Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.392 -1.418 0.468 C -1.425 -0.748 -0.234 C -1.466 0.664 -0.248 C 0.289 1.428 0.481 C 1.257 0.737 -0.268 C 1.306 -0.652 -0.276 H -1.388 1.18 -1.208 H -1.349 -1.291 -1.176 H -2.015 -1.281 0.52 H 0.358 -2.499 0.326 H 0.188 2.507 0.347 H 0.066 1.093 1.502 H 1.94 1.298 -0.914 H 2.025 -1.156 -0.929 H 0.163 -1.102 1.492 H -2.11 1.179 0.469 Add virtual bond connecting atoms H11 and C4 Dist= 2.06D+00. Add virtual bond connecting atoms H12 and C4 Dist= 2.07D+00. Add virtual bond connecting atoms H13 and C5 Dist= 2.07D+00. Add virtual bond connecting atoms H14 and C6 Dist= 2.07D+00. Add virtual bond connecting atoms H15 and C1 Dist= 2.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.8809 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.3979 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(3,4) 2.0482 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.7241 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.092 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3899 calculate D2E/DX2 analytically ! ! R10 R(5,7) 2.8418 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.8221 calculate D2E/DX2 analytically ! ! R14 R(8,10) 2.5747 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.8298 calculate D2E/DX2 analytically ! ! R16 R(11,13) 2.4741 calculate D2E/DX2 analytically ! ! R17 R(11,14) 4.2919 calculate D2E/DX2 analytically ! ! R18 R(14,15) 3.0547 calculate D2E/DX2 analytically ! ! R19 R(14,16) 4.9502 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 27.296 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 26.9618 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.3113 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 47.3959 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 83.631 calculate D2E/DX2 analytically ! ! A6 A(8,1,15) 118.2718 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 68.1918 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 51.428 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 30.2429 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 104.2202 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 92.4734 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 90.4871 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 22.5149 calculate D2E/DX2 analytically ! ! A14 A(3,5,13) 129.9186 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 100.7601 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 119.1251 calculate D2E/DX2 analytically ! ! A17 A(7,5,13) 107.7945 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 119.1367 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 68.1314 calculate D2E/DX2 analytically ! ! A20 A(1,8,10) 25.019 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 72.6572 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 60.9347 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 32.1736 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 89.5023 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 63.6842 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 29.3463 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 60.5196 calculate D2E/DX2 analytically ! ! A28 A(6,14,11) 31.597 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 28.1618 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 20.8288 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 59.2286 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 32.4278 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 42.1552 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 29.1831 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 178.6203 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -151.9602 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -150.5205 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -121.101 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) 70.8752 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 100.2947 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -36.3294 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -132.0966 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -67.5815 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -163.3487 calculate D2E/DX2 analytically ! ! D11 D(15,1,8,9) -19.3204 calculate D2E/DX2 analytically ! ! D12 D(15,1,8,10) -115.0876 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,14) -129.2927 calculate D2E/DX2 analytically ! ! D14 D(3,1,15,14) -103.3721 calculate D2E/DX2 analytically ! ! D15 D(8,1,15,14) -136.9205 calculate D2E/DX2 analytically ! ! D16 D(1,3,4,11) 174.2902 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,12) -70.8199 calculate D2E/DX2 analytically ! ! D18 D(5,3,4,11) 124.6074 calculate D2E/DX2 analytically ! ! D19 D(5,3,4,12) -120.5027 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,6) 19.2163 calculate D2E/DX2 analytically ! ! D21 D(1,3,5,7) 137.06 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,13) 149.1384 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,6) 134.3319 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,7) -107.8244 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,13) -95.7461 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -115.3243 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -106.9523 calculate D2E/DX2 analytically ! ! D28 D(3,5,6,14) 137.5734 calculate D2E/DX2 analytically ! ! D29 D(7,5,6,14) 117.413 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,14) -0.102 calculate D2E/DX2 analytically ! ! D31 D(3,5,13,11) 55.0257 calculate D2E/DX2 analytically ! ! D32 D(6,5,13,11) 173.6366 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,11) 59.853 calculate D2E/DX2 analytically ! ! D34 D(5,6,14,11) -6.1462 calculate D2E/DX2 analytically ! ! D35 D(5,6,14,15) 159.2641 calculate D2E/DX2 analytically ! ! D36 D(5,6,14,16) -81.2227 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,5) 2.5668 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,5) 20.6971 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,5) -6.5354 calculate D2E/DX2 analytically ! ! D40 D(4,11,14,6) 4.0512 calculate D2E/DX2 analytically ! ! D41 D(4,11,14,15) -3.9021 calculate D2E/DX2 analytically ! ! D42 D(4,11,14,16) 43.8976 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,6) 19.6969 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 11.7437 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 59.5433 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,6) 169.0004 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 161.0471 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) -151.1532 calculate D2E/DX2 analytically ! ! D49 D(6,14,15,1) 104.6097 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) 113.4455 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 77.1539 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392000 -1.418000 0.468000 2 6 0 -1.425000 -0.748000 -0.234000 3 6 0 -1.466000 0.664000 -0.248000 4 6 0 0.289000 1.428000 0.481000 5 6 0 1.257000 0.737000 -0.268000 6 6 0 1.306000 -0.652000 -0.276000 7 1 0 -1.388000 1.180000 -1.208000 8 1 0 -1.349000 -1.291000 -1.176000 9 1 0 -2.015000 -1.281000 0.520000 10 1 0 0.358000 -2.499000 0.326000 11 1 0 0.188000 2.507000 0.347000 12 1 0 0.066000 1.093000 1.502000 13 1 0 1.940000 1.298000 -0.914000 14 1 0 2.025000 -1.156000 -0.929000 15 1 0 0.163000 -1.102000 1.492000 16 1 0 -2.110000 1.179000 0.469000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.059901 0.000000 3 C 2.880893 1.412665 0.000000 4 C 2.847893 2.860769 2.048209 0.000000 5 C 2.435969 3.065861 2.724052 1.405527 0.000000 6 C 1.405592 2.733010 3.068652 2.435927 1.389887 7 H 3.567489 2.160377 1.092676 2.393022 2.841808 8 H 2.397905 1.089949 2.167233 3.580734 3.424687 9 H 2.411456 1.095767 2.162001 3.556490 3.924188 10 H 1.090817 2.560994 3.696082 3.930663 3.410679 11 H 3.932160 3.678907 2.546839 1.091970 2.157287 12 H 2.735060 2.937015 2.365072 1.097449 2.162896 13 H 3.418023 3.996466 3.527938 2.165347 1.094772 14 H 2.164935 3.542879 3.995403 3.417434 2.147136 15 H 1.095844 2.371948 2.966479 2.727434 2.770624 16 H 3.606163 2.162582 1.092726 2.411917 3.474942 6 7 8 9 10 6 C 0.000000 7 H 3.388581 0.000000 8 H 2.875299 2.471515 0.000000 9 H 3.472506 3.071748 1.822106 0.000000 10 H 2.161601 4.351633 2.574707 2.674376 0.000000 11 H 3.408421 2.581226 4.371121 4.385440 5.008930 12 H 2.782788 3.076652 3.854525 3.306170 3.790871 13 H 2.147440 3.343044 4.193934 4.934534 4.296223 14 H 1.094251 4.145275 3.385721 4.293813 2.481444 15 H 2.152852 3.860457 3.072473 2.391759 1.830079 16 H 3.946725 1.825819 3.063665 2.462362 4.431609 11 12 13 14 15 11 H 0.000000 12 H 1.829837 0.000000 13 H 2.474127 3.064467 0.000000 14 H 4.291889 3.847784 2.455517 0.000000 15 H 3.786361 2.197165 3.834914 3.054701 0.000000 16 H 2.656929 2.410282 4.281279 4.950238 3.378760 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 0.394808 -1.417020 0.469001 2 6 0 -1.423736 -0.750430 -0.232246 3 6 0 -1.467201 0.661492 -0.246719 4 6 0 0.286863 1.428800 0.481060 5 6 0 1.255657 0.739223 -0.268224 6 6 0 1.307070 -0.649693 -0.275764 7 1 0 -1.390620 1.177290 -1.206941 8 1 0 -1.347302 -1.293627 -1.174097 9 1 0 -2.012398 -1.284191 0.522261 10 1 0 0.362612 -2.498128 0.327398 11 1 0 0.183912 2.507576 0.346737 12 1 0 0.065000 1.093771 1.502298 13 1 0 1.937329 1.301183 -0.914791 14 1 0 2.026591 -1.152670 -0.928978 15 1 0 0.165814 -1.101060 1.493014 16 1 0 -2.111707 1.175622 0.470451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019283 3.8506750 2.4139610 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 141.9112183553 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 Simple Huckel Guess. 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) = 0.108659715144 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0051 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.33D-03 Max=3.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.22D-04 Max=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.02D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.69D-06 Max=2.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.47D-07 Max=6.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.40D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.35715 -1.16613 -1.10117 -0.89426 -0.81724 Alpha occ. eigenvalues -- -0.68354 -0.61442 -0.58216 -0.52521 -0.50945 Alpha occ. eigenvalues -- -0.49503 -0.47438 -0.45908 -0.43558 -0.42468 Alpha occ. eigenvalues -- -0.32999 -0.32466 Alpha virt. eigenvalues -- 0.02973 0.03219 0.10956 0.15561 0.15700 Alpha virt. eigenvalues -- 0.16523 0.16597 0.17300 0.17400 0.18807 Alpha virt. eigenvalues -- 0.18973 0.19093 0.20010 0.20197 0.20298 Alpha virt. eigenvalues -- 0.21879 0.22222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.192442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.191694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162525 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165444 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163934 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 0.899926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898743 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901068 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896713 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 0.878404 0.000000 0.000000 0.000000 14 H 0.000000 0.878831 0.000000 0.000000 15 H 0.000000 0.000000 0.897372 0.000000 16 H 0.000000 0.000000 0.000000 0.901746 Mulliken charges: 1 1 C -0.164638 2 C -0.192442 3 C -0.191694 4 C -0.162525 5 C -0.165444 6 C -0.163934 7 H 0.100074 8 H 0.101257 9 H 0.095795 10 H 0.098932 11 H 0.097685 12 H 0.103287 13 H 0.121596 14 H 0.121169 15 H 0.102628 16 H 0.098254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036922 2 C 0.004610 3 C 0.006634 4 C 0.038447 5 C -0.043848 6 C -0.042765 APT charges: 1 1 C -0.164638 2 C -0.192442 3 C -0.191694 4 C -0.162525 5 C -0.165444 6 C -0.163934 7 H 0.100074 8 H 0.101257 9 H 0.095795 10 H 0.098932 11 H 0.097685 12 H 0.103287 13 H 0.121596 14 H 0.121169 15 H 0.102628 16 H 0.098254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036922 2 C 0.004610 3 C 0.006634 4 C 0.038447 5 C -0.043848 6 C -0.042765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4759 Y= -0.0120 Z= 0.1437 Tot= 0.4973 N-N= 1.419112183553D+02 E-N=-2.398109555089D+02 KE=-2.140592051661D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.124 -0.203 60.258 -2.078 -0.074 25.942 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030379292 0.015640732 -0.007817756 2 6 0.029975722 -0.013272694 0.013771513 3 6 0.031923369 0.013425254 0.009672537 4 6 -0.030753866 -0.015432297 -0.007829724 5 6 0.004143141 -0.026748221 0.001105402 6 6 0.001869419 0.026220179 0.000952034 7 1 0.000157247 0.001503184 -0.006694990 8 1 0.001004858 -0.001535404 -0.008203243 9 1 -0.002281284 -0.000742686 0.004418830 10 1 -0.001541688 -0.005308187 -0.003338518 11 1 -0.001781271 0.005003346 -0.002877426 12 1 -0.000064300 -0.002107159 0.004161764 13 1 0.000775435 0.002212735 -0.004053307 14 1 0.001168991 -0.002235126 -0.004413791 15 1 -0.001303594 0.001762651 0.005445428 16 1 -0.002912887 0.001613693 0.005701246 ------------------------------------------------------------------- Cartesian Forces: Max 0.031923369 RMS 0.011924893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035451309 RMS 0.006365888 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12363 0.00041 0.00188 0.00399 0.00723 Eigenvalues --- 0.01105 0.01305 0.01482 0.01599 0.01812 Eigenvalues --- 0.02163 0.02434 0.03444 0.04212 0.04606 Eigenvalues --- 0.05085 0.05267 0.06191 0.07186 0.07285 Eigenvalues --- 0.08122 0.08718 0.09530 0.11959 0.16633 Eigenvalues --- 0.18741 0.23148 0.25546 0.26523 0.29610 Eigenvalues --- 0.32971 0.34357 0.45617 0.68787 0.74864 Eigenvalues --- 0.92904 1.31570 1.93560 2.28988 2.47787 Eigenvalues --- 3.92824 7.63073 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 -0.61880 -0.56533 -0.23395 -0.16804 0.15918 D31 R9 D21 D40 D50 1 -0.11572 -0.11029 -0.09084 -0.09071 -0.08552 RFO step: Lambda0=1.449314073D-02 Lambda=-6.62942577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.03443172 RMS(Int)= 0.00241469 Iteration 2 RMS(Cart)= 0.00202571 RMS(Int)= 0.00107472 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00107470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89265 -0.03545 0.00000 0.07207 0.07207 3.96472 R2 5.44410 -0.00206 0.00000 0.02139 0.02001 5.46411 R3 4.53138 0.00653 0.00000 -0.00165 -0.00165 4.52974 R4 2.07084 0.00357 0.00000 0.00684 0.00882 2.07966 R5 3.87055 -0.02278 0.00000 0.16491 0.16486 4.03542 R6 5.14771 -0.00740 0.00000 0.05702 0.05790 5.20562 R7 2.06352 0.00167 0.00000 0.00768 0.00882 2.07234 R8 2.07388 0.00191 0.00000 0.00334 0.00571 2.07959 R9 2.62651 -0.01743 0.00000 0.00478 0.00657 2.63307 R10 5.37024 0.00230 0.00000 -0.03989 -0.03989 5.33035 R11 2.06882 -0.00072 0.00000 0.01056 0.01037 2.07919 R12 2.06784 0.00220 0.00000 0.01151 0.01387 2.08171 R13 3.44328 0.00494 0.00000 0.05453 0.05453 3.49781 R14 4.86549 -0.00048 0.00000 -0.06609 -0.06609 4.79940 R15 3.45789 0.00316 0.00000 0.03819 0.03615 3.49404 R16 4.67542 0.00995 0.00000 0.00801 0.00841 4.68383 R17 8.11050 -0.00536 0.00000 0.00762 0.00736 8.11786 R18 5.77255 0.00305 0.00000 0.06978 0.06804 5.84059 R19 9.35459 0.00480 0.00000 -0.09234 -0.09234 9.26225 A1 0.47641 0.00380 0.00000 -0.00979 -0.00995 0.46646 A2 0.47057 0.00274 0.00000 0.00535 0.00500 0.47557 A3 1.61114 0.00173 0.00000 -0.02919 -0.02754 1.58359 A4 0.82721 0.00454 0.00000 -0.00631 -0.00711 0.82010 A5 1.45964 0.00145 0.00000 -0.02869 -0.02629 1.43335 A6 2.06423 0.00462 0.00000 -0.02077 -0.01964 2.04459 A7 1.19017 0.00182 0.00000 -0.03073 -0.03231 1.15787 A8 0.89759 0.00093 0.00000 -0.01269 -0.01390 0.88369 A9 0.52784 0.00317 0.00000 -0.01039 -0.01097 0.51687 A10 1.81899 -0.00129 0.00000 -0.03662 -0.03539 1.78359 A11 1.61396 0.00446 0.00000 -0.07913 -0.07906 1.53491 A12 1.57930 0.00032 0.00000 -0.01446 -0.01433 1.56497 A13 0.39296 0.01130 0.00000 0.00276 0.00334 0.39630 A14 2.26751 -0.00180 0.00000 -0.06489 -0.06561 2.20190 A15 1.75859 0.00502 0.00000 0.00257 0.00273 1.76133 A16 2.07912 0.00334 0.00000 -0.00063 -0.00452 2.07461 A17 1.88137 -0.01263 0.00000 -0.07425 -0.07394 1.80743 A18 2.07933 0.00011 0.00000 -0.00028 -0.00009 2.07923 A19 1.18912 -0.00258 0.00000 -0.01617 -0.01609 1.17303 A20 0.43666 0.02980 0.00000 0.00844 0.00846 0.44512 A21 1.26811 0.00465 0.00000 -0.02630 -0.02640 1.24171 A22 1.06351 0.00130 0.00000 -0.01625 -0.01495 1.04856 A23 0.56154 0.00141 0.00000 -0.01708 -0.01488 0.54666 A24 1.56211 0.00021 0.00000 0.01719 0.01427 1.57638 A25 1.11150 0.00071 0.00000 -0.00357 -0.00469 1.10681 A26 0.51219 -0.00017 0.00000 0.00284 0.00203 0.51422 A27 1.05627 0.00007 0.00000 -0.00294 -0.00484 1.05142 A28 0.55147 -0.00361 0.00000 -0.00070 -0.00027 0.55120 A29 0.49152 0.00443 0.00000 -0.02358 -0.02214 0.46937 A30 0.36353 -0.00460 0.00000 0.03216 0.03171 0.39524 A31 1.03373 0.00094 0.00000 -0.01552 -0.01577 1.01796 A32 0.56597 -0.00393 0.00000 0.00042 0.00069 0.56666 A33 0.73575 -0.00038 0.00000 -0.01463 -0.01469 0.72106 A34 0.50934 0.00064 0.00000 -0.05688 -0.05689 0.45245 D1 3.11751 -0.00274 0.00000 0.02194 0.02157 3.13908 D2 -2.65221 0.00063 0.00000 0.02774 0.02719 -2.62502 D3 -2.62708 -0.00022 0.00000 0.03588 0.03639 -2.59069 D4 -2.11361 0.00315 0.00000 0.04168 0.04201 -2.07160 D5 1.23700 -0.00092 0.00000 0.02251 0.02298 1.25999 D6 1.75047 0.00245 0.00000 0.02831 0.02860 1.77907 D7 -0.63407 0.00034 0.00000 0.00759 0.00759 -0.62648 D8 -2.30552 0.00179 0.00000 0.04163 0.04160 -2.26392 D9 -1.17952 -0.00343 0.00000 0.01132 0.01055 -1.16897 D10 -2.85097 -0.00197 0.00000 0.04536 0.04455 -2.80642 D11 -0.33720 -0.00136 0.00000 -0.02179 -0.02097 -0.35817 D12 -2.00866 0.00010 0.00000 0.01225 0.01304 -1.99562 D13 -2.25658 -0.00043 0.00000 0.04807 0.04862 -2.20796 D14 -1.80418 0.00347 0.00000 0.03837 0.03912 -1.76507 D15 -2.38971 -0.00042 0.00000 0.05968 0.06007 -2.32965 D16 3.04194 -0.00084 0.00000 0.01612 0.01576 3.05770 D17 -1.23604 0.00044 0.00000 0.01304 0.01317 -1.22287 D18 2.17481 -0.00236 0.00000 -0.00509 -0.00556 2.16925 D19 -2.10317 -0.00108 0.00000 -0.00817 -0.00815 -2.11132 D20 0.33539 -0.00079 0.00000 0.01444 0.01500 0.35039 D21 2.39215 -0.00138 0.00000 0.05781 0.05789 2.45004 D22 2.60296 0.00324 0.00000 -0.04853 -0.04613 2.55683 D23 2.34453 -0.00350 0.00000 -0.01930 -0.01942 2.32512 D24 -1.88189 -0.00409 0.00000 0.02407 0.02347 -1.85842 D25 -1.67108 0.00053 0.00000 -0.08227 -0.08054 -1.75162 D26 -2.01279 0.00086 0.00000 0.06393 0.06429 -1.94849 D27 -1.86667 0.00020 0.00000 0.08122 0.08141 -1.78526 D28 2.40111 0.00217 0.00000 -0.07008 -0.06958 2.33153 D29 2.04924 -0.00830 0.00000 -0.06429 -0.06401 1.98524 D30 -0.00178 0.00216 0.00000 0.02704 0.02756 0.02578 D31 0.96038 -0.00518 0.00000 0.05583 0.05328 1.01366 D32 3.03053 -0.00241 0.00000 -0.04035 -0.04041 2.99012 D33 1.04463 -0.00140 0.00000 0.01241 0.01137 1.05600 D34 -0.10727 -0.00214 0.00000 -0.02477 -0.02431 -0.13158 D35 2.77968 -0.00014 0.00000 0.09196 0.09328 2.87297 D36 -1.41760 -0.00322 0.00000 0.00398 0.00428 -1.41332 D37 0.04480 -0.00150 0.00000 -0.01491 -0.01491 0.02989 D38 0.36123 0.00022 0.00000 -0.09960 -0.10062 0.26062 D39 -0.11406 -0.00119 0.00000 -0.02857 -0.02866 -0.14272 D40 0.07071 -0.00209 0.00000 0.00575 0.00694 0.07764 D41 -0.06810 -0.00209 0.00000 0.07326 0.07307 0.00497 D42 0.76616 -0.00678 0.00000 0.06936 0.06951 0.83567 D43 0.34378 0.00026 0.00000 -0.10286 -0.10220 0.24157 D44 0.20497 0.00025 0.00000 -0.03535 -0.03607 0.16889 D45 1.03923 -0.00443 0.00000 -0.03926 -0.03963 0.99960 D46 2.94961 -0.00116 0.00000 -0.02206 -0.02081 2.92880 D47 2.81080 -0.00117 0.00000 0.04545 0.04532 2.85613 D48 -2.63812 -0.00585 0.00000 0.04154 0.04176 -2.59636 D49 1.82578 0.00037 0.00000 0.14902 0.15107 1.97685 D50 1.98000 -0.00182 0.00000 0.08058 0.08103 2.06102 D51 1.34659 0.00554 0.00000 0.07083 0.07040 1.41699 Item Value Threshold Converged? Maximum Force 0.035451 0.000450 NO RMS Force 0.006366 0.000300 NO Maximum Displacement 0.131805 0.001800 NO RMS Displacement 0.035129 0.001200 NO Predicted change in Energy= 3.862587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407677 -1.392524 0.500255 2 6 0 -1.436425 -0.742958 -0.260738 3 6 0 -1.495710 0.643461 -0.269520 4 6 0 0.332204 1.428716 0.506535 5 6 0 1.257313 0.738973 -0.260766 6 6 0 1.297522 -0.653808 -0.263019 7 1 0 -1.359316 1.199375 -1.208205 8 1 0 -1.279252 -1.290091 -1.199611 9 1 0 -1.985383 -1.304908 0.511302 10 1 0 0.345580 -2.478784 0.348672 11 1 0 0.198077 2.508197 0.367474 12 1 0 0.027933 1.052727 1.495011 13 1 0 1.890055 1.289783 -0.972680 14 1 0 1.978316 -1.169521 -0.958767 15 1 0 0.122943 -1.062507 1.510768 16 1 0 -2.070536 1.172871 0.505289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098037 0.000000 3 C 2.891483 1.387714 0.000000 4 C 2.822257 2.903950 2.135452 0.000000 5 C 2.417502 3.074467 2.754693 1.385757 0.000000 6 C 1.385682 2.735401 3.079788 2.420941 1.393363 7 H 3.571981 2.162475 1.099443 2.419539 2.820702 8 H 2.397033 1.097971 2.156513 3.591606 3.381227 9 H 2.394689 1.101448 2.155367 3.583843 3.910066 10 H 1.098541 2.561252 3.677080 3.910710 3.399504 11 H 3.908605 3.692730 2.598445 1.096635 2.155649 12 H 2.667021 2.907144 2.366972 1.100470 2.166234 13 H 3.400258 3.962873 3.517893 2.152738 1.100262 14 H 2.155315 3.511361 3.978796 3.406997 2.156247 15 H 1.100509 2.381590 2.949540 2.694154 2.769559 16 H 3.566906 2.158540 1.100468 2.416323 3.442337 6 7 8 9 10 6 C 0.000000 7 H 3.374382 0.000000 8 H 2.814574 2.490769 0.000000 9 H 3.435254 3.101629 1.850963 0.000000 10 H 2.147300 4.342740 2.539733 2.614923 0.000000 11 H 3.406549 2.573179 4.366377 4.396357 4.989197 12 H 2.759490 3.041931 3.802436 3.252625 3.726467 13 H 2.152268 3.259150 4.092891 4.894246 4.281760 14 H 1.101592 4.100448 3.268684 4.229698 2.467669 15 H 2.166331 3.834843 3.060081 2.345790 1.845501 16 H 3.907796 1.855425 3.098225 2.479249 4.381406 11 12 13 14 15 11 H 0.000000 12 H 1.848968 0.000000 13 H 2.478576 3.100515 0.000000 14 H 4.295787 3.842318 2.460927 0.000000 15 H 3.750026 2.117426 3.850125 3.090706 0.000000 16 H 2.636037 2.323264 4.228988 4.901374 3.289263 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 0.333475 -1.414022 0.494524 2 6 0 -1.480712 -0.661328 -0.242995 3 6 0 -1.461234 0.726212 -0.253199 4 6 0 0.418522 1.406952 0.497310 5 6 0 1.292640 0.665101 -0.281085 6 6 0 1.253610 -0.727715 -0.281652 7 1 0 -1.305991 1.272689 -1.194494 8 1 0 -1.367405 -1.217296 -1.182996 9 1 0 -2.050380 -1.190522 0.537146 10 1 0 0.207741 -2.495122 0.345507 11 1 0 0.344109 2.492195 0.358319 12 1 0 0.106575 1.049692 1.490329 13 1 0 1.946116 1.178460 -1.002199 14 1 0 1.894670 -1.281872 -0.985539 15 1 0 0.081441 -1.067509 1.508195 16 1 0 -1.994676 1.288086 0.528316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147090 3.7952505 2.4202933 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 141.9320635029 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.001285 -0.004061 0.029310 Ang= 3.39 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) = 0.112253840967 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.004644867 -0.001418406 0.000100737 2 6 0.004022190 -0.001471585 0.002562998 3 6 0.006989086 0.002506601 0.002333281 4 6 -0.005624308 -0.003267391 -0.001312957 5 6 0.000391856 -0.000864912 0.001288540 6 6 0.002797874 0.003300479 0.001422507 7 1 0.000241432 -0.000674815 -0.000021513 8 1 0.000775523 -0.000224774 -0.001512346 9 1 0.000667869 0.000395387 0.000360868 10 1 -0.000873242 -0.000994485 -0.000405613 11 1 -0.000394575 0.001081302 -0.000767407 12 1 -0.000224014 -0.000326723 0.000298219 13 1 -0.000502996 0.000182732 -0.001791676 14 1 -0.002146907 0.000519814 -0.002151598 15 1 -0.001998285 0.001554063 -0.000397252 16 1 0.000523364 -0.000297286 -0.000006791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006989086 RMS 0.002064676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006249572 RMS 0.001147201 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.13175 0.00064 0.00178 0.00490 0.00812 Eigenvalues --- 0.01125 0.01308 0.01493 0.01594 0.01844 Eigenvalues --- 0.02174 0.02441 0.03480 0.04208 0.04596 Eigenvalues --- 0.05080 0.05279 0.06190 0.07162 0.07287 Eigenvalues --- 0.08110 0.08763 0.09525 0.11964 0.16625 Eigenvalues --- 0.18739 0.23145 0.25560 0.26515 0.29593 Eigenvalues --- 0.32938 0.34345 0.45640 0.68633 0.74750 Eigenvalues --- 0.92892 1.31192 1.93323 2.28896 2.47668 Eigenvalues --- 3.91431 7.62932 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.61936 0.55577 0.23169 0.16477 -0.16043 R9 D31 D40 D50 D21 1 0.11702 0.11630 0.09184 0.08984 0.08885 RFO step: Lambda0=4.180052991D-04 Lambda=-1.41367930D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.02957844 RMS(Int)= 0.00211102 Iteration 2 RMS(Cart)= 0.00242383 RMS(Int)= 0.00102233 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00102231 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96472 -0.00492 0.00000 0.12566 0.12566 4.09037 R2 5.46411 -0.00072 0.00000 0.07822 0.07608 5.54019 R3 4.52974 0.00067 0.00000 0.03558 0.03558 4.56532 R4 2.07966 -0.00014 0.00000 0.00041 0.00212 2.08178 R5 4.03542 -0.00502 0.00000 -0.11882 -0.11912 3.91630 R6 5.20562 -0.00172 0.00000 -0.10446 -0.10319 5.10242 R7 2.07234 0.00056 0.00000 0.00509 0.00447 2.07681 R8 2.07959 -0.00004 0.00000 0.00164 0.00166 2.08125 R9 2.63307 -0.00111 0.00000 0.01040 0.01211 2.64519 R10 5.33035 -0.00033 0.00000 -0.10952 -0.10952 5.22084 R11 2.07919 0.00036 0.00000 0.00236 0.00262 2.08181 R12 2.08171 -0.00005 0.00000 0.00371 0.00536 2.08706 R13 3.49781 0.00008 0.00000 0.01955 0.01955 3.51737 R14 4.79940 -0.00034 0.00000 0.02249 0.02249 4.82189 R15 3.49404 0.00056 0.00000 0.00537 0.00545 3.49949 R16 4.68383 0.00087 0.00000 -0.02011 -0.02030 4.66353 R17 8.11786 -0.00018 0.00000 -0.01460 -0.01403 8.10383 R18 5.84059 0.00160 0.00000 0.04151 0.04011 5.88070 R19 9.26225 -0.00058 0.00000 -0.05027 -0.05027 9.21198 A1 0.46646 -0.00010 0.00000 -0.00742 -0.00784 0.45862 A2 0.47557 0.00089 0.00000 -0.00318 -0.00369 0.47188 A3 1.58359 0.00022 0.00000 -0.04511 -0.04269 1.54090 A4 0.82010 0.00048 0.00000 -0.01260 -0.01389 0.80621 A5 1.43335 0.00045 0.00000 -0.03083 -0.02750 1.40585 A6 2.04459 0.00110 0.00000 -0.04819 -0.04635 1.99824 A7 1.15787 0.00142 0.00000 -0.00469 -0.00660 1.15126 A8 0.88369 0.00133 0.00000 -0.00148 -0.00344 0.88025 A9 0.51687 0.00034 0.00000 0.01054 0.01050 0.52737 A10 1.78359 -0.00035 0.00000 -0.00846 -0.00933 1.77426 A11 1.53491 0.00030 0.00000 0.02823 0.02815 1.56306 A12 1.56497 0.00028 0.00000 0.02580 0.02721 1.59219 A13 0.39630 -0.00053 0.00000 0.00803 0.00804 0.40433 A14 2.20190 -0.00065 0.00000 -0.06074 -0.06072 2.14118 A15 1.76133 -0.00010 0.00000 0.02086 0.02157 1.78290 A16 2.07461 0.00028 0.00000 -0.00704 -0.00849 2.06612 A17 1.80743 -0.00010 0.00000 -0.06859 -0.06854 1.73889 A18 2.07923 0.00032 0.00000 -0.00944 -0.01021 2.06903 A19 1.17303 -0.00223 0.00000 0.00424 0.00425 1.17728 A20 0.44512 0.00625 0.00000 -0.00260 -0.00259 0.44253 A21 1.24171 -0.00039 0.00000 0.00768 0.00767 1.24938 A22 1.04856 0.00046 0.00000 0.00902 0.00861 1.05717 A23 0.54666 0.00025 0.00000 0.01075 0.01093 0.55758 A24 1.57638 0.00027 0.00000 0.01108 0.01051 1.58688 A25 1.10681 0.00006 0.00000 0.01010 0.01011 1.11692 A26 0.51422 0.00019 0.00000 -0.00361 -0.00416 0.51006 A27 1.05142 -0.00002 0.00000 0.00299 0.00268 1.05410 A28 0.55120 -0.00049 0.00000 0.01627 0.01764 0.56884 A29 0.46937 0.00113 0.00000 -0.02495 -0.02439 0.44498 A30 0.39524 -0.00011 0.00000 0.05099 0.05105 0.44629 A31 1.01796 0.00072 0.00000 -0.00390 -0.00416 1.01380 A32 0.56666 -0.00042 0.00000 -0.01237 -0.01400 0.55266 A33 0.72106 0.00035 0.00000 0.01702 0.01783 0.73889 A34 0.45245 0.00139 0.00000 -0.03954 -0.03803 0.41442 D1 3.13908 -0.00048 0.00000 -0.02775 -0.02865 3.11043 D2 -2.62502 -0.00052 0.00000 -0.00959 -0.00999 -2.63501 D3 -2.59069 0.00062 0.00000 -0.01827 -0.01806 -2.60875 D4 -2.07160 0.00058 0.00000 -0.00011 0.00060 -2.07100 D5 1.25999 -0.00012 0.00000 0.00712 0.00760 1.26759 D6 1.77907 -0.00016 0.00000 0.02529 0.02627 1.80534 D7 -0.62648 0.00055 0.00000 0.01002 0.01003 -0.61644 D8 -2.26392 0.00025 0.00000 -0.00077 -0.00076 -2.26468 D9 -1.16897 0.00062 0.00000 0.00594 0.00494 -1.16404 D10 -2.80642 0.00033 0.00000 -0.00485 -0.00586 -2.81228 D11 -0.35817 0.00037 0.00000 0.00661 0.00761 -0.35056 D12 -1.99562 0.00007 0.00000 -0.00419 -0.00319 -1.99880 D13 -2.20796 0.00127 0.00000 0.11363 0.11430 -2.09366 D14 -1.76507 0.00123 0.00000 0.11163 0.11216 -1.65291 D15 -2.32965 0.00113 0.00000 0.11598 0.11621 -2.21344 D16 3.05770 0.00000 0.00000 -0.00034 -0.00151 3.05619 D17 -1.22287 0.00015 0.00000 0.00514 0.00433 -1.21853 D18 2.16925 -0.00053 0.00000 -0.01515 -0.01509 2.15415 D19 -2.11132 -0.00037 0.00000 -0.00967 -0.00925 -2.12057 D20 0.35039 -0.00056 0.00000 0.00478 0.00525 0.35563 D21 2.45004 -0.00089 0.00000 -0.01657 -0.01697 2.43307 D22 2.55683 -0.00027 0.00000 -0.01370 -0.01343 2.54340 D23 2.32512 -0.00045 0.00000 -0.02142 -0.02096 2.30416 D24 -1.85842 -0.00078 0.00000 -0.04276 -0.04318 -1.90159 D25 -1.75162 -0.00016 0.00000 -0.03990 -0.03964 -1.79126 D26 -1.94849 -0.00002 0.00000 0.04125 0.04086 -1.90763 D27 -1.78526 -0.00023 0.00000 0.02648 0.02601 -1.75925 D28 2.33153 0.00029 0.00000 -0.07393 -0.07338 2.25815 D29 1.98524 0.00068 0.00000 -0.08681 -0.08666 1.89858 D30 0.02578 0.00075 0.00000 -0.01404 -0.01408 0.01170 D31 1.01366 -0.00105 0.00000 0.00345 0.00172 1.01539 D32 2.99012 -0.00091 0.00000 -0.01960 -0.01906 2.97107 D33 1.05600 -0.00086 0.00000 0.00470 0.00334 1.05934 D34 -0.13158 -0.00061 0.00000 -0.02262 -0.02102 -0.15260 D35 2.87297 0.00165 0.00000 0.10179 0.10328 2.97625 D36 -1.41332 -0.00054 0.00000 0.09474 0.09268 -1.32064 D37 0.02989 -0.00072 0.00000 -0.03903 -0.03928 -0.00939 D38 0.26062 -0.00067 0.00000 -0.04597 -0.04627 0.21434 D39 -0.14272 -0.00052 0.00000 -0.02760 -0.02759 -0.17031 D40 0.07764 -0.00075 0.00000 -0.07762 -0.07615 0.00150 D41 0.00497 0.00031 0.00000 -0.00854 -0.00993 -0.00497 D42 0.83567 -0.00038 0.00000 0.02346 0.02365 0.85932 D43 0.24157 -0.00054 0.00000 -0.07782 -0.07633 0.16524 D44 0.16889 0.00052 0.00000 -0.00874 -0.01011 0.15878 D45 0.99960 -0.00018 0.00000 0.02326 0.02347 1.02307 D46 2.92880 -0.00036 0.00000 -0.05429 -0.05261 2.87619 D47 2.85613 0.00070 0.00000 0.01479 0.01361 2.86973 D48 -2.59636 0.00001 0.00000 0.04679 0.04719 -2.54917 D49 1.97685 0.00087 0.00000 0.17743 0.17952 2.15638 D50 2.06102 -0.00061 0.00000 0.10376 0.10344 2.16446 D51 1.41699 0.00066 0.00000 0.11095 0.11282 1.52981 Item Value Threshold Converged? Maximum Force 0.006250 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.126448 0.001800 NO RMS Displacement 0.030910 0.001200 NO Predicted change in Energy=-6.667307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448045 -1.409523 0.523555 2 6 0 -1.444734 -0.714412 -0.263468 3 6 0 -1.464310 0.663836 -0.275933 4 6 0 0.301101 1.404484 0.517587 5 6 0 1.234811 0.731374 -0.250282 6 6 0 1.299775 -0.666888 -0.253389 7 1 0 -1.308492 1.197597 -1.223432 8 1 0 -1.249565 -1.271236 -1.189744 9 1 0 -1.967435 -1.275750 0.527557 10 1 0 0.370429 -2.492387 0.357916 11 1 0 0.168791 2.486974 0.381542 12 1 0 0.004067 1.026868 1.508621 13 1 0 1.823142 1.284568 -0.999595 14 1 0 1.946216 -1.163542 -0.998512 15 1 0 0.120123 -1.072110 1.519652 16 1 0 -2.050964 1.209146 0.469925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164531 0.000000 3 C 2.931740 1.378444 0.000000 4 C 2.817848 2.854419 2.072415 0.000000 5 C 2.408581 3.044738 2.700087 1.383660 0.000000 6 C 1.371347 2.744939 3.067817 2.425353 1.399774 7 H 3.596451 2.143798 1.098605 2.380070 2.762747 8 H 2.415863 1.098240 2.150738 3.532566 3.326433 9 H 2.419184 1.101833 2.158871 3.511411 3.858491 10 H 1.098205 2.615746 3.705371 3.900757 3.392594 11 H 3.909072 3.642578 2.534388 1.098999 2.148891 12 H 2.665234 2.876000 2.339349 1.101350 2.166976 13 H 3.386592 3.900874 3.422912 2.152401 1.101648 14 H 2.149817 3.498650 3.936130 3.405836 2.157927 15 H 1.101630 2.399217 2.957712 2.677762 2.761838 16 H 3.620131 2.146033 1.094454 2.360643 3.397540 6 7 8 9 10 6 C 0.000000 7 H 3.349678 0.000000 8 H 2.782289 2.469766 0.000000 9 H 3.413979 3.101227 1.861311 0.000000 10 H 2.137715 4.351484 2.551634 2.640945 0.000000 11 H 3.410148 2.533930 4.313331 4.329304 4.983498 12 H 2.766288 3.035798 3.759528 3.186119 3.720686 13 H 2.153815 3.140827 4.001227 4.822436 4.268325 14 H 1.104427 4.027243 3.203309 4.202159 2.467556 15 H 2.167823 3.836276 3.042453 2.320262 1.851883 16 H 3.907703 1.849015 3.090152 2.486967 4.424594 11 12 13 14 15 11 H 0.000000 12 H 1.851850 0.000000 13 H 2.467832 3.109114 0.000000 14 H 4.288363 3.854290 2.451202 0.000000 15 H 3.736943 2.102214 3.847182 3.111933 0.000000 16 H 2.562805 2.309819 4.144137 4.874772 3.319589 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 0.710254 -1.303150 0.498159 2 6 0 -1.293700 -0.970221 -0.249184 3 6 0 -1.569803 0.380285 -0.251831 4 6 0 0.041818 1.434222 0.514197 5 6 0 1.069521 0.949398 -0.275290 6 6 0 1.393636 -0.412264 -0.289182 7 1 0 -1.534434 0.936873 -1.198347 8 1 0 -1.016196 -1.477859 -1.182686 9 1 0 -1.687354 -1.621733 0.547437 10 1 0 0.832442 -2.380960 0.326548 11 1 0 -0.292342 2.473557 0.388035 12 1 0 -0.160503 1.004592 1.507904 13 1 0 1.529967 1.604997 -1.031468 14 1 0 2.106730 -0.777315 -1.049441 15 1 0 0.344548 -1.036044 1.502401 16 1 0 -2.233213 0.804276 0.508399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198584 3.8319772 2.4489648 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 142.2379913672 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992597 -0.004514 -0.001337 -0.121362 Ang= -13.95 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) = 0.112170353299 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.006288010 -0.007801270 0.005375498 2 6 0.001961281 -0.006098776 0.002337694 3 6 -0.000436655 0.000860701 -0.003412319 4 6 0.003194155 0.000563939 0.001202711 5 6 0.000889708 -0.000467646 -0.001243514 6 6 0.005843703 0.008181727 -0.004266183 7 1 0.000188414 0.001157717 -0.001687375 8 1 -0.000031831 -0.000715562 -0.000219180 9 1 0.000734300 0.001004625 -0.001337051 10 1 -0.000652103 -0.001120442 0.000773148 11 1 -0.000482505 0.000544848 -0.000023103 12 1 0.000251404 -0.000045111 0.000464345 13 1 0.000016597 -0.000005978 0.000009690 14 1 -0.001871321 0.000965836 0.000291250 15 1 -0.000856519 0.000662450 -0.001806194 16 1 -0.002460618 0.002312943 0.003540584 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181727 RMS 0.002762453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007071040 RMS 0.002618141 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13054 0.00039 0.00361 0.00502 0.00780 Eigenvalues --- 0.01121 0.01302 0.01497 0.01655 0.01809 Eigenvalues --- 0.02171 0.02424 0.03485 0.04204 0.04658 Eigenvalues --- 0.05082 0.05279 0.06190 0.07164 0.07272 Eigenvalues --- 0.08107 0.08764 0.09511 0.11968 0.16615 Eigenvalues --- 0.18737 0.23123 0.25571 0.26469 0.29578 Eigenvalues --- 0.32881 0.34266 0.45631 0.68260 0.74579 Eigenvalues --- 0.92879 1.29888 1.92934 2.28760 2.47521 Eigenvalues --- 3.91495 7.63004 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 -0.60778 -0.57046 -0.24450 0.16485 -0.15500 R9 D31 D40 D21 A7 1 -0.11867 -0.11469 -0.10031 -0.08959 0.08565 RFO step: Lambda0=7.607301522D-05 Lambda=-1.46549684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03678371 RMS(Int)= 0.00092869 Iteration 2 RMS(Cart)= 0.00076072 RMS(Int)= 0.00032204 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09037 -0.00452 0.00000 -0.11921 -0.11921 3.97116 R2 5.54019 0.00325 0.00000 -0.06709 -0.06732 5.47286 R3 4.56532 0.00047 0.00000 -0.05313 -0.05313 4.51219 R4 2.08178 -0.00228 0.00000 -0.00179 -0.00123 2.08055 R5 3.91630 0.00272 0.00000 0.12224 0.12232 4.03862 R6 5.10242 0.00135 0.00000 -0.01255 -0.01261 5.08982 R7 2.07681 0.00108 0.00000 -0.00159 -0.00178 2.07503 R8 2.08125 0.00035 0.00000 -0.00225 -0.00207 2.07918 R9 2.64519 -0.00262 0.00000 -0.00103 -0.00105 2.64414 R10 5.22084 0.00062 0.00000 -0.11774 -0.11774 5.10310 R11 2.08181 -0.00085 0.00000 -0.00137 -0.00170 2.08011 R12 2.08706 -0.00408 0.00000 -0.00593 -0.00557 2.08149 R13 3.51737 -0.00152 0.00000 -0.01058 -0.01058 3.50679 R14 4.82189 0.00059 0.00000 -0.05006 -0.05006 4.77183 R15 3.49949 -0.00003 0.00000 0.00103 0.00088 3.50037 R16 4.66353 0.00120 0.00000 0.02535 0.02574 4.68927 R17 8.10383 -0.00194 0.00000 -0.00766 -0.00739 8.09644 R18 5.88070 0.00378 0.00000 -0.01306 -0.01363 5.86707 R19 9.21198 0.00421 0.00000 -0.10796 -0.10796 9.10402 A1 0.45862 0.00558 0.00000 0.00503 0.00517 0.46379 A2 0.47188 0.00034 0.00000 0.00611 0.00613 0.47801 A3 1.54090 0.00579 0.00000 0.02648 0.02657 1.56748 A4 0.80621 0.00433 0.00000 0.01047 0.01051 0.81671 A5 1.40585 0.00397 0.00000 0.02852 0.02869 1.43454 A6 1.99824 0.00635 0.00000 0.03003 0.03001 2.02825 A7 1.15126 0.00522 0.00000 0.00825 0.00750 1.15877 A8 0.88025 0.00605 0.00000 0.01519 0.01517 0.89542 A9 0.52737 0.00022 0.00000 0.00595 0.00532 0.53270 A10 1.77426 0.00077 0.00000 0.00367 0.00414 1.77840 A11 1.56306 0.00011 0.00000 -0.01097 -0.01108 1.55198 A12 1.59219 -0.00176 0.00000 -0.03142 -0.03146 1.56073 A13 0.40433 0.00437 0.00000 0.00655 0.00643 0.41076 A14 2.14118 0.00124 0.00000 -0.01191 -0.01244 2.12874 A15 1.78290 0.00074 0.00000 -0.04042 -0.04073 1.74217 A16 2.06612 0.00130 0.00000 -0.00090 -0.00152 2.06460 A17 1.73889 -0.00313 0.00000 -0.01814 -0.01851 1.72038 A18 2.06903 0.00228 0.00000 -0.00097 -0.00045 2.06857 A19 1.17728 -0.00075 0.00000 -0.00299 -0.00303 1.17425 A20 0.44253 0.00417 0.00000 0.00513 0.00512 0.44765 A21 1.24938 0.00044 0.00000 0.01046 0.01050 1.25989 A22 1.05717 -0.00003 0.00000 -0.01176 -0.01106 1.04611 A23 0.55758 -0.00099 0.00000 -0.01059 -0.00944 0.54815 A24 1.58688 0.00037 0.00000 -0.00152 -0.00172 1.58516 A25 1.11692 -0.00051 0.00000 -0.00447 -0.00464 1.11228 A26 0.51006 0.00098 0.00000 0.00293 0.00290 0.51296 A27 1.05410 0.00011 0.00000 -0.00763 -0.00791 1.04619 A28 0.56884 -0.00245 0.00000 -0.00080 -0.00091 0.56794 A29 0.44498 0.00707 0.00000 -0.00349 -0.00315 0.44183 A30 0.44629 -0.00332 0.00000 0.04810 0.04837 0.49466 A31 1.01380 0.00463 0.00000 -0.00405 -0.00446 1.00934 A32 0.55266 -0.00202 0.00000 0.00995 0.01087 0.56352 A33 0.73889 0.00194 0.00000 0.02225 0.02240 0.76128 A34 0.41442 0.00649 0.00000 0.01282 0.01313 0.42755 D1 3.11043 -0.00012 0.00000 -0.05816 -0.05795 3.05248 D2 -2.63501 -0.00122 0.00000 -0.04918 -0.04941 -2.68442 D3 -2.60875 -0.00120 0.00000 -0.05861 -0.05822 -2.66696 D4 -2.07100 -0.00231 0.00000 -0.04963 -0.04968 -2.12068 D5 1.26759 -0.00122 0.00000 -0.05608 -0.05578 1.21181 D6 1.80534 -0.00232 0.00000 -0.04710 -0.04725 1.75809 D7 -0.61644 0.00342 0.00000 -0.00120 -0.00116 -0.61760 D8 -2.26468 0.00318 0.00000 -0.02981 -0.02975 -2.29444 D9 -1.16404 -0.00203 0.00000 0.00033 0.00002 -1.16402 D10 -2.81228 -0.00227 0.00000 -0.02828 -0.02857 -2.84085 D11 -0.35056 0.00171 0.00000 0.02278 0.02303 -0.32754 D12 -1.99880 0.00147 0.00000 -0.00583 -0.00557 -2.00437 D13 -2.09366 -0.00059 0.00000 0.01447 0.01483 -2.07883 D14 -1.65291 0.00452 0.00000 0.01917 0.01985 -1.63306 D15 -2.21344 0.00011 0.00000 0.00252 0.00266 -2.21078 D16 3.05619 0.00285 0.00000 0.01667 0.01706 3.07325 D17 -1.21853 0.00182 0.00000 0.01842 0.01870 -1.19984 D18 2.15415 -0.00066 0.00000 -0.00534 -0.00552 2.14864 D19 -2.12057 -0.00169 0.00000 -0.00358 -0.00388 -2.12445 D20 0.35563 -0.00066 0.00000 0.01243 0.01267 0.36831 D21 2.43307 0.00056 0.00000 -0.02722 -0.02697 2.40610 D22 2.54340 0.00019 0.00000 -0.01965 -0.01898 2.52441 D23 2.30416 -0.00093 0.00000 -0.00905 -0.00919 2.29497 D24 -1.90159 0.00029 0.00000 -0.04870 -0.04883 -1.95043 D25 -1.79126 -0.00008 0.00000 -0.04113 -0.04085 -1.83211 D26 -1.90763 0.00018 0.00000 0.05148 0.05104 -1.85659 D27 -1.75925 0.00057 0.00000 0.08249 0.08231 -1.67694 D28 2.25815 0.00116 0.00000 -0.06456 -0.06448 2.19367 D29 1.89858 -0.00249 0.00000 -0.07531 -0.07516 1.82342 D30 0.01170 0.00029 0.00000 -0.02725 -0.02719 -0.01550 D31 1.01539 0.00074 0.00000 0.05129 0.05122 1.06660 D32 2.97107 0.00040 0.00000 -0.00533 -0.00534 2.96573 D33 1.05934 0.00101 0.00000 0.05484 0.05495 1.11429 D34 -0.15260 -0.00015 0.00000 -0.01862 -0.01885 -0.17145 D35 2.97625 0.00248 0.00000 0.04988 0.05008 3.02633 D36 -1.32064 -0.00184 0.00000 -0.00537 -0.00464 -1.32528 D37 -0.00939 0.00081 0.00000 0.01297 0.01295 0.00356 D38 0.21434 0.00099 0.00000 -0.01867 -0.01859 0.19575 D39 -0.17031 0.00093 0.00000 -0.01710 -0.01702 -0.18733 D40 0.00150 0.00084 0.00000 0.00001 0.00027 0.00177 D41 -0.00497 0.00210 0.00000 0.03478 0.03510 0.03014 D42 0.85932 -0.00258 0.00000 0.09108 0.09102 0.95034 D43 0.16524 0.00079 0.00000 -0.05424 -0.05415 0.11110 D44 0.15878 0.00205 0.00000 -0.01947 -0.01932 0.13947 D45 1.02307 -0.00263 0.00000 0.03683 0.03660 1.05967 D46 2.87619 0.00062 0.00000 -0.05347 -0.05342 2.82277 D47 2.86973 0.00187 0.00000 -0.01870 -0.01859 2.85114 D48 -2.54917 -0.00281 0.00000 0.03760 0.03732 -2.51185 D49 2.15638 0.00178 0.00000 0.07684 0.07678 2.23316 D50 2.16446 0.00005 0.00000 0.03338 0.03301 2.19747 D51 1.52981 0.00697 0.00000 0.00411 0.00381 1.53363 Item Value Threshold Converged? Maximum Force 0.007071 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.136322 0.001800 NO RMS Displacement 0.036738 0.001200 NO Predicted change in Energy=-8.071065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421777 -1.405207 0.512636 2 6 0 -1.422460 -0.743835 -0.247265 3 6 0 -1.456837 0.638894 -0.311944 4 6 0 0.330810 1.420923 0.559914 5 6 0 1.233261 0.753302 -0.242864 6 6 0 1.279236 -0.644960 -0.266632 7 1 0 -1.236353 1.150227 -1.260633 8 1 0 -1.272506 -1.324174 -1.167890 9 1 0 -1.965784 -1.263209 0.552378 10 1 0 0.359635 -2.492076 0.364584 11 1 0 0.184550 2.503005 0.444004 12 1 0 0.011277 1.012786 1.530421 13 1 0 1.812577 1.307264 -0.997295 14 1 0 1.880209 -1.138222 -1.046875 15 1 0 0.128930 -1.057907 1.515521 16 1 0 -2.057322 1.222190 0.413940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101446 0.000000 3 C 2.896114 1.384667 0.000000 4 C 2.827989 2.900288 2.137145 0.000000 5 C 2.426612 3.048654 2.693416 1.380068 0.000000 6 C 1.385811 2.703574 3.022653 2.418793 1.399219 7 H 3.524787 2.156159 1.100039 2.417368 2.700444 8 H 2.387746 1.098559 2.149479 3.618216 3.383851 9 H 2.392110 1.097442 2.150365 3.532558 3.864274 10 H 1.098665 2.570325 3.682423 3.917978 3.415361 11 H 3.916007 3.688130 2.596251 1.098057 2.152451 12 H 2.655388 2.881229 2.385259 1.100255 2.169128 13 H 3.401722 3.903206 3.406684 2.152545 1.100749 14 H 2.151831 3.420897 3.851511 3.395825 2.154724 15 H 1.100979 2.369148 2.955235 2.664308 2.755347 16 H 3.613709 2.169215 1.108027 2.400829 3.388094 6 7 8 9 10 6 C 0.000000 7 H 3.246370 0.000000 8 H 2.790158 2.476402 0.000000 9 H 3.403405 3.105438 1.855714 0.000000 10 H 2.157763 4.295915 2.525145 2.636846 0.000000 11 H 3.407789 2.598992 4.400967 4.338207 4.998780 12 H 2.754131 3.060302 3.793463 3.169461 3.710066 13 H 2.151626 3.064308 4.058485 4.825435 4.289609 14 H 1.101478 3.872421 3.160511 4.167120 2.477354 15 H 2.160972 3.800905 3.039015 2.314653 1.853300 16 H 3.883561 1.866377 3.098725 2.490934 4.431692 11 12 13 14 15 11 H 0.000000 12 H 1.852317 0.000000 13 H 2.481454 3.117811 0.000000 14 H 4.284450 3.842160 2.446923 0.000000 15 H 3.719050 2.074086 3.839654 3.104722 0.000000 16 H 2.582127 2.359975 4.120066 4.817642 3.345448 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 0.252490 -1.446040 0.501498 2 6 0 -1.513241 -0.561951 -0.217289 3 6 0 -1.377043 0.814180 -0.288123 4 6 0 0.514709 1.369547 0.536639 5 6 0 1.307291 0.593219 -0.284163 6 6 0 1.178506 -0.799947 -0.301950 7 1 0 -1.117949 1.292180 -1.244404 8 1 0 -1.459122 -1.158312 -1.138297 9 1 0 -2.097214 -1.008074 0.597773 10 1 0 0.052130 -2.517038 0.360483 11 1 0 0.501302 2.461179 0.418794 12 1 0 0.170724 1.006307 1.516583 13 1 0 1.932371 1.069277 -1.055066 14 1 0 1.694263 -1.365724 -1.093875 15 1 0 0.029670 -1.062965 1.509347 16 1 0 -1.882452 1.469120 0.448991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3623106 3.8741681 2.4667793 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 142.2452532087 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988039 0.004653 -0.001721 0.154125 Ang= 17.74 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) = 0.112028607038 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.003268678 0.003589514 -0.000594622 2 6 -0.001241903 0.003241726 -0.001184427 3 6 -0.000244137 0.002403406 0.004320671 4 6 -0.002257602 0.000342322 -0.000877554 5 6 0.001012180 -0.003901103 0.000557407 6 6 -0.002155456 -0.000869355 0.000137691 7 1 -0.001431853 -0.000192292 0.000393897 8 1 0.001118413 -0.001058686 -0.000572153 9 1 -0.001178109 -0.001217102 0.001329443 10 1 -0.000543105 0.000233461 -0.000587816 11 1 -0.000026328 0.000378039 -0.000036069 12 1 0.000133638 0.000228858 0.000081094 13 1 0.000377092 0.000570079 -0.000152539 14 1 0.000602759 0.000276758 0.000142604 15 1 -0.001002604 -0.000653903 0.000328157 16 1 0.003568339 -0.003371722 -0.003285786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320671 RMS 0.001693880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005564760 RMS 0.001465769 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.13057 0.00149 0.00272 0.00475 0.00833 Eigenvalues --- 0.01119 0.01301 0.01494 0.01769 0.01811 Eigenvalues --- 0.02182 0.02413 0.03568 0.04203 0.04723 Eigenvalues --- 0.05163 0.05277 0.06191 0.07159 0.07277 Eigenvalues --- 0.08096 0.08761 0.09502 0.12070 0.16605 Eigenvalues --- 0.18727 0.23103 0.25571 0.26420 0.29563 Eigenvalues --- 0.32841 0.34226 0.45598 0.67713 0.74269 Eigenvalues --- 0.92918 1.29128 1.92676 2.28834 2.47640 Eigenvalues --- 3.91326 7.62968 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60587 0.56850 0.24566 -0.16491 0.15111 R9 D31 D40 D21 A7 1 0.11891 0.11637 0.10321 0.08833 -0.08800 RFO step: Lambda0=1.254913724D-06 Lambda=-7.75260246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03751232 RMS(Int)= 0.00085720 Iteration 2 RMS(Cart)= 0.00104295 RMS(Int)= 0.00017625 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00017625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97116 0.00254 0.00000 0.00524 0.00524 3.97639 R2 5.47286 -0.00003 0.00000 -0.01991 -0.01998 5.45288 R3 4.51219 0.00024 0.00000 -0.00089 -0.00089 4.51130 R4 2.08055 -0.00106 0.00000 0.00119 0.00111 2.08165 R5 4.03862 -0.00273 0.00000 -0.00938 -0.00920 4.02941 R6 5.08982 0.00046 0.00000 0.02943 0.02931 5.11913 R7 2.07503 -0.00056 0.00000 0.00026 0.00030 2.07533 R8 2.07918 -0.00045 0.00000 0.00041 0.00040 2.07958 R9 2.64414 -0.00020 0.00000 -0.00223 -0.00203 2.64211 R10 5.10310 0.00113 0.00000 0.10530 0.10530 5.20840 R11 2.08011 0.00054 0.00000 0.00208 0.00202 2.08213 R12 2.08149 0.00186 0.00000 0.00059 0.00062 2.08212 R13 3.50679 0.00163 0.00000 0.00201 0.00201 3.50880 R14 4.77183 -0.00082 0.00000 0.01226 0.01226 4.78409 R15 3.50037 0.00028 0.00000 -0.00109 -0.00105 3.49932 R16 4.68927 0.00014 0.00000 -0.00040 -0.00028 4.68899 R17 8.09644 0.00156 0.00000 0.00596 0.00582 8.10226 R18 5.86707 0.00078 0.00000 0.00846 0.00853 5.87560 R19 9.10402 -0.00556 0.00000 -0.01360 -0.01360 9.09042 A1 0.46379 -0.00100 0.00000 0.00337 0.00362 0.46741 A2 0.47801 0.00177 0.00000 0.00036 0.00051 0.47853 A3 1.56748 -0.00299 0.00000 -0.00303 -0.00294 1.56453 A4 0.81671 0.00114 0.00000 0.00438 0.00473 0.82145 A5 1.43454 -0.00269 0.00000 -0.02575 -0.02572 1.40883 A6 2.02825 -0.00145 0.00000 0.00341 0.00312 2.03136 A7 1.15877 -0.00161 0.00000 0.00448 0.00422 1.16299 A8 0.89542 -0.00249 0.00000 -0.00252 -0.00268 0.89274 A9 0.53270 0.00018 0.00000 -0.00441 -0.00448 0.52822 A10 1.77840 -0.00062 0.00000 -0.00456 -0.00454 1.77387 A11 1.55198 -0.00071 0.00000 -0.00478 -0.00477 1.54721 A12 1.56073 0.00223 0.00000 -0.00006 0.00011 1.56084 A13 0.41076 -0.00169 0.00000 -0.00613 -0.00588 0.40488 A14 2.12874 -0.00005 0.00000 0.01884 0.01867 2.14741 A15 1.74217 0.00086 0.00000 0.01860 0.01831 1.76048 A16 2.06460 -0.00142 0.00000 -0.00076 -0.00083 2.06377 A17 1.72038 0.00168 0.00000 0.02281 0.02288 1.74326 A18 2.06857 -0.00086 0.00000 0.00478 0.00458 2.07315 A19 1.17425 0.00128 0.00000 -0.00245 -0.00241 1.17184 A20 0.44765 0.00061 0.00000 -0.00078 -0.00077 0.44688 A21 1.25989 0.00066 0.00000 -0.02421 -0.02426 1.23563 A22 1.04611 0.00038 0.00000 0.00026 0.00022 1.04633 A23 0.54815 0.00146 0.00000 0.00184 0.00188 0.55003 A24 1.58516 -0.00008 0.00000 -0.00198 -0.00211 1.58305 A25 1.11228 0.00094 0.00000 0.00218 0.00219 1.11447 A26 0.51296 -0.00112 0.00000 0.00025 0.00022 0.51317 A27 1.04619 0.00028 0.00000 0.00157 0.00146 1.04766 A28 0.56794 0.00141 0.00000 -0.00239 -0.00224 0.56569 A29 0.44183 -0.00325 0.00000 0.00452 0.00428 0.44612 A30 0.49466 0.00240 0.00000 -0.02398 -0.02399 0.47067 A31 1.00934 -0.00182 0.00000 0.00195 0.00183 1.01117 A32 0.56352 0.00253 0.00000 0.00875 0.00865 0.57217 A33 0.76128 -0.00076 0.00000 -0.03168 -0.03190 0.72938 A34 0.42755 -0.00145 0.00000 -0.01403 -0.01404 0.41351 D1 3.05248 0.00020 0.00000 0.08422 0.08426 3.13674 D2 -2.68442 0.00058 0.00000 0.07330 0.07325 -2.61117 D3 -2.66696 0.00091 0.00000 0.08002 0.08006 -2.58690 D4 -2.12068 0.00129 0.00000 0.06910 0.06905 -2.05163 D5 1.21181 0.00084 0.00000 0.03927 0.03930 1.25111 D6 1.75809 0.00122 0.00000 0.02835 0.02829 1.78638 D7 -0.61760 -0.00281 0.00000 -0.00298 -0.00296 -0.62057 D8 -2.29444 -0.00126 0.00000 0.04933 0.04934 -2.24510 D9 -1.16402 -0.00019 0.00000 -0.00262 -0.00269 -1.16671 D10 -2.84085 0.00136 0.00000 0.04969 0.04961 -2.79124 D11 -0.32754 -0.00148 0.00000 -0.05439 -0.05433 -0.38186 D12 -2.00437 0.00008 0.00000 -0.00208 -0.00202 -2.00639 D13 -2.07883 -0.00001 0.00000 -0.00292 -0.00265 -2.08148 D14 -1.63306 -0.00088 0.00000 -0.00564 -0.00566 -1.63872 D15 -2.21078 -0.00106 0.00000 0.01984 0.02021 -2.19058 D16 3.07325 -0.00212 0.00000 -0.01101 -0.01121 3.06204 D17 -1.19984 -0.00128 0.00000 -0.01396 -0.01410 -1.21394 D18 2.14864 0.00009 0.00000 0.00555 0.00552 2.15416 D19 -2.12445 0.00092 0.00000 0.00261 0.00264 -2.12182 D20 0.36831 0.00042 0.00000 -0.00785 -0.00794 0.36036 D21 2.40610 -0.00098 0.00000 0.05087 0.05087 2.45697 D22 2.52441 0.00028 0.00000 -0.00127 -0.00118 2.52323 D23 2.29497 0.00142 0.00000 0.01507 0.01508 2.31005 D24 -1.95043 0.00003 0.00000 0.07378 0.07390 -1.87653 D25 -1.83211 0.00129 0.00000 0.02164 0.02184 -1.81027 D26 -1.85659 -0.00077 0.00000 -0.02585 -0.02580 -1.88240 D27 -1.67694 -0.00140 0.00000 -0.01522 -0.01527 -1.69221 D28 2.19367 0.00082 0.00000 0.02476 0.02456 2.21823 D29 1.82342 0.00200 0.00000 0.04047 0.04053 1.86394 D30 -0.01550 -0.00005 0.00000 0.00250 0.00237 -0.01312 D31 1.06660 -0.00167 0.00000 -0.01827 -0.01843 1.04817 D32 2.96573 0.00024 0.00000 -0.00428 -0.00421 2.96152 D33 1.11429 -0.00134 0.00000 -0.03971 -0.03964 1.07465 D34 -0.17145 0.00061 0.00000 -0.00337 -0.00335 -0.17480 D35 3.02633 -0.00033 0.00000 0.00870 0.00890 3.03523 D36 -1.32528 -0.00115 0.00000 -0.04799 -0.04852 -1.37380 D37 0.00356 0.00004 0.00000 0.00862 0.00858 0.01214 D38 0.19575 -0.00015 0.00000 0.01804 0.01798 0.21373 D39 -0.18733 -0.00015 0.00000 -0.00318 -0.00319 -0.19052 D40 0.00177 0.00010 0.00000 0.01545 0.01527 0.01703 D41 0.03014 -0.00053 0.00000 0.02177 0.02172 0.05186 D42 0.95034 0.00182 0.00000 -0.03829 -0.03817 0.91217 D43 0.11110 0.00030 0.00000 0.01978 0.01966 0.13075 D44 0.13947 -0.00034 0.00000 0.02611 0.02611 0.16557 D45 1.05967 0.00201 0.00000 -0.03395 -0.03378 1.02588 D46 2.82277 0.00051 0.00000 -0.00388 -0.00395 2.81882 D47 2.85114 -0.00012 0.00000 0.00245 0.00250 2.85364 D48 -2.51185 0.00223 0.00000 -0.05761 -0.05739 -2.56923 D49 2.23316 0.00019 0.00000 0.00867 0.00808 2.24125 D50 2.19747 0.00067 0.00000 0.00119 0.00051 2.19798 D51 1.53363 -0.00449 0.00000 0.00010 0.00081 1.53443 Item Value Threshold Converged? Maximum Force 0.005565 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.141757 0.001800 NO RMS Displacement 0.037723 0.001200 NO Predicted change in Energy=-4.163149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414974 -1.394344 0.527260 2 6 0 -1.418235 -0.742292 -0.273928 3 6 0 -1.465820 0.640002 -0.279205 4 6 0 0.338406 1.431715 0.535994 5 6 0 1.240977 0.743561 -0.250676 6 6 0 1.280551 -0.654021 -0.254122 7 1 0 -1.301405 1.193827 -1.215041 8 1 0 -1.221682 -1.288641 -1.207464 9 1 0 -1.971211 -1.306493 0.491217 10 1 0 0.346485 -2.481578 0.382164 11 1 0 0.191226 2.510622 0.393241 12 1 0 0.029627 1.051004 1.521256 13 1 0 1.829476 1.283743 -1.009540 14 1 0 1.885783 -1.165719 -1.019525 15 1 0 0.098202 -1.041132 1.521413 16 1 0 -2.046355 1.158747 0.488954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104217 0.000000 3 C 2.885539 1.383123 0.000000 4 C 2.827110 2.909995 2.132274 0.000000 5 C 2.420352 3.046262 2.708928 1.380957 0.000000 6 C 1.381253 2.700303 3.036064 2.421202 1.398147 7 H 3.560927 2.155900 1.099793 2.410747 2.756165 8 H 2.387276 1.099372 2.154282 3.588016 3.333164 9 H 2.388074 1.099796 2.153558 3.582475 3.882175 10 H 1.099009 2.563164 3.669621 3.916324 3.406189 11 H 3.913666 3.690112 2.587896 1.098217 2.153860 12 H 2.667630 2.921456 2.376331 1.100467 2.168325 13 H 3.396280 3.897893 3.436098 2.152641 1.101817 14 H 2.146647 3.413465 3.878395 3.400100 2.156908 15 H 1.101564 2.368995 2.917979 2.672774 2.762493 16 H 3.546531 2.142539 1.093703 2.400794 3.394995 6 7 8 9 10 6 C 0.000000 7 H 3.317290 0.000000 8 H 2.751868 2.483760 0.000000 9 H 3.399295 3.100252 1.856779 0.000000 10 H 2.148791 4.333037 2.531633 2.600852 0.000000 11 H 3.408911 2.558997 4.358092 4.388177 4.994626 12 H 2.761139 3.046206 3.805999 3.259161 3.725194 13 H 2.151024 3.138906 3.995735 4.838059 4.279456 14 H 1.101809 3.970372 3.115570 4.144703 2.462856 15 H 2.168024 3.800280 3.041402 2.326842 1.853218 16 H 3.860907 1.860049 3.089924 2.466386 4.357644 11 12 13 14 15 11 H 0.000000 12 H 1.851761 0.000000 13 H 2.481308 3.114250 0.000000 14 H 4.287530 3.848993 2.450129 0.000000 15 H 3.727785 2.093260 3.848126 3.109234 0.000000 16 H 2.616007 2.320983 4.157304 4.810444 3.241075 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 0.256419 -1.433416 0.515557 2 6 0 -1.505541 -0.572412 -0.247268 3 6 0 -1.391129 0.805935 -0.257251 4 6 0 0.511343 1.382177 0.514202 5 6 0 1.309135 0.591860 -0.289520 6 6 0 1.184782 -0.800745 -0.288015 7 1 0 -1.184250 1.335261 -1.198825 8 1 0 -1.395461 -1.139449 -1.182666 9 1 0 -2.103287 -1.066804 0.532365 10 1 0 0.057889 -2.505371 0.376563 11 1 0 0.488251 2.470675 0.370264 12 1 0 0.182510 1.041754 1.507685 13 1 0 1.939481 1.058248 -1.063567 14 1 0 1.708488 -1.380968 -1.064582 15 1 0 0.005745 -1.044016 1.515043 16 1 0 -1.889426 1.390269 0.521491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749783 3.8684658 2.4612231 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 142.2618868733 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001103 0.000560 -0.002961 Ang= 0.37 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) = 0.111750708394 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000236138 -0.001146281 0.001788761 2 6 0.000321945 -0.000250717 -0.000939333 3 6 0.001919003 -0.002150910 -0.001913216 4 6 -0.001177181 -0.000556282 -0.000555822 5 6 0.001065440 -0.000974266 -0.000266279 6 6 0.000203636 0.001276388 -0.000855493 7 1 -0.000082105 0.000078924 0.000580080 8 1 -0.000266054 -0.000181393 -0.000541756 9 1 -0.000041179 -0.000276706 0.000457586 10 1 -0.000429470 -0.000273059 0.000210562 11 1 0.000218164 0.000301934 -0.000063910 12 1 0.000035542 -0.000034609 0.000016726 13 1 -0.000174824 0.000246039 -0.000009628 14 1 0.000667967 0.000764383 0.000009494 15 1 -0.000067179 -0.000115411 -0.000445782 16 1 -0.001957567 0.003291967 0.002528009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291967 RMS 0.001000323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005301476 RMS 0.001151908 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13041 -0.00120 0.00262 0.00520 0.00908 Eigenvalues --- 0.01134 0.01313 0.01498 0.01751 0.01782 Eigenvalues --- 0.02186 0.02595 0.03642 0.04206 0.04740 Eigenvalues --- 0.05190 0.05278 0.06203 0.07159 0.07333 Eigenvalues --- 0.08106 0.08767 0.09510 0.12077 0.16607 Eigenvalues --- 0.18729 0.23110 0.25579 0.26451 0.29566 Eigenvalues --- 0.32865 0.34245 0.45605 0.67863 0.74390 Eigenvalues --- 0.92908 1.29312 1.93158 2.28783 2.47460 Eigenvalues --- 3.90084 7.62764 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60816 0.56784 0.24549 -0.16440 0.15393 R9 D31 D40 A7 D21 1 0.11822 0.11604 0.10287 -0.08817 0.08691 RFO step: Lambda0=1.089626579D-06 Lambda=-1.49723323D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.06583006 RMS(Int)= 0.00342853 Iteration 2 RMS(Cart)= 0.00316928 RMS(Int)= 0.00096763 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00096761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97639 0.00000 0.00000 0.00940 0.00940 3.98580 R2 5.45288 -0.00124 0.00000 0.01321 0.01416 5.46704 R3 4.51130 0.00038 0.00000 0.07219 0.07219 4.58349 R4 2.08165 0.00071 0.00000 -0.00046 -0.00095 2.08070 R5 4.02941 0.00079 0.00000 -0.01251 -0.01194 4.01747 R6 5.11913 -0.00059 0.00000 0.04593 0.04502 5.16416 R7 2.07533 0.00057 0.00000 0.00268 0.00291 2.07824 R8 2.07958 0.00019 0.00000 -0.00039 -0.00025 2.07933 R9 2.64211 -0.00178 0.00000 0.00230 0.00205 2.64416 R10 5.20840 -0.00011 0.00000 0.13118 0.13118 5.33958 R11 2.08213 -0.00006 0.00000 0.00131 0.00118 2.08332 R12 2.08212 -0.00153 0.00000 -0.00277 -0.00278 2.07934 R13 3.50880 0.00044 0.00000 0.01075 0.01075 3.51956 R14 4.78409 -0.00001 0.00000 0.18022 0.18022 4.96431 R15 3.49932 -0.00010 0.00000 0.00508 0.00496 3.50428 R16 4.68899 0.00032 0.00000 -0.01583 -0.01544 4.67355 R17 8.10226 -0.00094 0.00000 -0.05561 -0.05628 8.04597 R18 5.87560 -0.00058 0.00000 0.00702 0.00744 5.88304 R19 9.09042 0.00398 0.00000 0.03408 0.03408 9.12450 A1 0.46741 0.00029 0.00000 -0.00191 0.00037 0.46779 A2 0.47853 -0.00061 0.00000 -0.00888 -0.00680 0.47172 A3 1.56453 0.00211 0.00000 0.01963 0.01863 1.58317 A4 0.82145 -0.00024 0.00000 -0.00921 -0.00512 0.81633 A5 1.40883 0.00193 0.00000 -0.05128 -0.05079 1.35804 A6 2.03136 0.00146 0.00000 0.02857 0.02282 2.05418 A7 1.16299 0.00117 0.00000 0.00522 0.00526 1.16825 A8 0.89274 0.00142 0.00000 -0.00340 -0.00283 0.88991 A9 0.52822 0.00026 0.00000 -0.00792 -0.00773 0.52049 A10 1.77387 0.00075 0.00000 -0.01065 -0.01013 1.76373 A11 1.54721 0.00103 0.00000 -0.00353 -0.00305 1.54416 A12 1.56084 -0.00141 0.00000 0.00859 0.00806 1.56890 A13 0.40488 -0.00088 0.00000 -0.00613 -0.00455 0.40033 A14 2.14741 -0.00053 0.00000 0.00057 0.00018 2.14759 A15 1.76048 -0.00144 0.00000 0.04622 0.04470 1.80518 A16 2.06377 0.00119 0.00000 -0.00569 -0.00547 2.05831 A17 1.74326 0.00033 0.00000 0.00406 0.00445 1.74771 A18 2.07315 0.00117 0.00000 -0.04534 -0.04477 2.02838 A19 1.17184 -0.00036 0.00000 -0.03404 -0.03459 1.13724 A20 0.44688 0.00143 0.00000 -0.01583 -0.01591 0.43097 A21 1.23563 -0.00023 0.00000 -0.09076 -0.09014 1.14549 A22 1.04633 -0.00003 0.00000 0.00511 0.00506 1.05139 A23 0.55003 -0.00073 0.00000 0.01820 0.01791 0.56794 A24 1.58305 0.00013 0.00000 0.00088 0.00094 1.58400 A25 1.11447 -0.00047 0.00000 0.01518 0.01500 1.12947 A26 0.51317 0.00069 0.00000 -0.01283 -0.01261 0.50056 A27 1.04766 0.00031 0.00000 0.00436 0.00461 1.05227 A28 0.56569 -0.00138 0.00000 0.04024 0.03979 0.60548 A29 0.44612 0.00259 0.00000 -0.04005 -0.03939 0.40673 A30 0.47067 -0.00238 0.00000 -0.02490 -0.02447 0.44620 A31 1.01117 0.00120 0.00000 0.00014 0.00032 1.01150 A32 0.57217 -0.00334 0.00000 -0.00197 -0.00046 0.57171 A33 0.72938 0.00088 0.00000 -0.03932 -0.03924 0.69014 A34 0.41351 0.00054 0.00000 0.02911 0.02974 0.44325 D1 3.13674 0.00024 0.00000 0.16185 0.16223 -2.98422 D2 -2.61117 0.00034 0.00000 0.14473 0.14538 -2.46579 D3 -2.58690 -0.00042 0.00000 0.15649 0.15636 -2.43055 D4 -2.05163 -0.00032 0.00000 0.13937 0.13951 -1.91212 D5 1.25111 -0.00039 0.00000 0.00428 0.00393 1.25503 D6 1.78638 -0.00029 0.00000 -0.01284 -0.01292 1.77346 D7 -0.62057 -0.00033 0.00000 -0.00567 -0.00564 -0.62621 D8 -2.24510 0.00022 0.00000 0.12952 0.12973 -2.11537 D9 -1.16671 -0.00075 0.00000 -0.00859 -0.00840 -1.17511 D10 -2.79124 -0.00021 0.00000 0.12661 0.12697 -2.66427 D11 -0.38186 0.00032 0.00000 -0.18463 -0.18511 -0.56697 D12 -2.00639 0.00086 0.00000 -0.04944 -0.04974 -2.05613 D13 -2.08148 0.00005 0.00000 0.07554 0.07682 -2.00467 D14 -1.63872 0.00022 0.00000 0.04936 0.04710 -1.59162 D15 -2.19058 -0.00011 0.00000 0.15798 0.15900 -2.03157 D16 3.06204 0.00102 0.00000 -0.02293 -0.02232 3.03972 D17 -1.21394 0.00062 0.00000 -0.02155 -0.02114 -1.23508 D18 2.15416 -0.00008 0.00000 0.00018 0.00009 2.15425 D19 -2.12182 -0.00048 0.00000 0.00156 0.00127 -2.12055 D20 0.36036 0.00007 0.00000 -0.01763 -0.01669 0.34367 D21 2.45697 0.00093 0.00000 0.10076 0.10152 2.55849 D22 2.52323 0.00025 0.00000 -0.01792 -0.01726 2.50596 D23 2.31005 -0.00048 0.00000 0.01514 0.01535 2.32540 D24 -1.87653 0.00038 0.00000 0.13353 0.13356 -1.74297 D25 -1.81027 -0.00029 0.00000 0.01485 0.01478 -1.79550 D26 -1.88240 0.00082 0.00000 -0.02187 -0.02132 -1.90372 D27 -1.69221 0.00100 0.00000 -0.02576 -0.02513 -1.71735 D28 2.21823 -0.00052 0.00000 0.02318 0.02282 2.24105 D29 1.86394 0.00053 0.00000 0.05060 0.05093 1.91488 D30 -0.01312 0.00059 0.00000 0.01901 0.01942 0.00629 D31 1.04817 0.00073 0.00000 -0.02316 -0.02267 1.02550 D32 2.96152 -0.00067 0.00000 -0.01537 -0.01578 2.94574 D33 1.07465 0.00041 0.00000 -0.07089 -0.06993 1.00471 D34 -0.17480 -0.00079 0.00000 0.00531 0.00433 -0.17047 D35 3.03523 0.00017 0.00000 0.00897 0.00931 3.04454 D36 -1.37380 0.00294 0.00000 0.04719 0.04851 -1.32529 D37 0.01214 -0.00042 0.00000 -0.00392 -0.00398 0.00816 D38 0.21373 -0.00005 0.00000 0.00239 0.00242 0.21615 D39 -0.19052 -0.00012 0.00000 -0.01055 -0.01052 -0.20104 D40 0.01703 -0.00059 0.00000 0.01836 0.01791 0.03494 D41 0.05186 0.00006 0.00000 0.01730 0.01733 0.06919 D42 0.91217 -0.00176 0.00000 -0.05925 -0.05956 0.85260 D43 0.13075 -0.00030 0.00000 0.02750 0.02703 0.15779 D44 0.16557 0.00035 0.00000 0.02645 0.02645 0.19203 D45 1.02588 -0.00148 0.00000 -0.05011 -0.05044 0.97545 D46 2.81882 -0.00048 0.00000 0.01640 0.01593 2.83475 D47 2.85364 0.00017 0.00000 0.01535 0.01535 2.86899 D48 -2.56923 -0.00166 0.00000 -0.06120 -0.06154 -2.63077 D49 2.24125 -0.00027 0.00000 0.06105 0.06023 2.30148 D50 2.19798 -0.00075 0.00000 0.05599 0.05422 2.25220 D51 1.53443 0.00530 0.00000 0.07548 0.07456 1.60900 Item Value Threshold Converged? Maximum Force 0.005301 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.251617 0.001800 NO RMS Displacement 0.067015 0.001200 NO Predicted change in Energy=-6.844632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401568 -1.405785 0.564273 2 6 0 -1.391770 -0.747460 -0.329732 3 6 0 -1.492074 0.632800 -0.228154 4 6 0 0.337714 1.433590 0.500058 5 6 0 1.239218 0.715916 -0.260955 6 6 0 1.279559 -0.682222 -0.223120 7 1 0 -1.391719 1.273288 -1.127810 8 1 0 -1.133294 -1.199645 -1.302448 9 1 0 -1.946839 -1.395428 0.361465 10 1 0 0.313790 -2.495952 0.465790 11 1 0 0.189936 2.506218 0.307464 12 1 0 0.048585 1.099929 1.507932 13 1 0 1.815694 1.228046 -1.048850 14 1 0 1.897832 -1.171641 -0.990554 15 1 0 0.085789 -0.992012 1.534536 16 1 0 -2.022987 1.139359 0.622105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109194 0.000000 3 C 2.893034 1.387622 0.000000 4 C 2.840818 2.904590 2.125954 0.000000 5 C 2.425752 3.011361 2.732753 1.380908 0.000000 6 C 1.383618 2.674252 3.067777 2.426256 1.399231 7 H 3.640941 2.172636 1.108909 2.380460 2.825585 8 H 2.425478 1.103385 2.154225 3.513804 3.222249 9 H 2.357170 1.098051 2.160594 3.638918 3.872484 10 H 1.098120 2.568855 3.678558 3.929764 3.420624 11 H 3.926130 3.673449 2.574051 1.099755 2.151575 12 H 2.700683 2.977327 2.367664 1.100334 2.166572 13 H 3.396908 3.835046 3.459652 2.150765 1.102443 14 H 2.170511 3.382026 3.915192 3.382768 2.128135 15 H 1.101060 2.391335 2.869972 2.648992 2.733351 16 H 3.515618 2.205564 1.123125 2.382095 3.406036 6 7 8 9 10 6 C 0.000000 7 H 3.431940 0.000000 8 H 2.693424 2.492525 0.000000 9 H 3.355599 3.106146 1.862469 0.000000 10 H 2.167238 4.433451 2.626999 2.516441 0.000000 11 H 3.411003 2.466123 4.251608 4.448770 5.006206 12 H 2.772706 3.008599 3.818784 3.394540 3.753232 13 H 2.149045 3.208704 3.828123 4.798776 4.291621 14 H 1.100340 4.100935 3.047259 4.081609 2.526643 15 H 2.147187 3.795089 3.094794 2.381263 1.859042 16 H 3.865148 1.865111 3.156960 2.549289 4.324401 11 12 13 14 15 11 H 0.000000 12 H 1.854387 0.000000 13 H 2.473135 3.110663 0.000000 14 H 4.257746 3.849958 2.401800 0.000000 15 H 3.708661 2.092441 3.820355 3.113173 0.000000 16 H 2.619987 2.253366 4.187532 4.828479 3.134041 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 0.465338 -1.383450 0.540777 2 6 0 -1.373497 -0.791611 -0.306048 3 6 0 -1.522753 0.583792 -0.198885 4 6 0 0.293699 1.451621 0.484530 5 6 0 1.201803 0.769189 -0.300671 6 6 0 1.295367 -0.626503 -0.266987 7 1 0 -1.469307 1.228740 -1.099365 8 1 0 -1.123070 -1.232553 -1.286005 9 1 0 -1.886205 -1.460797 0.397540 10 1 0 0.415931 -2.476012 0.442118 11 1 0 0.101055 2.518207 0.298133 12 1 0 0.042943 1.106075 1.498658 13 1 0 1.738523 1.303560 -1.101771 14 1 0 1.911829 -1.091440 -1.050924 15 1 0 0.159042 -0.983037 1.519647 16 1 0 -2.050482 1.069023 0.665675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493136 3.8782370 2.4592019 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 142.1708080011 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997064 -0.000837 -0.000199 -0.076574 Ang= -8.78 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) = 0.113186348942 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.003095997 0.004568612 -0.001290620 2 6 -0.001976863 0.008064067 0.000403556 3 6 -0.001223139 0.006977816 0.004688061 4 6 0.000592032 0.000560463 0.000296561 5 6 -0.001095837 -0.000976066 0.000156775 6 6 -0.000520001 0.002293922 -0.002433480 7 1 -0.000433872 -0.005187917 0.004007916 8 1 -0.001578809 0.000753145 0.002046560 9 1 -0.000539128 -0.000414689 0.001058067 10 1 0.000703728 0.000593265 -0.000697122 11 1 0.000345412 -0.000337781 0.000617868 12 1 0.000116672 -0.000039880 0.000231800 13 1 0.000281888 0.000246407 0.000574734 14 1 0.000230385 -0.004039119 0.001011460 15 1 -0.002033742 -0.001812565 0.000754474 16 1 0.004035277 -0.011249679 -0.011426611 ------------------------------------------------------------------- Cartesian Forces: Max 0.011426611 RMS 0.003357342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022074885 RMS 0.004988306 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.13042 -0.00200 0.00277 0.00538 0.00942 Eigenvalues --- 0.01162 0.01335 0.01510 0.01779 0.01806 Eigenvalues --- 0.02193 0.03007 0.03694 0.04220 0.04739 Eigenvalues --- 0.05261 0.05280 0.06204 0.07175 0.07390 Eigenvalues --- 0.08108 0.08768 0.09522 0.12071 0.16623 Eigenvalues --- 0.18717 0.23111 0.25570 0.26438 0.29560 Eigenvalues --- 0.32887 0.34213 0.45606 0.68017 0.74486 Eigenvalues --- 0.92820 1.28849 1.93940 2.27104 2.45265 Eigenvalues --- 3.83512 7.56203 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60815 0.56966 0.24505 -0.16440 0.15328 R9 D31 D40 A7 D21 1 0.11908 0.11430 0.10055 -0.08832 0.08685 RFO step: Lambda0=8.360347269D-08 Lambda=-3.77552575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03557055 RMS(Int)= 0.00143605 Iteration 2 RMS(Cart)= 0.00192125 RMS(Int)= 0.00057208 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00057208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98580 0.00403 0.00000 0.03960 0.03960 4.02540 R2 5.46704 0.00037 0.00000 0.01041 0.00940 5.47644 R3 4.58349 -0.00088 0.00000 0.09844 0.09844 4.68193 R4 2.08070 -0.00700 0.00000 0.00039 0.00098 2.08168 R5 4.01747 -0.00569 0.00000 -0.03045 -0.03037 3.98710 R6 5.16416 0.00149 0.00000 0.02343 0.02401 5.18816 R7 2.07824 -0.00021 0.00000 -0.00324 -0.00323 2.07500 R8 2.07933 -0.00111 0.00000 0.00126 0.00126 2.08059 R9 2.64416 0.00178 0.00000 -0.00631 -0.00539 2.63877 R10 5.33958 -0.00185 0.00000 0.04263 0.04263 5.38221 R11 2.08332 0.00058 0.00000 -0.00229 -0.00239 2.08092 R12 2.07934 0.00316 0.00000 0.00246 0.00329 2.08263 R13 3.51956 0.00122 0.00000 0.00353 0.00353 3.52309 R14 4.96431 -0.00037 0.00000 0.20467 0.20467 5.16898 R15 3.50428 0.00106 0.00000 0.00055 0.00057 3.50485 R16 4.67355 -0.00205 0.00000 -0.02846 -0.02821 4.64534 R17 8.04597 0.00276 0.00000 0.03641 0.03630 8.08228 R18 5.88304 0.00604 0.00000 0.01083 0.01027 5.89332 R19 9.12450 -0.01248 0.00000 0.07984 0.07984 9.20435 A1 0.46779 -0.00741 0.00000 0.00224 0.00200 0.46979 A2 0.47172 -0.00128 0.00000 -0.01301 -0.01293 0.45879 A3 1.58317 -0.00898 0.00000 -0.05428 -0.05351 1.52965 A4 0.81633 -0.00667 0.00000 -0.01210 -0.01254 0.80379 A5 1.35804 -0.00462 0.00000 -0.06561 -0.06472 1.29332 A6 2.05418 -0.01035 0.00000 -0.06592 -0.06574 1.98844 A7 1.16825 -0.00296 0.00000 -0.00915 -0.00962 1.15862 A8 0.88991 -0.00407 0.00000 -0.00739 -0.00789 0.88202 A9 0.52049 -0.00046 0.00000 -0.00417 -0.00431 0.51618 A10 1.76373 -0.00214 0.00000 0.00502 0.00492 1.76865 A11 1.54416 -0.00367 0.00000 0.00189 0.00172 1.54588 A12 1.56890 0.00685 0.00000 0.00977 0.01058 1.57948 A13 0.40033 -0.01167 0.00000 -0.00424 -0.00467 0.39566 A14 2.14759 -0.00029 0.00000 0.02035 0.01974 2.16732 A15 1.80518 -0.00202 0.00000 0.01437 0.01476 1.81994 A16 2.05831 -0.00473 0.00000 0.01184 0.01098 2.06929 A17 1.74771 0.01128 0.00000 0.02444 0.02427 1.77198 A18 2.02838 -0.00220 0.00000 0.03809 0.03784 2.06622 A19 1.13724 0.00007 0.00000 -0.02486 -0.02520 1.11205 A20 0.43097 -0.00235 0.00000 -0.01816 -0.01819 0.41278 A21 1.14549 -0.00005 0.00000 -0.04631 -0.04594 1.09955 A22 1.05139 0.00040 0.00000 0.01064 0.01077 1.06215 A23 0.56794 0.00349 0.00000 -0.00267 -0.00215 0.56579 A24 1.58400 -0.00027 0.00000 0.00376 0.00361 1.58761 A25 1.12947 0.00237 0.00000 -0.00635 -0.00627 1.12320 A26 0.50056 -0.00323 0.00000 0.01003 0.00977 0.51033 A27 1.05227 0.00091 0.00000 0.00579 0.00572 1.05799 A28 0.60548 0.00457 0.00000 -0.03430 -0.03350 0.57198 A29 0.40673 -0.00785 0.00000 0.01638 0.01566 0.42239 A30 0.44620 0.00989 0.00000 -0.03357 -0.03151 0.41469 A31 1.01150 -0.00328 0.00000 -0.01752 -0.01750 0.99400 A32 0.57171 0.01144 0.00000 0.01894 0.01683 0.58854 A33 0.69014 -0.00151 0.00000 -0.04093 -0.04025 0.64989 A34 0.44325 -0.00001 0.00000 -0.02696 -0.02664 0.41662 D1 -2.98422 -0.00128 0.00000 0.05720 0.05707 -2.92715 D2 -2.46579 -0.00157 0.00000 0.05532 0.05516 -2.41063 D3 -2.43055 -0.00015 0.00000 0.05330 0.05388 -2.37667 D4 -1.91212 -0.00045 0.00000 0.05143 0.05197 -1.86015 D5 1.25503 0.00152 0.00000 0.04521 0.04484 1.29987 D6 1.77346 0.00123 0.00000 0.04333 0.04293 1.81639 D7 -0.62621 -0.00366 0.00000 -0.00390 -0.00385 -0.63006 D8 -2.11537 -0.00405 0.00000 0.04924 0.04939 -2.06598 D9 -1.17511 0.00266 0.00000 -0.01836 -0.01911 -1.19423 D10 -2.66427 0.00227 0.00000 0.03478 0.03413 -2.63015 D11 -0.56697 0.00011 0.00000 -0.06164 -0.06109 -0.62806 D12 -2.05613 -0.00028 0.00000 -0.00850 -0.00785 -2.06398 D13 -2.00467 0.00398 0.00000 0.03111 0.03172 -1.97295 D14 -1.59162 -0.00187 0.00000 0.03007 0.03100 -1.56061 D15 -2.03157 0.00234 0.00000 0.05801 0.05774 -1.97383 D16 3.03972 -0.00323 0.00000 -0.00556 -0.00575 3.03397 D17 -1.23508 -0.00212 0.00000 -0.00284 -0.00304 -1.23811 D18 2.15425 0.00045 0.00000 -0.00311 -0.00301 2.15123 D19 -2.12055 0.00156 0.00000 -0.00040 -0.00030 -2.12085 D20 0.34367 0.00154 0.00000 -0.00166 -0.00182 0.34185 D21 2.55849 -0.00427 0.00000 0.02185 0.02163 2.58012 D22 2.50596 0.00076 0.00000 0.02986 0.03012 2.53609 D23 2.32540 0.00378 0.00000 -0.00188 -0.00193 2.32347 D24 -1.74297 -0.00203 0.00000 0.02163 0.02153 -1.72144 D25 -1.79550 0.00300 0.00000 0.02964 0.03002 -1.76548 D26 -1.90372 -0.00256 0.00000 -0.03056 -0.03053 -1.93425 D27 -1.71735 -0.00446 0.00000 -0.04660 -0.04704 -1.76439 D28 2.24105 0.00155 0.00000 0.04876 0.04843 2.28948 D29 1.91488 0.00956 0.00000 0.05696 0.05694 1.97182 D30 0.00629 -0.00076 0.00000 0.01280 0.01220 0.01849 D31 1.02550 -0.00406 0.00000 -0.02330 -0.02402 1.00148 D32 2.94574 0.00136 0.00000 0.01753 0.01806 2.96380 D33 1.00471 -0.00154 0.00000 -0.02002 -0.02055 0.98417 D34 -0.17047 0.00200 0.00000 0.01411 0.01502 -0.15545 D35 3.04454 0.00227 0.00000 -0.00581 -0.00546 3.03908 D36 -1.32529 -0.01154 0.00000 -0.11001 -0.11180 -1.43709 D37 0.00816 0.00012 0.00000 0.00405 0.00398 0.01214 D38 0.21615 -0.00134 0.00000 0.02201 0.02171 0.23785 D39 -0.20104 -0.00016 0.00000 0.02690 0.02658 -0.17446 D40 0.03494 0.00001 0.00000 0.00578 0.00631 0.04126 D41 0.06919 -0.00041 0.00000 -0.00182 -0.00205 0.06714 D42 0.85260 0.00948 0.00000 -0.04199 -0.04206 0.81055 D43 0.15779 -0.00049 0.00000 0.03636 0.03698 0.19477 D44 0.19203 -0.00091 0.00000 0.02876 0.02862 0.22065 D45 0.97545 0.00898 0.00000 -0.01141 -0.01139 0.96406 D46 2.83475 0.00141 0.00000 0.04041 0.04104 2.87579 D47 2.86899 0.00098 0.00000 0.03281 0.03268 2.90167 D48 -2.63077 0.01088 0.00000 -0.00736 -0.00733 -2.63810 D49 2.30148 0.00068 0.00000 0.04223 0.04175 2.34322 D50 2.25220 0.00007 0.00000 0.05748 0.05684 2.30905 D51 1.60900 -0.02207 0.00000 0.02849 0.03012 1.63912 Item Value Threshold Converged? Maximum Force 0.022075 0.000450 NO RMS Force 0.004988 0.000300 NO Maximum Displacement 0.141578 0.001800 NO RMS Displacement 0.035622 0.001200 NO Predicted change in Energy=-1.748823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410035 -1.392490 0.574165 2 6 0 -1.394880 -0.730322 -0.343084 3 6 0 -1.500235 0.646089 -0.196232 4 6 0 0.340117 1.424867 0.480677 5 6 0 1.243316 0.704605 -0.280150 6 6 0 1.286759 -0.690164 -0.229161 7 1 0 -1.423860 1.295172 -1.085954 8 1 0 -1.141012 -1.124726 -1.339187 9 1 0 -1.926853 -1.417156 0.325955 10 1 0 0.342412 -2.486297 0.512156 11 1 0 0.207409 2.496484 0.281359 12 1 0 0.070060 1.103928 1.498650 13 1 0 1.827560 1.221470 -1.057388 14 1 0 1.919113 -1.221677 -0.958682 15 1 0 0.038577 -0.956074 1.514929 16 1 0 -2.067518 1.065290 0.653946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130148 0.000000 3 C 2.898008 1.388226 0.000000 4 C 2.819775 2.886804 2.109882 0.000000 5 C 2.412886 3.003840 2.745458 1.383258 0.000000 6 C 1.381028 2.684358 3.090953 2.423501 1.396376 7 H 3.652765 2.157620 1.103969 2.362789 2.848143 8 H 2.477571 1.101011 2.138029 3.464978 3.186383 9 H 2.350162 1.096517 2.170636 3.638707 3.862539 10 H 1.097648 2.614013 3.702567 3.911291 3.408992 11 H 3.905242 3.656438 2.562832 1.098045 2.144581 12 H 2.683722 2.983707 2.355434 1.101000 2.167975 13 H 3.391774 3.834559 3.485237 2.149302 1.101176 14 H 2.157803 3.406309 3.970116 3.401350 2.151202 15 H 1.101580 2.357536 2.804094 2.613328 2.726089 16 H 3.490748 2.161188 1.104691 2.440497 3.458938 6 7 8 9 10 6 C 0.000000 7 H 3.467435 0.000000 8 H 2.704640 2.449496 0.000000 9 H 3.341253 3.098905 1.864339 0.000000 10 H 2.160425 4.469136 2.735305 2.515412 0.000000 11 H 3.402992 2.444123 4.190176 4.457986 4.989950 12 H 2.772085 2.991413 3.806168 3.423265 3.733237 13 H 2.152387 3.252381 3.794268 4.792870 4.291464 14 H 1.102080 4.186430 3.085215 4.059552 2.499722 15 H 2.161138 3.737837 3.092871 2.342898 1.854576 16 H 3.887502 1.869330 3.102767 2.507968 4.294373 11 12 13 14 15 11 H 0.000000 12 H 1.854689 0.000000 13 H 2.458209 3.104183 0.000000 14 H 4.276957 3.855635 2.446854 0.000000 15 H 3.670199 2.060307 3.815622 3.118608 0.000000 16 H 2.713380 2.298751 4.257310 4.870731 3.043491 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 0.590677 -1.326650 0.548325 2 6 0 -1.300831 -0.895656 -0.331431 3 6 0 -1.577990 0.455329 -0.172706 4 6 0 0.160479 1.459192 0.476592 5 6 0 1.133660 0.863787 -0.305593 6 6 0 1.355479 -0.514277 -0.265534 7 1 0 -1.601702 1.113215 -1.058918 8 1 0 -1.017525 -1.249552 -1.334786 9 1 0 -1.728254 -1.648022 0.342070 10 1 0 0.661871 -2.419828 0.479595 11 1 0 -0.111459 2.506089 0.287491 12 1 0 -0.047293 1.101426 1.496904 13 1 0 1.632550 1.454775 -1.089449 14 1 0 2.036603 -0.957185 -1.010170 15 1 0 0.184364 -0.945815 1.498774 16 1 0 -2.178002 0.794553 0.690576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965543 3.8431167 2.4597916 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 142.2243745721 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 -0.001909 0.001328 -0.044123 Ang= -5.06 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) = 0.112739374542 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.001663946 0.001374031 -0.000736101 2 6 0.000280173 0.006214101 -0.001738011 3 6 0.000421693 -0.003176975 -0.000565950 4 6 0.000122492 0.000033181 0.000865700 5 6 -0.000340990 0.001245069 -0.000607327 6 6 0.000995094 -0.000207720 -0.000206216 7 1 -0.000628984 -0.001322446 0.002425545 8 1 0.000424292 -0.002410903 0.001841885 9 1 -0.001559417 -0.000208923 0.000942215 10 1 -0.000336121 0.000125580 -0.001106120 11 1 -0.000690133 0.001095344 0.000721708 12 1 -0.000255538 0.000221090 -0.000122276 13 1 0.000239116 -0.000081112 -0.000598448 14 1 -0.000316919 -0.000375892 0.000649889 15 1 0.000790814 -0.001727540 0.000998220 16 1 0.002518372 -0.000796884 -0.002764714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214101 RMS 0.001487084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005187882 RMS 0.001589858 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.13044 0.00016 0.00278 0.00539 0.00943 Eigenvalues --- 0.01169 0.01334 0.01506 0.01781 0.01840 Eigenvalues --- 0.02191 0.03267 0.03700 0.04334 0.04743 Eigenvalues --- 0.05280 0.05359 0.06203 0.07214 0.07458 Eigenvalues --- 0.08111 0.08788 0.09570 0.12098 0.16656 Eigenvalues --- 0.18744 0.23142 0.25563 0.26438 0.29580 Eigenvalues --- 0.32931 0.34135 0.45655 0.68468 0.74640 Eigenvalues --- 0.92816 1.28518 1.94137 2.26102 2.43929 Eigenvalues --- 3.83413 7.51016 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 -0.61027 -0.56837 -0.24727 0.16468 -0.15292 R9 D31 D40 A7 D21 1 -0.11874 -0.11199 -0.10089 0.08930 -0.08885 RFO step: Lambda0=1.595621722D-05 Lambda=-2.31470479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.05397699 RMS(Int)= 0.00312841 Iteration 2 RMS(Cart)= 0.00282796 RMS(Int)= 0.00045313 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00045312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02540 0.00244 0.00000 -0.02452 -0.02452 4.00087 R2 5.47644 -0.00249 0.00000 -0.00956 -0.00951 5.46693 R3 4.68193 -0.00064 0.00000 -0.09300 -0.09300 4.58893 R4 2.08168 -0.00146 0.00000 -0.00012 -0.00020 2.08148 R5 3.98710 -0.00038 0.00000 0.02790 0.02809 4.01519 R6 5.18816 0.00035 0.00000 -0.02734 -0.02758 5.16058 R7 2.07500 0.00045 0.00000 -0.00123 -0.00118 2.07382 R8 2.08059 -0.00029 0.00000 -0.00086 -0.00081 2.07978 R9 2.63877 -0.00012 0.00000 0.00042 0.00055 2.63932 R10 5.38221 -0.00037 0.00000 -0.10069 -0.10069 5.28152 R11 2.08092 0.00043 0.00000 0.00063 0.00059 2.08151 R12 2.08263 -0.00049 0.00000 -0.00001 -0.00001 2.08262 R13 3.52309 0.00153 0.00000 -0.00448 -0.00448 3.51861 R14 5.16898 -0.00099 0.00000 -0.21914 -0.21914 4.94984 R15 3.50485 0.00012 0.00000 0.00081 0.00078 3.50563 R16 4.64534 -0.00051 0.00000 0.00930 0.00943 4.65477 R17 8.08228 0.00189 0.00000 -0.00012 -0.00026 8.08202 R18 5.89332 0.00169 0.00000 -0.00386 -0.00378 5.88954 R19 9.20435 -0.00335 0.00000 -0.04978 -0.04978 9.15457 A1 0.46979 -0.00471 0.00000 -0.00301 -0.00221 0.46758 A2 0.45879 -0.00042 0.00000 0.00923 0.01003 0.46882 A3 1.52965 -0.00138 0.00000 0.01772 0.01757 1.54723 A4 0.80379 -0.00316 0.00000 0.00524 0.00634 0.81013 A5 1.29332 0.00070 0.00000 0.06295 0.06337 1.35668 A6 1.98844 -0.00180 0.00000 0.02685 0.02436 2.01280 A7 1.15862 0.00111 0.00000 -0.00046 -0.00067 1.15795 A8 0.88202 0.00108 0.00000 0.00291 0.00283 0.88486 A9 0.51618 0.00006 0.00000 0.00532 0.00527 0.52146 A10 1.76865 0.00035 0.00000 0.00165 0.00171 1.77037 A11 1.54588 -0.00057 0.00000 -0.00245 -0.00227 1.54362 A12 1.57948 0.00055 0.00000 -0.01221 -0.01211 1.56737 A13 0.39566 -0.00519 0.00000 0.00398 0.00449 0.40015 A14 2.16732 -0.00040 0.00000 -0.00943 -0.00980 2.15752 A15 1.81994 -0.00257 0.00000 -0.03755 -0.03822 1.78172 A16 2.06929 -0.00040 0.00000 -0.00259 -0.00276 2.06653 A17 1.77198 0.00478 0.00000 -0.01444 -0.01448 1.75750 A18 2.06622 0.00175 0.00000 0.00307 0.00297 2.06920 A19 1.11205 0.00194 0.00000 0.03040 0.02976 1.14181 A20 0.41278 0.00203 0.00000 0.01948 0.01937 0.43215 A21 1.09955 0.00181 0.00000 0.06704 0.06776 1.16731 A22 1.06215 0.00043 0.00000 -0.00397 -0.00392 1.05824 A23 0.56579 0.00028 0.00000 -0.00248 -0.00225 0.56354 A24 1.58761 0.00043 0.00000 0.00045 0.00036 1.58797 A25 1.12320 0.00018 0.00000 0.00028 0.00020 1.12340 A26 0.51033 0.00010 0.00000 0.00158 0.00157 0.51190 A27 1.05799 0.00038 0.00000 -0.00289 -0.00286 1.05513 A28 0.57198 -0.00088 0.00000 -0.00020 0.00019 0.57217 A29 0.42239 0.00101 0.00000 0.01010 0.00962 0.43201 A30 0.41469 0.00080 0.00000 0.03871 0.03868 0.45336 A31 0.99400 0.00011 0.00000 0.00966 0.00954 1.00354 A32 0.58854 -0.00119 0.00000 -0.00588 -0.00580 0.58274 A33 0.64989 0.00145 0.00000 0.04629 0.04634 0.69623 A34 0.41662 0.00174 0.00000 -0.00592 -0.00507 0.41155 D1 -2.92715 0.00022 0.00000 -0.12575 -0.12557 -3.05272 D2 -2.41063 -0.00009 0.00000 -0.11617 -0.11601 -2.52664 D3 -2.37667 -0.00037 0.00000 -0.11740 -0.11646 -2.49313 D4 -1.86015 -0.00067 0.00000 -0.10782 -0.10689 -1.96704 D5 1.29987 -0.00094 0.00000 -0.02617 -0.02690 1.27297 D6 1.81639 -0.00125 0.00000 -0.01660 -0.01733 1.79905 D7 -0.63006 -0.00388 0.00000 0.00595 0.00600 -0.62406 D8 -2.06598 -0.00369 0.00000 -0.08995 -0.08971 -2.15568 D9 -1.19423 0.00206 0.00000 0.01292 0.01211 -1.18212 D10 -2.63015 0.00225 0.00000 -0.08299 -0.08360 -2.71374 D11 -0.62806 0.00106 0.00000 0.12973 0.13019 -0.49787 D12 -2.06398 0.00126 0.00000 0.03382 0.03449 -2.02950 D13 -1.97295 0.00259 0.00000 -0.05776 -0.05679 -2.02973 D14 -1.56061 -0.00171 0.00000 -0.03770 -0.03836 -1.59897 D15 -1.97383 0.00040 0.00000 -0.11264 -0.11281 -2.08665 D16 3.03397 0.00000 0.00000 0.00858 0.00863 3.04259 D17 -1.23811 -0.00011 0.00000 0.01053 0.01051 -1.22760 D18 2.15123 -0.00030 0.00000 -0.00343 -0.00338 2.14785 D19 -2.12085 -0.00041 0.00000 -0.00148 -0.00150 -2.12235 D20 0.34185 0.00022 0.00000 0.01496 0.01496 0.35681 D21 2.58012 0.00006 0.00000 -0.07561 -0.07545 2.50467 D22 2.53609 -0.00004 0.00000 -0.00342 -0.00327 2.53282 D23 2.32347 0.00058 0.00000 -0.00174 -0.00180 2.32168 D24 -1.72144 0.00042 0.00000 -0.09231 -0.09221 -1.81365 D25 -1.76548 0.00032 0.00000 -0.02013 -0.02003 -1.78550 D26 -1.93425 0.00006 0.00000 0.02588 0.02605 -1.90819 D27 -1.76439 -0.00029 0.00000 0.04512 0.04528 -1.71911 D28 2.28948 -0.00005 0.00000 -0.04391 -0.04436 2.24511 D29 1.97182 0.00421 0.00000 -0.06737 -0.06712 1.90470 D30 0.01849 0.00024 0.00000 -0.02230 -0.02258 -0.00409 D31 1.00148 -0.00023 0.00000 0.02143 0.02142 1.02290 D32 2.96380 -0.00014 0.00000 -0.00743 -0.00735 2.95644 D33 0.98417 -0.00007 0.00000 0.04969 0.04989 1.03406 D34 -0.15545 -0.00022 0.00000 -0.01773 -0.01771 -0.17316 D35 3.03908 0.00171 0.00000 -0.00163 -0.00149 3.03759 D36 -1.43709 0.00201 0.00000 0.03405 0.03346 -1.40363 D37 0.01214 -0.00038 0.00000 0.00219 0.00212 0.01426 D38 0.23785 -0.00069 0.00000 -0.01192 -0.01199 0.22586 D39 -0.17446 -0.00004 0.00000 -0.01772 -0.01772 -0.19218 D40 0.04126 -0.00079 0.00000 -0.01552 -0.01576 0.02549 D41 0.06714 0.00021 0.00000 -0.00723 -0.00733 0.05981 D42 0.81055 0.00204 0.00000 0.06323 0.06338 0.87393 D43 0.19477 -0.00094 0.00000 -0.04298 -0.04323 0.15153 D44 0.22065 0.00006 0.00000 -0.03469 -0.03480 0.18585 D45 0.96406 0.00189 0.00000 0.03577 0.03591 0.99997 D46 2.87579 -0.00015 0.00000 -0.04948 -0.04969 2.82611 D47 2.90167 0.00085 0.00000 -0.04119 -0.04125 2.86042 D48 -2.63810 0.00268 0.00000 0.02926 0.02946 -2.60865 D49 2.34322 -0.00102 0.00000 -0.04385 -0.04460 2.29863 D50 2.30905 -0.00222 0.00000 -0.05402 -0.05480 2.25424 D51 1.63912 -0.00087 0.00000 -0.05951 -0.05863 1.58049 Item Value Threshold Converged? Maximum Force 0.005188 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.192115 0.001800 NO RMS Displacement 0.053669 0.001200 NO Predicted change in Energy=-1.213653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415626 -1.390611 0.548010 2 6 0 -1.410723 -0.737030 -0.300338 3 6 0 -1.483388 0.644255 -0.240891 4 6 0 0.341903 1.428039 0.513128 5 6 0 1.246211 0.725046 -0.260011 6 6 0 1.282837 -0.671080 -0.246762 7 1 0 -1.350419 1.233769 -1.159994 8 1 0 -1.188877 -1.211137 -1.265899 9 1 0 -1.948064 -1.361335 0.427618 10 1 0 0.342069 -2.480830 0.438519 11 1 0 0.205150 2.503025 0.339822 12 1 0 0.046111 1.074400 1.512482 13 1 0 1.835211 1.257410 -1.023517 14 1 0 1.895737 -1.189191 -1.002066 15 1 0 0.074008 -1.000011 1.519592 16 1 0 -2.072393 1.114280 0.552307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117171 0.000000 3 C 2.892974 1.384472 0.000000 4 C 2.819830 2.901888 2.124747 0.000000 5 C 2.412213 3.032918 2.730862 1.381926 0.000000 6 C 1.378928 2.694900 3.063028 2.422620 1.396668 7 H 3.594936 2.150975 1.099981 2.387683 2.794862 8 H 2.428356 1.098318 2.140060 3.531781 3.269598 9 H 2.366935 1.099278 2.164537 3.609968 3.876753 10 H 1.098169 2.580509 3.682397 3.909581 3.403388 11 H 3.904874 3.676793 2.577482 1.097420 2.145885 12 H 2.672644 2.947874 2.366160 1.100574 2.168876 13 H 3.390713 3.877740 3.464327 2.149502 1.101487 14 H 2.152681 3.410213 3.919107 3.400016 2.153330 15 H 1.101473 2.363415 2.868518 2.642000 2.741690 16 H 3.530544 2.142933 1.094081 2.434914 3.438677 6 7 8 9 10 6 C 0.000000 7 H 3.375866 0.000000 8 H 2.727576 2.452524 0.000000 9 H 3.371937 3.100364 1.861968 0.000000 10 H 2.151708 4.383834 2.619343 2.549136 0.000000 11 H 3.403003 2.506043 4.279795 4.424626 4.986712 12 H 2.769680 3.019573 3.803719 3.329635 3.725674 13 H 2.151172 3.188639 3.911213 4.824602 4.282693 14 H 1.102076 4.053788 3.095955 4.104685 2.481431 15 H 2.165518 3.768149 3.065684 2.326314 1.852944 16 H 3.883759 1.862122 3.081240 2.481870 4.332135 11 12 13 14 15 11 H 0.000000 12 H 1.855100 0.000000 13 H 2.463199 3.108965 0.000000 14 H 4.276822 3.855893 2.447444 0.000000 15 H 3.698691 2.074610 3.829515 3.116608 0.000000 16 H 2.675997 2.326282 4.215812 4.844390 3.164318 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 0.413807 -1.391720 0.530369 2 6 0 -1.425151 -0.727044 -0.281332 3 6 0 -1.488408 0.654630 -0.220186 4 6 0 0.356155 1.427329 0.497499 5 6 0 1.240702 0.719218 -0.293623 6 6 0 1.269286 -0.677104 -0.281371 7 1 0 -1.370258 1.243628 -1.141642 8 1 0 -1.225389 -1.202161 -1.251208 9 1 0 -1.951595 -1.348372 0.457057 10 1 0 0.331607 -2.481448 0.422155 11 1 0 0.222370 2.503162 0.327154 12 1 0 0.078217 1.075143 1.502475 13 1 0 1.817541 1.248312 -1.068600 14 1 0 1.863942 -1.198612 -1.048825 15 1 0 0.093923 -0.999398 1.508632 16 1 0 -2.058704 1.127899 0.584668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3914865 3.8511616 2.4581624 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 142.2569262480 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997818 0.001741 -0.000704 0.066002 Ang= 7.57 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) = 0.112002551123 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.001865327 -0.002240582 0.001445115 2 6 0.000117197 0.002195510 -0.000958518 3 6 0.001350053 -0.004562420 -0.002645036 4 6 -0.000034804 -0.000634725 0.000122079 5 6 -0.000101603 0.001801565 -0.000954348 6 6 0.001806308 0.000844961 -0.000812363 7 1 -0.000305784 0.000672449 0.000614416 8 1 0.000485618 -0.002441725 -0.000159197 9 1 -0.000716211 0.000429102 0.000000879 10 1 -0.000331281 -0.000405460 -0.000265625 11 1 -0.000509482 0.001213973 0.000676415 12 1 -0.000252530 0.000225982 -0.000143740 13 1 0.000090718 0.000090780 -0.000453129 14 1 0.000117895 0.000064060 0.000506329 15 1 0.000568967 -0.000681776 0.000183452 16 1 -0.000419735 0.003428306 0.002843272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562420 RMS 0.001346633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007785818 RMS 0.001738998 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13015 0.00115 0.00317 0.00477 0.00831 Eigenvalues --- 0.01125 0.01319 0.01499 0.01783 0.01822 Eigenvalues --- 0.02188 0.03104 0.03637 0.04302 0.04760 Eigenvalues --- 0.05278 0.05440 0.06203 0.07226 0.07587 Eigenvalues --- 0.08108 0.08788 0.09676 0.12087 0.16706 Eigenvalues --- 0.18789 0.23271 0.25594 0.26456 0.29570 Eigenvalues --- 0.33006 0.34207 0.45646 0.68317 0.74604 Eigenvalues --- 0.92944 1.30109 1.96447 2.28035 2.46508 Eigenvalues --- 3.88610 7.59433 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.61212 0.56590 0.24636 -0.16421 0.15589 R9 D31 D40 A7 D21 1 0.11831 0.11330 0.10219 -0.08906 0.08834 RFO step: Lambda0=7.329362105D-06 Lambda=-1.22603747D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05837358 RMS(Int)= 0.00350230 Iteration 2 RMS(Cart)= 0.00280133 RMS(Int)= 0.00118614 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00118612 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00087 0.00096 0.00000 0.05633 0.05633 4.05720 R2 5.46693 -0.00180 0.00000 0.06793 0.06673 5.53366 R3 4.58893 0.00051 0.00000 -0.01095 -0.01095 4.57798 R4 2.08148 0.00107 0.00000 -0.00492 -0.00341 2.07807 R5 4.01519 0.00169 0.00000 -0.03271 -0.03252 3.98267 R6 5.16058 -0.00042 0.00000 -0.03233 -0.03196 5.12862 R7 2.07382 0.00066 0.00000 0.00605 0.00573 2.07955 R8 2.07978 0.00028 0.00000 0.00146 0.00141 2.08120 R9 2.63932 -0.00060 0.00000 -0.00018 0.00090 2.64022 R10 5.28152 0.00021 0.00000 -0.05531 -0.05531 5.22621 R11 2.08151 0.00005 0.00000 -0.00048 -0.00074 2.08077 R12 2.08262 -0.00215 0.00000 0.00046 0.00212 2.08474 R13 3.51861 0.00026 0.00000 -0.01202 -0.01202 3.50659 R14 4.94984 -0.00017 0.00000 -0.09308 -0.09308 4.85676 R15 3.50563 -0.00037 0.00000 -0.00757 -0.00755 3.49808 R16 4.65477 0.00023 0.00000 0.02942 0.02999 4.68476 R17 8.08202 0.00040 0.00000 0.05956 0.05964 8.14166 R18 5.88954 -0.00012 0.00000 -0.05150 -0.05280 5.83674 R19 9.15457 0.00289 0.00000 0.07875 0.07875 9.23332 A1 0.46758 -0.00106 0.00000 -0.00777 -0.00697 0.46061 A2 0.46882 0.00126 0.00000 0.00281 0.00381 0.47263 A3 1.54723 0.00247 0.00000 -0.00197 0.00041 1.54764 A4 0.81013 0.00074 0.00000 0.00263 0.00375 0.81388 A5 1.35668 0.00267 0.00000 0.04729 0.05029 1.40697 A6 2.01280 0.00358 0.00000 -0.00709 -0.00868 2.00412 A7 1.15795 0.00262 0.00000 -0.00037 -0.00198 1.15597 A8 0.88486 0.00320 0.00000 0.00593 0.00443 0.88928 A9 0.52146 0.00017 0.00000 0.00353 0.00360 0.52506 A10 1.77037 0.00087 0.00000 0.00365 0.00262 1.77299 A11 1.54362 0.00094 0.00000 0.01119 0.01051 1.55413 A12 1.56737 -0.00198 0.00000 0.01899 0.01936 1.58673 A13 0.40015 -0.00027 0.00000 0.00402 0.00455 0.40469 A14 2.15752 -0.00019 0.00000 -0.01403 -0.01424 2.14328 A15 1.78172 -0.00133 0.00000 0.00546 0.00525 1.78698 A16 2.06653 0.00156 0.00000 0.00840 0.00787 2.07441 A17 1.75750 0.00006 0.00000 -0.01746 -0.01750 1.74000 A18 2.06920 0.00250 0.00000 0.02204 0.02330 2.09250 A19 1.14181 0.00112 0.00000 0.03100 0.03083 1.17263 A20 0.43215 0.00254 0.00000 0.00797 0.00792 0.44007 A21 1.16731 0.00140 0.00000 0.08441 0.08460 1.25191 A22 1.05824 0.00010 0.00000 -0.01096 -0.01123 1.04700 A23 0.56354 -0.00132 0.00000 -0.02720 -0.02635 0.53719 A24 1.58797 0.00047 0.00000 -0.00609 -0.00624 1.58172 A25 1.12340 -0.00085 0.00000 -0.02552 -0.02528 1.09813 A26 0.51190 0.00141 0.00000 0.00471 0.00562 0.51751 A27 1.05513 0.00003 0.00000 -0.00423 -0.00434 1.05080 A28 0.57217 -0.00261 0.00000 -0.03269 -0.03238 0.53979 A29 0.43201 0.00444 0.00000 0.03941 0.04119 0.47320 A30 0.45336 -0.00380 0.00000 -0.04055 -0.04128 0.41208 A31 1.00354 0.00180 0.00000 0.00915 0.00893 1.01246 A32 0.58274 -0.00508 0.00000 -0.03070 -0.03096 0.55178 A33 0.69623 0.00113 0.00000 0.03049 0.03130 0.72753 A34 0.41155 0.00235 0.00000 0.02354 0.02419 0.43574 D1 -3.05272 -0.00010 0.00000 -0.11869 -0.11934 3.11112 D2 -2.52664 -0.00044 0.00000 -0.11025 -0.11033 -2.63696 D3 -2.49313 0.00009 0.00000 -0.12781 -0.12765 -2.62078 D4 -1.96704 -0.00025 0.00000 -0.11936 -0.11863 -2.08567 D5 1.27297 -0.00132 0.00000 -0.01663 -0.01679 1.25618 D6 1.79905 -0.00166 0.00000 -0.00818 -0.00777 1.79128 D7 -0.62406 -0.00161 0.00000 0.00377 0.00386 -0.62020 D8 -2.15568 -0.00163 0.00000 -0.13054 -0.13039 -2.28607 D9 -1.18212 0.00107 0.00000 0.02592 0.02506 -1.15706 D10 -2.71374 0.00106 0.00000 -0.10838 -0.10919 -2.82293 D11 -0.49787 0.00132 0.00000 0.15740 0.15809 -0.33979 D12 -2.02950 0.00131 0.00000 0.02310 0.02384 -2.00566 D13 -2.02973 0.00105 0.00000 -0.09922 -0.09769 -2.12743 D14 -1.59897 -0.00017 0.00000 -0.08717 -0.08752 -1.68649 D15 -2.08665 -0.00040 0.00000 -0.16854 -0.16714 -2.25379 D16 3.04259 0.00177 0.00000 0.02971 0.02927 3.07187 D17 -1.22760 0.00096 0.00000 0.01953 0.01933 -1.20828 D18 2.14785 -0.00040 0.00000 0.01319 0.01313 2.16098 D19 -2.12235 -0.00120 0.00000 0.00302 0.00318 -2.11917 D20 0.35681 -0.00050 0.00000 -0.01460 -0.01320 0.34361 D21 2.50467 0.00154 0.00000 -0.05804 -0.05781 2.44686 D22 2.53282 -0.00017 0.00000 0.00510 0.00583 2.53864 D23 2.32168 -0.00114 0.00000 -0.03441 -0.03366 2.28802 D24 -1.81365 0.00090 0.00000 -0.07785 -0.07827 -1.89192 D25 -1.78550 -0.00082 0.00000 -0.01471 -0.01464 -1.80014 D26 -1.90819 0.00094 0.00000 0.00825 0.00837 -1.89982 D27 -1.71911 0.00131 0.00000 -0.04881 -0.04995 -1.76906 D28 2.24511 -0.00043 0.00000 0.04406 0.04504 2.29015 D29 1.90470 0.00037 0.00000 0.03027 0.03074 1.93545 D30 -0.00409 0.00050 0.00000 0.04437 0.04527 0.04118 D31 1.02290 0.00122 0.00000 0.00918 0.00837 1.03127 D32 2.95644 -0.00040 0.00000 0.03295 0.03192 2.98836 D33 1.03406 0.00054 0.00000 0.03427 0.03383 1.06789 D34 -0.17316 -0.00084 0.00000 0.04347 0.04586 -0.12731 D35 3.03759 0.00123 0.00000 -0.08886 -0.08540 2.95219 D36 -1.40363 0.00392 0.00000 0.02851 0.02979 -1.37384 D37 0.01426 -0.00025 0.00000 -0.01687 -0.01628 -0.00202 D38 0.22586 0.00005 0.00000 -0.01339 -0.01353 0.21233 D39 -0.19218 0.00031 0.00000 0.05634 0.05487 -0.13731 D40 0.02549 -0.00056 0.00000 0.01050 0.01291 0.03840 D41 0.05981 0.00076 0.00000 -0.05234 -0.05476 0.00505 D42 0.87393 -0.00259 0.00000 -0.02508 -0.02561 0.84832 D43 0.15153 -0.00046 0.00000 0.04855 0.05152 0.20305 D44 0.18585 0.00086 0.00000 -0.01429 -0.01615 0.16970 D45 0.99997 -0.00249 0.00000 0.01297 0.01300 1.01296 D46 2.82611 -0.00037 0.00000 0.12147 0.12363 2.94973 D47 2.86042 0.00094 0.00000 0.05863 0.05596 2.91638 D48 -2.60865 -0.00240 0.00000 0.08589 0.08511 -2.52354 D49 2.29863 -0.00087 0.00000 -0.20235 -0.19818 2.10044 D50 2.25424 -0.00197 0.00000 -0.11500 -0.11619 2.13805 D51 1.58049 0.00779 0.00000 -0.06925 -0.07186 1.50863 Item Value Threshold Converged? Maximum Force 0.007786 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.179428 0.001800 NO RMS Displacement 0.057983 0.001200 NO Predicted change in Energy=-7.373084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431592 -1.417332 0.513153 2 6 0 -1.445192 -0.729024 -0.270065 3 6 0 -1.474645 0.656521 -0.287016 4 6 0 0.317957 1.416227 0.519920 5 6 0 1.237751 0.745038 -0.262490 6 6 0 1.305462 -0.650415 -0.250932 7 1 0 -1.312256 1.207244 -1.228060 8 1 0 -1.279182 -1.301209 -1.198153 9 1 0 -1.977758 -1.271860 0.520686 10 1 0 0.370460 -2.504450 0.362692 11 1 0 0.174138 2.500188 0.396077 12 1 0 0.017965 1.026500 1.505326 13 1 0 1.823275 1.299259 -1.012431 14 1 0 1.968227 -1.174584 -0.960179 15 1 0 0.113908 -1.072333 1.507798 16 1 0 -2.040703 1.209230 0.495676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146979 0.000000 3 C 2.928289 1.385961 0.000000 4 C 2.835846 2.887018 2.107539 0.000000 5 C 2.434617 3.061225 2.713951 1.381551 0.000000 6 C 1.391272 2.751844 3.072195 2.416690 1.397142 7 H 3.600171 2.164385 1.102375 2.399313 2.765592 8 H 2.422561 1.102861 2.168198 3.589859 3.376025 9 H 2.413750 1.097080 2.150385 3.534985 3.875660 10 H 1.099182 2.617081 3.717293 3.924180 3.420851 11 H 3.927717 3.673389 2.565972 1.100451 2.155351 12 H 2.669797 2.893909 2.361623 1.101321 2.166166 13 H 3.412339 3.917642 3.437385 2.151224 1.101095 14 H 2.142634 3.510871 3.957204 3.409749 2.169174 15 H 1.099667 2.389446 2.955299 2.685232 2.774848 16 H 3.607128 2.167445 1.112886 2.367849 3.396844 6 7 8 9 10 6 C 0.000000 7 H 3.355313 0.000000 8 H 2.828630 2.508850 0.000000 9 H 3.429450 3.105956 1.855607 0.000000 10 H 2.165227 4.374780 2.570086 2.656759 0.000000 11 H 3.409519 2.553212 4.370850 4.344483 5.008599 12 H 2.748479 3.045252 3.796001 3.199201 3.727932 13 H 2.156210 3.144284 4.052427 4.838280 4.297655 14 H 1.103196 4.062812 3.258578 4.215830 2.464019 15 H 2.165859 3.836058 3.052090 2.321480 1.851499 16 H 3.900323 1.871337 3.122703 2.482014 4.429764 11 12 13 14 15 11 H 0.000000 12 H 1.851103 0.000000 13 H 2.479069 3.110088 0.000000 14 H 4.308380 3.837579 2.478637 0.000000 15 H 3.741986 2.101027 3.859785 3.088667 0.000000 16 H 2.565543 2.300195 4.148833 4.886062 3.297312 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 0.544247 -1.384457 0.492712 2 6 0 -1.394635 -0.834370 -0.247330 3 6 0 -1.527117 0.545217 -0.256080 4 6 0 0.220947 1.432792 0.517358 5 6 0 1.171152 0.834823 -0.287767 6 6 0 1.342399 -0.551783 -0.285262 7 1 0 -1.426052 1.110150 -1.197285 8 1 0 -1.206405 -1.389018 -1.181802 9 1 0 -1.868551 -1.418341 0.551397 10 1 0 0.560725 -2.472517 0.337615 11 1 0 -0.005466 2.503555 0.402481 12 1 0 -0.028308 1.018017 1.506672 13 1 0 1.697892 1.433921 -1.046738 14 1 0 2.026992 -1.022512 -1.011065 15 1 0 0.223059 -1.067889 1.495653 16 1 0 -2.115847 1.051302 0.541285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3708869 3.8137872 2.4271954 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 141.9017245827 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999145 -0.004127 -0.000505 -0.041135 Ang= -4.74 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) = 0.112399405379 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.005432734 0.008526238 -0.003942325 2 6 0.002222312 0.003233929 -0.001847964 3 6 -0.001386472 0.000325028 0.003897990 4 6 -0.000792163 0.002181827 0.000948608 5 6 0.000932624 -0.003515463 0.001386117 6 6 -0.005621941 -0.008829172 0.004094099 7 1 -0.000943367 -0.001628672 0.001760263 8 1 0.000590586 0.002368417 0.002073582 9 1 -0.000413821 -0.001289825 0.001524851 10 1 -0.000049361 0.001222479 -0.000847714 11 1 -0.000063590 -0.000982572 -0.000495035 12 1 0.000260494 -0.000104582 0.000026120 13 1 0.000276316 -0.000420212 -0.000344870 14 1 -0.001204040 0.003049665 -0.001757236 15 1 -0.002245345 0.000326964 -0.000199446 16 1 0.003005034 -0.004464050 -0.006277039 ------------------------------------------------------------------- Cartesian Forces: Max 0.008829172 RMS 0.002936384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011748079 RMS 0.003297301 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13195 -0.00704 0.00317 0.00463 0.00844 Eigenvalues --- 0.01133 0.01313 0.01556 0.01741 0.01866 Eigenvalues --- 0.02226 0.03272 0.03889 0.04327 0.04846 Eigenvalues --- 0.05278 0.05434 0.06252 0.07243 0.07671 Eigenvalues --- 0.08118 0.08791 0.09744 0.12085 0.16734 Eigenvalues --- 0.18844 0.23344 0.25720 0.26562 0.29607 Eigenvalues --- 0.33273 0.34382 0.45738 0.68820 0.74840 Eigenvalues --- 0.93017 1.35867 1.97440 2.29160 2.48113 Eigenvalues --- 3.91837 7.63183 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60081 0.57402 0.23991 -0.16320 0.15220 D31 R9 D40 D21 A7 1 0.11991 0.11904 0.10648 0.09023 -0.08700 RFO step: Lambda0=4.777601368D-06 Lambda=-7.16181346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.04203362 RMS(Int)= 0.00625275 Iteration 2 RMS(Cart)= 0.00437473 RMS(Int)= 0.00113959 Iteration 3 RMS(Cart)= 0.00002737 RMS(Int)= 0.00113931 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05720 -0.00023 0.00000 -0.15382 -0.15382 3.90338 R2 5.53366 -0.00245 0.00000 -0.13426 -0.13526 5.39841 R3 4.57798 -0.00192 0.00000 -0.01875 -0.01875 4.55922 R4 2.07807 -0.00029 0.00000 0.00466 0.00483 2.08289 R5 3.98267 -0.00192 0.00000 0.09135 0.09250 4.07517 R6 5.12862 -0.00074 0.00000 -0.02227 -0.02268 5.10594 R7 2.07955 -0.00127 0.00000 -0.00267 -0.00292 2.07663 R8 2.08120 -0.00050 0.00000 -0.00205 -0.00207 2.07913 R9 2.64022 0.00139 0.00000 0.00803 0.00947 2.64969 R10 5.22621 -0.00002 0.00000 -0.04158 -0.04158 5.18463 R11 2.08077 0.00069 0.00000 0.00039 -0.00123 2.07954 R12 2.08474 0.00306 0.00000 -0.00447 -0.00208 2.08266 R13 3.50659 0.00155 0.00000 -0.01008 -0.01008 3.49651 R14 4.85676 -0.00112 0.00000 0.06757 0.06757 4.92433 R15 3.49808 0.00041 0.00000 -0.00593 -0.00564 3.49244 R16 4.68476 0.00011 0.00000 0.08549 0.08747 4.77223 R17 8.14166 0.00091 0.00000 0.02663 0.02519 8.16684 R18 5.83674 -0.00224 0.00000 0.01272 0.01253 5.84926 R19 9.23332 -0.00651 0.00000 0.00769 0.00769 9.24101 A1 0.46061 -0.00491 0.00000 0.00828 0.00857 0.46918 A2 0.47263 -0.00280 0.00000 -0.00261 -0.00247 0.47016 A3 1.54764 -0.00624 0.00000 -0.01369 -0.01377 1.53387 A4 0.81388 -0.00603 0.00000 0.00631 0.00677 0.82065 A5 1.40697 -0.00471 0.00000 -0.03704 -0.03766 1.36931 A6 2.00412 -0.00905 0.00000 -0.01032 -0.01079 1.99333 A7 1.15597 -0.00569 0.00000 0.00118 0.00126 1.15723 A8 0.88928 -0.00731 0.00000 0.00304 0.00343 0.89271 A9 0.52506 0.00039 0.00000 0.00692 0.00678 0.53183 A10 1.77299 -0.00042 0.00000 0.01910 0.01901 1.79201 A11 1.55413 -0.00041 0.00000 -0.00898 -0.00941 1.54472 A12 1.58673 0.00283 0.00000 -0.01705 -0.01680 1.56993 A13 0.40469 -0.00562 0.00000 0.00122 0.00056 0.40525 A14 2.14328 -0.00140 0.00000 -0.03344 -0.03565 2.10763 A15 1.78698 -0.00098 0.00000 -0.00258 -0.00317 1.78380 A16 2.07441 -0.00218 0.00000 -0.02256 -0.02437 2.05003 A17 1.74000 0.00425 0.00000 -0.03758 -0.03763 1.70237 A18 2.09250 -0.00452 0.00000 -0.02168 -0.01928 2.07322 A19 1.17263 0.00005 0.00000 -0.03217 -0.03223 1.14041 A20 0.44007 -0.00336 0.00000 -0.00448 -0.00450 0.43557 A21 1.25191 -0.00110 0.00000 -0.05034 -0.05028 1.20164 A22 1.04700 -0.00009 0.00000 -0.02656 -0.02696 1.02004 A23 0.53719 0.00230 0.00000 -0.02628 -0.02631 0.51088 A24 1.58172 -0.00068 0.00000 -0.01426 -0.01565 1.56607 A25 1.09813 0.00154 0.00000 -0.02818 -0.02854 1.06958 A26 0.51751 -0.00240 0.00000 -0.01205 -0.00788 0.50963 A27 1.05080 0.00063 0.00000 -0.02327 -0.02397 1.02682 A28 0.53979 0.00491 0.00000 -0.00348 0.00034 0.54014 A29 0.47320 -0.00956 0.00000 -0.01950 -0.01496 0.45824 A30 0.41208 0.00659 0.00000 -0.06958 -0.06944 0.34265 A31 1.01246 -0.00471 0.00000 -0.02699 -0.02618 0.98628 A32 0.55178 0.00603 0.00000 0.01663 0.01706 0.56884 A33 0.72753 -0.00208 0.00000 -0.04082 -0.04057 0.68696 A34 0.43574 -0.00720 0.00000 0.00626 0.00545 0.44119 D1 3.11112 0.00103 0.00000 0.05126 0.05135 -3.12071 D2 -2.63696 0.00270 0.00000 0.06136 0.06133 -2.57564 D3 -2.62078 0.00019 0.00000 0.04183 0.04183 -2.57895 D4 -2.08567 0.00186 0.00000 0.05193 0.05181 -2.03387 D5 1.25618 0.00201 0.00000 0.01053 0.01020 1.26638 D6 1.79128 0.00368 0.00000 0.02063 0.02017 1.81146 D7 -0.62020 -0.00250 0.00000 -0.01875 -0.01876 -0.63896 D8 -2.28607 -0.00184 0.00000 0.03083 0.03084 -2.25523 D9 -1.15706 0.00095 0.00000 -0.02260 -0.02251 -1.17957 D10 -2.82293 0.00161 0.00000 0.02698 0.02709 -2.79584 D11 -0.33979 -0.00220 0.00000 -0.07110 -0.07121 -0.41099 D12 -2.00566 -0.00154 0.00000 -0.02152 -0.02161 -2.02727 D13 -2.12743 0.00091 0.00000 -0.03579 -0.03559 -2.16301 D14 -1.68649 -0.00356 0.00000 -0.03339 -0.03343 -1.71992 D15 -2.25379 0.00146 0.00000 -0.01209 -0.01186 -2.26565 D16 3.07187 -0.00392 0.00000 0.02945 0.02878 3.10065 D17 -1.20828 -0.00231 0.00000 0.02717 0.02676 -1.18151 D18 2.16098 0.00096 0.00000 0.01971 0.01863 2.17960 D19 -2.11917 0.00256 0.00000 0.01742 0.01661 -2.10256 D20 0.34361 0.00163 0.00000 0.00048 0.00140 0.34501 D21 2.44686 -0.00122 0.00000 0.03741 0.03729 2.48415 D22 2.53864 0.00044 0.00000 -0.05842 -0.05707 2.48158 D23 2.28802 0.00255 0.00000 -0.01385 -0.01313 2.27489 D24 -1.89192 -0.00030 0.00000 0.02309 0.02276 -1.86917 D25 -1.80014 0.00135 0.00000 -0.07274 -0.07160 -1.87174 D26 -1.89982 0.00022 0.00000 0.05705 0.05704 -1.84279 D27 -1.76906 -0.00041 0.00000 -0.03985 -0.04060 -1.80966 D28 2.29015 -0.00120 0.00000 0.11619 0.11455 2.40470 D29 1.93545 0.00312 0.00000 0.12341 0.12238 2.05783 D30 0.04118 -0.00050 0.00000 0.18017 0.17903 0.22022 D31 1.03127 -0.00116 0.00000 0.07241 0.06960 1.10088 D32 2.98836 -0.00021 0.00000 -0.00200 -0.00348 2.98488 D33 1.06789 -0.00096 0.00000 0.03414 0.03196 1.09985 D34 -0.12731 0.00044 0.00000 0.09211 0.09397 -0.03334 D35 2.95219 -0.00311 0.00000 -0.14260 -0.14348 2.80871 D36 -1.37384 -0.00012 0.00000 -0.02803 -0.02783 -1.40167 D37 -0.00202 -0.00046 0.00000 -0.02628 -0.02510 -0.02712 D38 0.21233 -0.00095 0.00000 -0.05585 -0.05523 0.15710 D39 -0.13731 -0.00091 0.00000 0.07713 0.07699 -0.06032 D40 0.03840 -0.00055 0.00000 0.13628 0.13508 0.17348 D41 0.00505 -0.00193 0.00000 0.01104 0.01126 0.01632 D42 0.84832 0.00520 0.00000 -0.01687 -0.01752 0.83080 D43 0.20305 -0.00077 0.00000 0.16169 0.16106 0.36411 D44 0.16970 -0.00215 0.00000 0.03645 0.03725 0.20695 D45 1.01296 0.00498 0.00000 0.00854 0.00847 1.02143 D46 2.94973 -0.00040 0.00000 0.30763 0.30745 -3.02600 D47 2.91638 -0.00178 0.00000 0.18239 0.18364 3.10002 D48 -2.52354 0.00535 0.00000 0.15448 0.15486 -2.36868 D49 2.10044 -0.00086 0.00000 -0.12946 -0.13089 1.96955 D50 2.13805 0.00171 0.00000 0.01301 0.01447 2.15253 D51 1.50863 -0.01175 0.00000 -0.02195 -0.02205 1.48658 Item Value Threshold Converged? Maximum Force 0.011748 0.000450 NO RMS Force 0.003297 0.000300 NO Maximum Displacement 0.155476 0.001800 NO RMS Displacement 0.044648 0.001200 NO Predicted change in Energy=-2.716252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394423 -1.374556 0.510138 2 6 0 -1.404270 -0.740007 -0.282746 3 6 0 -1.477951 0.636803 -0.270543 4 6 0 0.356658 1.428548 0.540498 5 6 0 1.222084 0.737529 -0.284519 6 6 0 1.273261 -0.663466 -0.259293 7 1 0 -1.323347 1.208659 -1.193414 8 1 0 -1.265799 -1.262020 -1.236807 9 1 0 -1.954018 -1.317619 0.479808 10 1 0 0.370190 -2.468706 0.393488 11 1 0 0.212487 2.514026 0.448056 12 1 0 0.069428 1.014226 1.518421 13 1 0 1.761939 1.250498 -1.094706 14 1 0 2.004536 -1.179485 -0.902389 15 1 0 0.046644 -1.005209 1.488668 16 1 0 -2.055266 1.159780 0.497341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.065579 0.000000 3 C 2.856713 1.378833 0.000000 4 C 2.803523 2.912254 2.156487 0.000000 5 C 2.403623 3.013445 2.701949 1.380986 0.000000 6 C 1.367490 2.678728 3.043023 2.419989 1.402156 7 H 3.539184 2.152478 1.096637 2.424298 2.743589 8 H 2.412638 1.096315 2.141075 3.609756 3.330858 9 H 2.349327 1.103334 2.146959 3.589476 3.859463 10 H 1.100617 2.567957 3.674337 3.900049 3.386054 11 H 3.893331 3.706306 2.626392 1.098906 2.170690 12 H 2.613147 2.914330 2.395250 1.100226 2.157724 13 H 3.366977 3.827044 3.398933 2.163424 1.100447 14 H 2.150754 3.492428 3.978170 3.405768 2.160772 15 H 1.102220 2.305080 2.848757 2.630267 2.750088 16 H 3.524770 2.154419 1.093821 2.427236 3.395678 6 7 8 9 10 6 C 0.000000 7 H 3.334638 0.000000 8 H 2.785791 2.471730 0.000000 9 H 3.374835 3.095076 1.850271 0.000000 10 H 2.121450 4.348487 2.605843 2.595071 0.000000 11 H 3.423746 2.599461 4.391198 4.401847 4.985526 12 H 2.724726 3.054780 3.815156 3.257384 3.672431 13 H 2.144756 3.087148 3.937022 4.783582 4.240774 14 H 1.102094 4.106425 3.288425 4.195199 2.452034 15 H 2.162578 3.737867 3.035898 2.262310 1.856321 16 H 3.869860 1.843027 3.081500 2.479529 4.365723 11 12 13 14 15 11 H 0.000000 12 H 1.848120 0.000000 13 H 2.525354 3.122315 0.000000 14 H 4.321708 3.797016 2.449624 0.000000 15 H 3.673607 2.019782 3.834615 3.095297 0.000000 16 H 2.641802 2.361803 4.136894 4.890132 3.176151 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 0.296494 -1.398516 0.511568 2 6 0 -1.463576 -0.633039 -0.251854 3 6 0 -1.431062 0.745410 -0.249972 4 6 0 0.474691 1.399328 0.518751 5 6 0 1.267923 0.638000 -0.316884 6 6 0 1.211863 -0.762567 -0.280705 7 1 0 -1.251388 1.297185 -1.180496 8 1 0 -1.384598 -1.170842 -1.203924 9 1 0 -2.040778 -1.161277 0.526059 10 1 0 0.186003 -2.488350 0.404741 11 1 0 0.412485 2.492006 0.419855 12 1 0 0.175999 1.015207 1.505529 13 1 0 1.829353 1.102215 -1.141677 14 1 0 1.888421 -1.337821 -0.933364 15 1 0 -0.002368 -0.996648 1.493440 16 1 0 -1.951130 1.316631 0.524418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4131894 3.8826148 2.4802235 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 142.4821345947 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997056 0.007017 -0.000511 0.076357 Ang= 8.80 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) = 0.114124717822 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.009128277 -0.014402207 0.009659570 2 6 -0.006961525 -0.005934581 0.001223137 3 6 0.003419168 0.005853677 -0.000402019 4 6 -0.002079696 -0.001423508 -0.003313574 5 6 0.000118068 -0.000893268 -0.000595892 6 6 0.017813228 0.016297252 -0.004123560 7 1 0.000734179 0.000697707 -0.002048225 8 1 0.003004876 -0.002139931 -0.002024518 9 1 -0.000242868 0.000116555 -0.000444196 10 1 -0.002870190 -0.000782051 0.001253517 11 1 0.000245829 -0.001436873 -0.002180638 12 1 -0.000401109 0.001060334 0.000971162 13 1 0.001356147 0.002338367 0.001560007 14 1 -0.004711546 0.000123909 -0.004353469 15 1 0.000515618 -0.000856676 0.000737406 16 1 -0.000811902 0.001381293 0.004081291 ------------------------------------------------------------------- Cartesian Forces: Max 0.017813228 RMS 0.005099364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014525037 RMS 0.004587566 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.13209 0.00196 0.00341 0.00492 0.00865 Eigenvalues --- 0.01130 0.01331 0.01546 0.01839 0.01881 Eigenvalues --- 0.02203 0.03305 0.03934 0.04311 0.04793 Eigenvalues --- 0.05287 0.05524 0.06252 0.07232 0.07733 Eigenvalues --- 0.08100 0.08789 0.09754 0.12103 0.16736 Eigenvalues --- 0.18875 0.23353 0.25721 0.26571 0.29589 Eigenvalues --- 0.33240 0.34326 0.45674 0.68877 0.74757 Eigenvalues --- 0.93013 1.38018 1.96994 2.28964 2.48039 Eigenvalues --- 3.88910 7.63010 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 -0.60953 -0.56735 -0.23884 0.16303 -0.16224 R9 D31 D40 D21 A7 1 -0.11931 -0.11645 -0.09406 -0.08923 0.08767 RFO step: Lambda0=1.086368466D-04 Lambda=-3.61072970D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02595815 RMS(Int)= 0.00112085 Iteration 2 RMS(Cart)= 0.00083594 RMS(Int)= 0.00064027 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00064027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90338 0.00377 0.00000 0.08630 0.08630 3.98968 R2 5.39841 0.00483 0.00000 0.05647 0.05616 5.45457 R3 4.55922 0.00082 0.00000 -0.00976 -0.00976 4.54947 R4 2.08289 -0.00576 0.00000 -0.00342 -0.00324 2.07965 R5 4.07517 -0.00192 0.00000 -0.04481 -0.04422 4.03095 R6 5.10594 0.00395 0.00000 0.02034 0.01977 5.12572 R7 2.07663 0.00143 0.00000 -0.00022 -0.00027 2.07636 R8 2.07913 0.00039 0.00000 0.00123 0.00113 2.08026 R9 2.64969 -0.00305 0.00000 -0.00884 -0.00793 2.64176 R10 5.18463 0.00012 0.00000 0.02974 0.02974 5.21437 R11 2.07954 -0.00008 0.00000 0.00420 0.00349 2.08303 R12 2.08266 -0.00644 0.00000 -0.00301 -0.00181 2.08084 R13 3.49651 -0.00033 0.00000 0.01633 0.01633 3.51283 R14 4.92433 -0.00066 0.00000 -0.05995 -0.05995 4.86438 R15 3.49244 -0.00032 0.00000 0.00268 0.00286 3.49530 R16 4.77223 0.00008 0.00000 -0.06978 -0.06863 4.70360 R17 8.16684 -0.00262 0.00000 -0.04243 -0.04330 8.12354 R18 5.84926 0.01206 0.00000 0.01613 0.01610 5.86536 R19 9.24101 0.00250 0.00000 -0.03897 -0.03897 9.20204 A1 0.46918 0.00916 0.00000 -0.00096 -0.00114 0.46805 A2 0.47016 0.00308 0.00000 0.00401 0.00395 0.47411 A3 1.53387 0.01040 0.00000 0.01571 0.01591 1.54978 A4 0.82065 0.00916 0.00000 -0.00209 -0.00230 0.81836 A5 1.36931 0.00733 0.00000 0.01586 0.01606 1.38537 A6 1.99333 0.01371 0.00000 0.02127 0.02137 2.01469 A7 1.15723 0.01016 0.00000 0.00553 0.00545 1.16268 A8 0.89271 0.01135 0.00000 0.00041 0.00038 0.89309 A9 0.53183 -0.00017 0.00000 -0.00512 -0.00496 0.52688 A10 1.79201 0.00015 0.00000 -0.01214 -0.01231 1.77970 A11 1.54472 -0.00084 0.00000 0.00570 0.00500 1.54973 A12 1.56993 -0.00014 0.00000 0.00155 0.00188 1.57180 A13 0.40525 0.00555 0.00000 -0.00042 -0.00084 0.40441 A14 2.10763 0.00239 0.00000 0.02099 0.02011 2.12773 A15 1.78380 0.00256 0.00000 -0.00018 -0.00028 1.78352 A16 2.05003 0.00036 0.00000 0.01202 0.01167 2.06170 A17 1.70237 -0.00316 0.00000 0.02139 0.02106 1.72343 A18 2.07322 0.00468 0.00000 -0.00394 -0.00272 2.07050 A19 1.14041 0.00066 0.00000 0.01921 0.01926 1.15967 A20 0.43557 0.00491 0.00000 0.00446 0.00447 0.44004 A21 1.20164 0.00081 0.00000 0.01035 0.01029 1.21192 A22 1.02004 0.00126 0.00000 0.02169 0.02136 1.04141 A23 0.51088 -0.00002 0.00000 0.02598 0.02633 0.53721 A24 1.56607 0.00171 0.00000 0.01558 0.01499 1.58106 A25 1.06958 0.00059 0.00000 0.02880 0.02884 1.09842 A26 0.50963 0.00129 0.00000 -0.00214 -0.00025 0.50938 A27 1.02682 0.00022 0.00000 0.01759 0.01738 1.04421 A28 0.54014 -0.00351 0.00000 0.01154 0.01349 0.55363 A29 0.45824 0.01110 0.00000 -0.00376 -0.00182 0.45642 A30 0.34265 -0.00444 0.00000 0.04719 0.04765 0.39030 A31 0.98628 0.00812 0.00000 0.02142 0.02144 1.00772 A32 0.56884 -0.00324 0.00000 -0.00135 -0.00135 0.56749 A33 0.68696 0.00388 0.00000 0.01679 0.01723 0.70418 A34 0.44119 0.01453 0.00000 -0.00831 -0.00864 0.43256 D1 -3.12071 -0.00111 0.00000 0.01192 0.01176 -3.10895 D2 -2.57564 -0.00430 0.00000 0.00051 0.00055 -2.57509 D3 -2.57895 -0.00034 0.00000 0.02590 0.02575 -2.55320 D4 -2.03387 -0.00354 0.00000 0.01448 0.01454 -2.01933 D5 1.26638 -0.00204 0.00000 0.00779 0.00744 1.27382 D6 1.81146 -0.00523 0.00000 -0.00362 -0.00377 1.80769 D7 -0.63896 0.00348 0.00000 0.01518 0.01513 -0.62383 D8 -2.25523 0.00567 0.00000 0.03418 0.03411 -2.22112 D9 -1.17957 -0.00450 0.00000 0.00711 0.00731 -1.17225 D10 -2.79584 -0.00230 0.00000 0.02611 0.02630 -2.76955 D11 -0.41099 0.00098 0.00000 -0.00114 -0.00127 -0.41226 D12 -2.02727 0.00317 0.00000 0.01786 0.01772 -2.00955 D13 -2.16301 -0.00050 0.00000 0.03996 0.03965 -2.12336 D14 -1.71992 0.00774 0.00000 0.03812 0.03768 -1.68225 D15 -2.26565 0.00002 0.00000 0.04645 0.04624 -2.21940 D16 3.10065 0.00398 0.00000 -0.02916 -0.02951 3.07114 D17 -1.18151 0.00210 0.00000 -0.02706 -0.02733 -1.20884 D18 2.17960 -0.00150 0.00000 -0.01627 -0.01659 2.16301 D19 -2.10256 -0.00338 0.00000 -0.01416 -0.01442 -2.11697 D20 0.34501 -0.00134 0.00000 0.00038 0.00087 0.34589 D21 2.48415 -0.00167 0.00000 -0.00382 -0.00389 2.48025 D22 2.48158 -0.00009 0.00000 0.02409 0.02465 2.50622 D23 2.27489 0.00004 0.00000 0.02089 0.02123 2.29612 D24 -1.86917 -0.00029 0.00000 0.01669 0.01646 -1.85270 D25 -1.87174 0.00129 0.00000 0.04460 0.04501 -1.82673 D26 -1.84279 -0.00234 0.00000 -0.03204 -0.03187 -1.87466 D27 -1.80966 -0.00172 0.00000 0.04288 0.04181 -1.76785 D28 2.40470 0.00321 0.00000 -0.07320 -0.07361 2.33110 D29 2.05783 -0.00175 0.00000 -0.07380 -0.07397 1.98386 D30 0.22022 0.00033 0.00000 -0.10344 -0.10330 0.11691 D31 1.10088 -0.00167 0.00000 -0.04080 -0.04199 1.05889 D32 2.98488 0.00018 0.00000 -0.01361 -0.01443 2.97045 D33 1.09985 -0.00106 0.00000 -0.02971 -0.03062 1.06923 D34 -0.03334 0.00017 0.00000 -0.07183 -0.06952 -0.10286 D35 2.80871 0.00851 0.00000 0.09855 0.09942 2.90813 D36 -1.40167 -0.00337 0.00000 0.01472 0.01487 -1.38680 D37 -0.02712 0.00054 0.00000 0.01646 0.01719 -0.00993 D38 0.15710 0.00127 0.00000 0.03351 0.03361 0.19071 D39 -0.06032 0.00000 0.00000 -0.06029 -0.06172 -0.12204 D40 0.17348 0.00129 0.00000 -0.07304 -0.07236 0.10112 D41 0.01632 0.00285 0.00000 0.01784 0.01688 0.03319 D42 0.83080 -0.00384 0.00000 0.01697 0.01657 0.84737 D43 0.36411 0.00167 0.00000 -0.10128 -0.10006 0.26406 D44 0.20695 0.00324 0.00000 -0.01040 -0.01082 0.19613 D45 1.02143 -0.00345 0.00000 -0.01127 -0.01112 1.01031 D46 -3.02600 0.00029 0.00000 -0.20504 -0.20430 3.05288 D47 3.10002 0.00185 0.00000 -0.11416 -0.11506 2.98496 D48 -2.36868 -0.00484 0.00000 -0.11503 -0.11537 -2.48405 D49 1.96955 0.00447 0.00000 0.11042 0.11155 2.08110 D50 2.15253 -0.00260 0.00000 0.00927 0.00964 2.16216 D51 1.48658 0.01006 0.00000 0.02765 0.02741 1.51399 Item Value Threshold Converged? Maximum Force 0.014525 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.108369 0.001800 NO RMS Displacement 0.025924 0.001200 NO Predicted change in Energy=-2.102768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408784 -1.396332 0.525173 2 6 0 -1.425824 -0.739024 -0.286936 3 6 0 -1.476844 0.642450 -0.261760 4 6 0 0.343006 1.430320 0.524025 5 6 0 1.233863 0.738134 -0.271082 6 6 0 1.284651 -0.658753 -0.250663 7 1 0 -1.324452 1.214719 -1.188567 8 1 0 -1.228430 -1.260435 -1.234655 9 1 0 -1.971608 -1.325933 0.467976 10 1 0 0.345599 -2.485773 0.392323 11 1 0 0.199582 2.511493 0.390710 12 1 0 0.052124 1.050578 1.515488 13 1 0 1.795508 1.267095 -1.058357 14 1 0 1.967381 -1.172117 -0.945526 15 1 0 0.074360 -1.038058 1.510522 16 1 0 -2.046700 1.160637 0.523329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111246 0.000000 3 C 2.886432 1.382644 0.000000 4 C 2.827418 2.914184 2.133086 0.000000 5 C 2.422958 3.042397 2.712412 1.380196 0.000000 6 C 1.383145 2.711906 3.052722 2.418898 1.397960 7 H 3.571918 2.154142 1.099858 2.399973 2.759328 8 H 2.407475 1.099548 2.151559 3.578063 3.314459 9 H 2.382119 1.101015 2.156812 3.599655 3.883506 10 H 1.099328 2.578849 3.678981 3.918308 3.409207 11 H 3.915730 3.696891 2.594117 1.098762 2.156967 12 H 2.663700 2.938662 2.379690 1.100825 2.164707 13 H 3.394763 3.872542 3.425353 2.154144 1.102292 14 H 2.154636 3.483554 3.952579 3.401596 2.154526 15 H 1.100505 2.360260 2.893324 2.671749 2.770093 16 H 3.545066 2.156554 1.099827 2.404876 3.401719 6 7 8 9 10 6 C 0.000000 7 H 3.346189 0.000000 8 H 2.765111 2.477445 0.000000 9 H 3.400705 3.101267 1.858912 0.000000 10 H 2.152499 4.356825 2.574117 2.592373 0.000000 11 H 3.411626 2.549199 4.348387 4.409747 4.999399 12 H 2.749586 3.038720 3.813645 3.292503 3.722016 13 H 2.149938 3.123116 3.945085 4.821270 4.276766 14 H 1.101134 4.073355 3.210079 4.187754 2.479054 15 H 2.170357 3.783750 3.046754 2.314251 1.849275 16 H 3.873906 1.858805 3.101880 2.488320 4.363091 11 12 13 14 15 11 H 0.000000 12 H 1.849633 0.000000 13 H 2.489036 3.116239 0.000000 14 H 4.298793 3.829513 2.447861 0.000000 15 H 3.724107 2.088760 3.856841 3.103816 0.000000 16 H 2.624535 2.324125 4.156396 4.869510 3.210561 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 0.335937 -1.418078 0.513264 2 6 0 -1.472926 -0.655936 -0.264240 3 6 0 -1.443716 0.726177 -0.239395 4 6 0 0.433242 1.407664 0.510710 5 6 0 1.267323 0.665386 -0.300630 6 6 0 1.237865 -0.732109 -0.279871 7 1 0 -1.276349 1.288856 -1.169485 8 1 0 -1.324102 -1.187709 -1.215068 9 1 0 -2.037093 -1.210518 0.501521 10 1 0 0.207510 -2.502041 0.382672 11 1 0 0.349870 2.495330 0.379143 12 1 0 0.139980 1.045167 1.507911 13 1 0 1.843361 1.161205 -1.098998 14 1 0 1.876433 -1.283877 -0.987175 15 1 0 0.041650 -1.041275 1.504488 16 1 0 -1.967613 1.276236 0.555957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782372 3.8505531 2.4517050 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 142.1640096490 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.003134 0.000955 -0.009808 Ang= -1.19 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) = 0.112042444577 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 0.001681861 -0.000262644 -0.000493166 2 6 -0.000478510 0.000316109 0.000265276 3 6 -0.000045677 0.000024604 -0.000369583 4 6 -0.000906217 0.000433739 0.000249144 5 6 -0.000131882 -0.000523795 -0.000570424 6 6 0.002310094 -0.000501556 0.003538520 7 1 -0.000111704 -0.000000480 0.000211065 8 1 0.000141250 -0.000398156 0.000030237 9 1 0.000171679 0.000363555 -0.000295487 10 1 -0.000051199 0.000092551 -0.000222731 11 1 -0.000186785 -0.000329949 -0.000835260 12 1 -0.000134716 -0.000032907 -0.000013738 13 1 0.000570979 0.000369335 0.001098523 14 1 -0.002448017 -0.000164022 -0.002555403 15 1 -0.000612292 0.000682130 -0.000128817 16 1 0.000231135 -0.000068512 0.000091844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538520 RMS 0.000913173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923771 RMS 0.000356815 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13305 0.00093 0.00334 0.00502 0.00860 Eigenvalues --- 0.01128 0.01351 0.01548 0.01849 0.01884 Eigenvalues --- 0.02220 0.03346 0.03925 0.04326 0.04820 Eigenvalues --- 0.05293 0.05478 0.06269 0.07242 0.07688 Eigenvalues --- 0.08136 0.08793 0.09748 0.12098 0.16736 Eigenvalues --- 0.18859 0.23356 0.25734 0.26583 0.29601 Eigenvalues --- 0.33301 0.34394 0.45803 0.68984 0.74839 Eigenvalues --- 0.93018 1.38749 1.97356 2.28959 2.48075 Eigenvalues --- 3.89915 7.62377 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 -0.60930 -0.56665 -0.23959 0.16164 -0.16030 R9 D31 D40 D21 A7 1 -0.11959 -0.11481 -0.09414 -0.08960 0.08916 RFO step: Lambda0=1.291675640D-06 Lambda=-1.20958882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04689318 RMS(Int)= 0.00720904 Iteration 2 RMS(Cart)= 0.00577009 RMS(Int)= 0.00161388 Iteration 3 RMS(Cart)= 0.00004646 RMS(Int)= 0.00161323 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00161323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98968 0.00041 0.00000 0.02446 0.02446 4.01414 R2 5.45457 -0.00007 0.00000 0.05217 0.05096 5.50553 R3 4.54947 0.00018 0.00000 0.00229 0.00229 4.55176 R4 2.07965 0.00085 0.00000 0.00347 0.00495 2.08460 R5 4.03095 -0.00012 0.00000 -0.06050 -0.06155 3.96940 R6 5.12572 -0.00016 0.00000 -0.02178 -0.02060 5.10511 R7 2.07636 -0.00045 0.00000 0.00091 0.00076 2.07712 R8 2.08026 0.00009 0.00000 -0.00023 -0.00019 2.08007 R9 2.64176 0.00017 0.00000 0.00086 0.00274 2.64450 R10 5.21437 0.00003 0.00000 0.01035 0.01035 5.22473 R11 2.08303 -0.00012 0.00000 -0.00208 -0.00338 2.07965 R12 2.08084 0.00047 0.00000 0.00329 0.00630 2.08715 R13 3.51283 -0.00035 0.00000 -0.01562 -0.01562 3.49722 R14 4.86438 -0.00022 0.00000 -0.06112 -0.06112 4.80326 R15 3.49530 -0.00006 0.00000 0.00713 0.00729 3.50259 R16 4.70360 -0.00014 0.00000 -0.02279 -0.02139 4.68221 R17 8.12354 0.00030 0.00000 -0.01951 -0.02052 8.10302 R18 5.86536 -0.00072 0.00000 0.01976 0.01882 5.88418 R19 9.20204 -0.00020 0.00000 -0.08430 -0.08430 9.11774 A1 0.46805 -0.00027 0.00000 -0.00844 -0.00879 0.45925 A2 0.47411 0.00053 0.00000 -0.00109 -0.00109 0.47302 A3 1.54978 -0.00058 0.00000 -0.01304 -0.01067 1.53911 A4 0.81836 0.00025 0.00000 -0.00354 -0.00407 0.81429 A5 1.38537 -0.00047 0.00000 0.01570 0.01831 1.40368 A6 2.01469 -0.00006 0.00000 -0.02144 -0.02057 1.99412 A7 1.16268 -0.00058 0.00000 -0.00843 -0.00997 1.15270 A8 0.89309 -0.00078 0.00000 -0.00825 -0.01005 0.88304 A9 0.52688 0.00015 0.00000 0.00296 0.00320 0.53007 A10 1.77970 -0.00005 0.00000 -0.00446 -0.00481 1.77489 A11 1.54973 0.00034 0.00000 0.00928 0.00861 1.55834 A12 1.57180 0.00009 0.00000 0.00522 0.00613 1.57793 A13 0.40441 -0.00068 0.00000 -0.00049 -0.00004 0.40437 A14 2.12773 -0.00030 0.00000 0.02179 0.02136 2.14909 A15 1.78352 -0.00020 0.00000 -0.01695 -0.01695 1.76657 A16 2.06170 0.00019 0.00000 0.00920 0.00758 2.06928 A17 1.72343 0.00037 0.00000 0.02305 0.02351 1.74694 A18 2.07050 -0.00031 0.00000 -0.00368 -0.00247 2.06803 A19 1.15967 -0.00014 0.00000 0.00941 0.00938 1.16906 A20 0.44004 0.00007 0.00000 0.00456 0.00455 0.44459 A21 1.21192 0.00007 0.00000 0.04297 0.04300 1.25492 A22 1.04141 0.00006 0.00000 0.00784 0.00755 1.04896 A23 0.53721 0.00014 0.00000 0.01641 0.01610 0.55331 A24 1.58106 0.00001 0.00000 -0.00072 -0.00119 1.57987 A25 1.09842 0.00012 0.00000 0.01789 0.01709 1.11551 A26 0.50938 -0.00006 0.00000 0.00026 0.00424 0.51362 A27 1.04421 0.00014 0.00000 0.00872 0.00882 1.05303 A28 0.55363 0.00022 0.00000 0.01678 0.02166 0.57528 A29 0.45642 -0.00084 0.00000 -0.02865 -0.02441 0.43202 A30 0.39030 0.00024 0.00000 0.10822 0.10762 0.49792 A31 1.00772 -0.00060 0.00000 -0.00251 -0.00269 1.00503 A32 0.56749 -0.00002 0.00000 -0.00917 -0.01075 0.55674 A33 0.70418 -0.00046 0.00000 0.03797 0.03966 0.74384 A34 0.43256 -0.00091 0.00000 -0.02619 -0.02643 0.40612 D1 -3.10895 -0.00033 0.00000 -0.08883 -0.08977 3.08447 D2 -2.57509 -0.00003 0.00000 -0.08180 -0.08194 -2.65702 D3 -2.55320 0.00012 0.00000 -0.09565 -0.09615 -2.64935 D4 -2.01933 0.00042 0.00000 -0.08862 -0.08833 -2.10766 D5 1.27382 -0.00020 0.00000 -0.03131 -0.03213 1.24169 D6 1.80769 0.00010 0.00000 -0.02428 -0.02431 1.78338 D7 -0.62383 0.00018 0.00000 -0.00177 -0.00183 -0.62566 D8 -2.22112 -0.00026 0.00000 -0.08250 -0.08255 -2.30368 D9 -1.17225 0.00070 0.00000 0.01384 0.01366 -1.15859 D10 -2.76955 0.00026 0.00000 -0.06689 -0.06706 -2.83661 D11 -0.41226 0.00023 0.00000 0.08174 0.08196 -0.33030 D12 -2.00955 -0.00021 0.00000 0.00101 0.00124 -2.00831 D13 -2.12336 -0.00009 0.00000 0.07847 0.07864 -2.04473 D14 -1.68225 -0.00031 0.00000 0.08001 0.07891 -1.60333 D15 -2.21940 -0.00021 0.00000 0.04119 0.04161 -2.17780 D16 3.07114 -0.00048 0.00000 -0.00562 -0.00656 3.06458 D17 -1.20884 -0.00018 0.00000 0.00211 0.00120 -1.20764 D18 2.16301 0.00000 0.00000 -0.00583 -0.00590 2.15711 D19 -2.11697 0.00030 0.00000 0.00190 0.00187 -2.11510 D20 0.34589 -0.00002 0.00000 0.01566 0.01763 0.36352 D21 2.48025 0.00014 0.00000 -0.04785 -0.04782 2.43243 D22 2.50622 0.00016 0.00000 0.04016 0.04143 2.54766 D23 2.29612 -0.00003 0.00000 0.00773 0.00930 2.30542 D24 -1.85270 0.00013 0.00000 -0.05578 -0.05615 -1.90885 D25 -1.82673 0.00016 0.00000 0.03224 0.03310 -1.79363 D26 -1.87466 0.00025 0.00000 -0.02199 -0.02225 -1.89691 D27 -1.76785 0.00047 0.00000 0.06703 0.06657 -1.70127 D28 2.33110 -0.00070 0.00000 -0.15188 -0.15192 2.17918 D29 1.98386 -0.00008 0.00000 -0.16466 -0.16478 1.81908 D30 0.11691 -0.00047 0.00000 -0.18528 -0.18524 -0.06833 D31 1.05889 -0.00013 0.00000 -0.02813 -0.02968 1.02921 D32 2.97045 -0.00008 0.00000 0.00425 0.00319 2.97365 D33 1.06923 -0.00014 0.00000 0.00692 0.00594 1.07517 D34 -0.10286 -0.00028 0.00000 -0.08975 -0.08508 -0.18794 D35 2.90813 0.00019 0.00000 0.17078 0.17524 3.08337 D36 -1.38680 0.00045 0.00000 0.07541 0.07293 -1.31387 D37 -0.00993 -0.00003 0.00000 0.01589 0.01598 0.00605 D38 0.19071 0.00004 0.00000 0.03123 0.03083 0.22154 D39 -0.12204 -0.00030 0.00000 -0.08063 -0.08135 -0.20338 D40 0.10112 -0.00051 0.00000 -0.14842 -0.14471 -0.04359 D41 0.03319 -0.00017 0.00000 -0.00962 -0.01258 0.02062 D42 0.84737 -0.00014 0.00000 0.06305 0.06325 0.91062 D43 0.26406 -0.00056 0.00000 -0.18473 -0.18086 0.08319 D44 0.19613 -0.00023 0.00000 -0.04593 -0.04874 0.14739 D45 1.01031 -0.00019 0.00000 0.02674 0.02709 1.03740 D46 3.05288 -0.00092 0.00000 -0.30874 -0.30496 2.74792 D47 2.98496 -0.00059 0.00000 -0.16993 -0.17283 2.81213 D48 -2.48405 -0.00056 0.00000 -0.09726 -0.09701 -2.58106 D49 2.08110 0.00050 0.00000 0.22776 0.23147 2.31257 D50 2.16216 0.00027 0.00000 0.06896 0.06694 2.22911 D51 1.51399 -0.00014 0.00000 0.06175 0.06356 1.57755 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.184424 0.001800 NO RMS Displacement 0.049630 0.001200 NO Predicted change in Energy=-9.240647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438409 -1.402498 0.519217 2 6 0 -1.419403 -0.728940 -0.259914 3 6 0 -1.459515 0.650213 -0.300638 4 6 0 0.310827 1.410711 0.535840 5 6 0 1.239918 0.736578 -0.239377 6 6 0 1.294975 -0.661672 -0.253951 7 1 0 -1.295364 1.185524 -1.246819 8 1 0 -1.269051 -1.312300 -1.177312 9 1 0 -1.953140 -1.258953 0.541430 10 1 0 0.374761 -2.488697 0.363659 11 1 0 0.170090 2.493396 0.408780 12 1 0 0.000986 1.016372 1.515682 13 1 0 1.840724 1.294467 -0.973475 14 1 0 1.887726 -1.157369 -1.043119 15 1 0 0.110541 -1.048939 1.511375 16 1 0 -2.041485 1.211108 0.450623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124192 0.000000 3 C 2.913401 1.380337 0.000000 4 C 2.816150 2.864441 2.100515 0.000000 5 C 2.406975 3.036471 2.701510 1.385145 0.000000 6 C 1.371246 2.715218 3.051302 2.426333 1.399410 7 H 3.580881 2.157438 1.099437 2.410069 2.764806 8 H 2.408686 1.097513 2.157845 3.584089 3.372322 9 H 2.395956 1.099064 2.144215 3.500384 3.845442 10 H 1.099126 2.589326 3.695756 3.903731 3.393310 11 H 3.906684 3.654734 2.560510 1.099162 2.156629 12 H 2.652398 2.866419 2.359270 1.100725 2.166441 13 H 3.386478 3.902790 3.429192 2.152238 1.100503 14 H 2.145110 3.425502 3.875907 3.402169 2.157010 15 H 1.103123 2.362328 2.938637 2.653613 2.743847 16 H 3.603542 2.157691 1.103487 2.362302 3.386574 6 7 8 9 10 6 C 0.000000 7 H 3.332834 0.000000 8 H 2.801811 2.498929 0.000000 9 H 3.397003 3.099350 1.850648 0.000000 10 H 2.136880 4.345441 2.541774 2.638749 0.000000 11 H 3.414533 2.568870 4.366937 4.313447 4.986499 12 H 2.760768 3.056231 3.779937 3.153550 3.708419 13 H 2.154539 3.149863 4.062941 4.817499 4.271920 14 H 1.104470 3.957613 3.163424 4.156124 2.457747 15 H 2.160842 3.817988 3.033426 2.289908 1.860099 16 H 3.890462 1.854362 3.100712 2.473308 4.419769 11 12 13 14 15 11 H 0.000000 12 H 1.853491 0.000000 13 H 2.477716 3.107712 0.000000 14 H 4.287932 3.851285 2.453275 0.000000 15 H 3.710445 2.068219 3.828781 3.113773 0.000000 16 H 2.556770 2.311701 4.136006 4.824898 3.296092 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 0.578826 -1.351481 0.501977 2 6 0 -1.353875 -0.863470 -0.231985 3 6 0 -1.528330 0.505184 -0.273001 4 6 0 0.179866 1.436213 0.519096 5 6 0 1.150742 0.852608 -0.278043 6 6 0 1.340571 -0.533790 -0.292657 7 1 0 -1.439847 1.050739 -1.223424 8 1 0 -1.170095 -1.432568 -1.152250 9 1 0 -1.814133 -1.440002 0.582703 10 1 0 0.616896 -2.439249 0.349041 11 1 0 -0.068101 2.499768 0.394515 12 1 0 -0.066411 1.016977 1.506610 13 1 0 1.676670 1.463597 -1.027176 14 1 0 1.959168 -0.972396 -1.095662 15 1 0 0.242488 -1.028038 1.501547 16 1 0 -2.143435 1.009599 0.491782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013758 3.8655205 2.4640631 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 142.3327091225 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996944 -0.000793 -0.000601 -0.078108 Ang= -8.96 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) = 0.112126239288 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.007025097 -0.007823410 0.007524282 2 6 -0.002640829 -0.003047738 0.000570601 3 6 0.000626323 0.005073584 0.001508725 4 6 0.002762591 -0.001557562 -0.001583333 5 6 0.000463245 0.001223931 0.001036151 6 6 0.004365053 0.009537261 -0.009028624 7 1 0.000139833 -0.000529338 -0.000547571 8 1 0.001598338 0.000026908 -0.001230536 9 1 -0.000554170 -0.001147278 0.000993434 10 1 -0.001521854 -0.000370804 0.001019970 11 1 0.000241987 -0.000235961 -0.000124200 12 1 -0.000128984 0.000465644 0.000529782 13 1 -0.000078551 0.000184198 -0.000977782 14 1 0.000934679 0.001162262 0.002114218 15 1 0.000630160 -0.001498580 -0.000795788 16 1 0.000187277 -0.001463116 -0.001009327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009537261 RMS 0.003043535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010584379 RMS 0.002913761 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13353 0.00208 0.00355 0.00491 0.00858 Eigenvalues --- 0.01141 0.01351 0.01555 0.01832 0.01886 Eigenvalues --- 0.02265 0.03322 0.03867 0.04350 0.04837 Eigenvalues --- 0.05296 0.05428 0.06293 0.07248 0.07586 Eigenvalues --- 0.08173 0.08788 0.09738 0.12066 0.16730 Eigenvalues --- 0.18791 0.23320 0.25729 0.26524 0.29580 Eigenvalues --- 0.33265 0.34369 0.45790 0.68008 0.74498 Eigenvalues --- 0.93013 1.36047 1.96920 2.29002 2.48341 Eigenvalues --- 3.91958 7.63096 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60638 0.56872 0.24138 -0.16225 0.15267 R9 D31 D40 A7 D21 1 0.12040 0.11608 0.10504 -0.09239 0.08739 RFO step: Lambda0=7.089142703D-05 Lambda=-1.16710737D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03115742 RMS(Int)= 0.00087098 Iteration 2 RMS(Cart)= 0.00103385 RMS(Int)= 0.00025376 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00025376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01414 0.00113 0.00000 0.00628 0.00628 4.02042 R2 5.50553 0.00450 0.00000 -0.01367 -0.01372 5.49180 R3 4.55176 -0.00027 0.00000 -0.00006 -0.00006 4.55169 R4 2.08460 -0.00742 0.00000 -0.00676 -0.00676 2.07784 R5 3.96940 -0.00137 0.00000 0.02911 0.02901 3.99840 R6 5.10511 0.00253 0.00000 0.03091 0.03094 5.13606 R7 2.07712 0.00214 0.00000 -0.00072 -0.00065 2.07647 R8 2.08007 -0.00031 0.00000 0.00092 0.00092 2.08099 R9 2.64450 -0.00210 0.00000 -0.00637 -0.00607 2.63843 R10 5.22473 -0.00001 0.00000 0.03519 0.03519 5.25991 R11 2.07965 0.00004 0.00000 0.00182 0.00182 2.08147 R12 2.08715 -0.00386 0.00000 -0.00561 -0.00547 2.08168 R13 3.49722 0.00109 0.00000 0.01562 0.01562 3.51284 R14 4.80326 -0.00019 0.00000 0.02399 0.02399 4.82725 R15 3.50259 0.00040 0.00000 -0.00197 -0.00194 3.50065 R16 4.68221 -0.00037 0.00000 -0.00035 -0.00030 4.68190 R17 8.10302 -0.00198 0.00000 -0.00229 -0.00247 8.10055 R18 5.88418 0.00913 0.00000 -0.01348 -0.01342 5.87076 R19 9.11774 -0.00118 0.00000 0.01401 0.01401 9.13175 A1 0.45925 0.00544 0.00000 0.00473 0.00481 0.46406 A2 0.47302 0.00073 0.00000 0.00106 0.00127 0.47428 A3 1.53911 0.00446 0.00000 0.00954 0.00996 1.54907 A4 0.81429 0.00463 0.00000 0.00097 0.00120 0.81549 A5 1.40368 0.00272 0.00000 -0.01165 -0.01125 1.39243 A6 1.99412 0.00543 0.00000 0.01866 0.01837 2.01249 A7 1.15270 0.00691 0.00000 0.00947 0.00923 1.16193 A8 0.88304 0.00793 0.00000 0.00762 0.00732 0.89036 A9 0.53007 -0.00066 0.00000 -0.00540 -0.00535 0.52472 A10 1.77489 -0.00007 0.00000 -0.00075 -0.00068 1.77420 A11 1.55834 -0.00237 0.00000 -0.01129 -0.01135 1.54699 A12 1.57793 0.00066 0.00000 -0.00933 -0.00913 1.56880 A13 0.40437 0.00208 0.00000 -0.00298 -0.00280 0.40156 A14 2.14909 0.00231 0.00000 0.00891 0.00884 2.15793 A15 1.76657 0.00107 0.00000 0.00382 0.00380 1.77037 A16 2.06928 -0.00135 0.00000 -0.00296 -0.00305 2.06623 A17 1.74694 0.00029 0.00000 0.01008 0.01020 1.75715 A18 2.06803 0.00288 0.00000 0.00992 0.00952 2.07755 A19 1.16906 0.00041 0.00000 -0.00528 -0.00525 1.16381 A20 0.44459 0.00195 0.00000 -0.00202 -0.00202 0.44258 A21 1.25492 -0.00013 0.00000 -0.03038 -0.03041 1.22451 A22 1.04896 0.00056 0.00000 0.00074 0.00068 1.04964 A23 0.55331 0.00041 0.00000 -0.00169 -0.00177 0.55154 A24 1.57987 0.00078 0.00000 0.00289 0.00283 1.58270 A25 1.11551 0.00056 0.00000 -0.00056 -0.00064 1.11488 A26 0.51362 0.00010 0.00000 0.00108 0.00113 0.51475 A27 1.05303 -0.00016 0.00000 -0.00364 -0.00356 1.04947 A28 0.57528 -0.00160 0.00000 -0.01236 -0.01189 0.56340 A29 0.43202 0.00730 0.00000 0.01972 0.01954 0.45155 A30 0.49792 0.00007 0.00000 -0.03280 -0.03269 0.46523 A31 1.00503 0.00557 0.00000 0.00894 0.00897 1.01400 A32 0.55674 0.00176 0.00000 0.01292 0.01225 0.56899 A33 0.74384 0.00290 0.00000 -0.01914 -0.01899 0.72485 A34 0.40612 0.01058 0.00000 0.00585 0.00581 0.41194 D1 3.08447 0.00049 0.00000 0.06805 0.06791 -3.13081 D2 -2.65702 -0.00234 0.00000 0.05630 0.05632 -2.60071 D3 -2.64935 -0.00020 0.00000 0.07573 0.07557 -2.57378 D4 -2.10766 -0.00303 0.00000 0.06398 0.06398 -2.04367 D5 1.24169 -0.00024 0.00000 0.02389 0.02378 1.26547 D6 1.78338 -0.00307 0.00000 0.01214 0.01219 1.79557 D7 -0.62566 0.00102 0.00000 0.00346 0.00345 -0.62222 D8 -2.30368 0.00351 0.00000 0.06414 0.06412 -2.23956 D9 -1.15859 -0.00395 0.00000 -0.00835 -0.00827 -1.16686 D10 -2.83661 -0.00147 0.00000 0.05233 0.05240 -2.78420 D11 -0.33030 -0.00083 0.00000 -0.06204 -0.06208 -0.39238 D12 -2.00831 0.00165 0.00000 -0.00136 -0.00141 -2.00973 D13 -2.04473 0.00020 0.00000 -0.01547 -0.01544 -2.06016 D14 -1.60333 0.00523 0.00000 -0.01692 -0.01731 -1.62064 D15 -2.17780 0.00084 0.00000 0.01311 0.01338 -2.16442 D16 3.06458 0.00283 0.00000 -0.00547 -0.00571 3.05887 D17 -1.20764 0.00125 0.00000 -0.01001 -0.01024 -1.21788 D18 2.15711 -0.00093 0.00000 -0.00027 -0.00016 2.15695 D19 -2.11510 -0.00251 0.00000 -0.00480 -0.00469 -2.11980 D20 0.36352 -0.00044 0.00000 -0.00878 -0.00868 0.35484 D21 2.43243 -0.00177 0.00000 0.03062 0.03061 2.46304 D22 2.54766 -0.00055 0.00000 -0.01590 -0.01585 2.53180 D23 2.30542 0.00087 0.00000 0.00694 0.00709 2.31251 D24 -1.90885 -0.00047 0.00000 0.04635 0.04638 -1.86247 D25 -1.79363 0.00076 0.00000 -0.00018 -0.00008 -1.79371 D26 -1.89691 -0.00240 0.00000 -0.00799 -0.00802 -1.90493 D27 -1.70127 -0.00274 0.00000 -0.01481 -0.01482 -1.71609 D28 2.17918 0.00321 0.00000 0.04448 0.04448 2.22366 D29 1.81908 0.00103 0.00000 0.05489 0.05493 1.87402 D30 -0.06833 0.00051 0.00000 0.04148 0.04143 -0.02690 D31 1.02921 -0.00117 0.00000 0.00175 0.00170 1.03092 D32 2.97365 0.00051 0.00000 -0.00709 -0.00703 2.96661 D33 1.07517 -0.00046 0.00000 -0.01697 -0.01693 1.05825 D34 -0.18794 0.00030 0.00000 0.01006 0.01051 -0.17743 D35 3.08337 0.00346 0.00000 -0.03666 -0.03591 3.04746 D36 -1.31387 -0.00570 0.00000 -0.06242 -0.06341 -1.37727 D37 0.00605 0.00066 0.00000 0.00406 0.00396 0.01001 D38 0.22154 0.00042 0.00000 0.00165 0.00155 0.22310 D39 -0.20338 0.00092 0.00000 0.01235 0.01225 -0.19113 D40 -0.04359 0.00073 0.00000 0.04183 0.04222 -0.00137 D41 0.02062 0.00308 0.00000 0.02119 0.02079 0.04141 D42 0.91062 0.00095 0.00000 -0.02383 -0.02364 0.88698 D43 0.08319 0.00059 0.00000 0.04284 0.04323 0.12642 D44 0.14739 0.00294 0.00000 0.02220 0.02180 0.16920 D45 1.03740 0.00081 0.00000 -0.02282 -0.02263 1.01477 D46 2.74792 0.00131 0.00000 0.05493 0.05529 2.80322 D47 2.81213 0.00366 0.00000 0.03429 0.03387 2.84599 D48 -2.58106 0.00153 0.00000 -0.01072 -0.01056 -2.59162 D49 2.31257 0.00052 0.00000 -0.04624 -0.04611 2.26646 D50 2.22911 -0.00100 0.00000 -0.01421 -0.01501 2.21410 D51 1.57755 0.00056 0.00000 -0.01810 -0.01715 1.56040 Item Value Threshold Converged? Maximum Force 0.010584 0.000450 NO RMS Force 0.002914 0.000300 NO Maximum Displacement 0.100840 0.001800 NO RMS Displacement 0.031171 0.001200 NO Predicted change in Energy=-5.822634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424495 -1.405174 0.531767 2 6 0 -1.425138 -0.735578 -0.278679 3 6 0 -1.469646 0.647167 -0.271825 4 6 0 0.329993 1.427527 0.521408 5 6 0 1.246557 0.740612 -0.251779 6 6 0 1.291752 -0.654848 -0.248315 7 1 0 -1.326034 1.207022 -1.206610 8 1 0 -1.227688 -1.276337 -1.216174 9 1 0 -1.963291 -1.309501 0.490680 10 1 0 0.349640 -2.491244 0.384251 11 1 0 0.187759 2.507103 0.374127 12 1 0 0.024863 1.053879 1.511333 13 1 0 1.844031 1.282029 -1.002190 14 1 0 1.899512 -1.171971 -1.007711 15 1 0 0.094510 -1.047423 1.517732 16 1 0 -2.050315 1.165736 0.503985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127516 0.000000 3 C 2.906138 1.383478 0.000000 4 C 2.834296 2.898215 2.115864 0.000000 5 C 2.427782 3.052510 2.717885 1.381941 0.000000 6 C 1.386957 2.718259 3.053051 2.419450 1.396196 7 H 3.593031 2.155127 1.099038 2.403558 2.783427 8 H 2.408652 1.100138 2.156434 3.571616 3.334671 9 H 2.390056 1.100413 2.157232 3.570913 3.880378 10 H 1.098596 2.582959 3.686443 3.921220 3.413779 11 H 3.922601 3.680023 2.573637 1.098820 2.152511 12 H 2.676975 2.916985 2.361911 1.101212 2.167772 13 H 3.404286 3.909178 3.452092 2.152865 1.101464 14 H 2.144773 3.431505 3.898977 3.399850 2.157720 15 H 1.099546 2.373535 2.919030 2.678338 2.766848 16 H 3.568618 2.149047 1.099077 2.394725 3.409000 6 7 8 9 10 6 C 0.000000 7 H 3.352267 0.000000 8 H 2.769580 2.485324 0.000000 9 H 3.401469 3.101577 1.858914 0.000000 10 H 2.158718 4.360721 2.554470 2.599518 0.000000 11 H 3.406489 2.545684 4.341309 4.382587 5.000978 12 H 2.760637 3.039011 3.799748 3.252700 3.734125 13 H 2.150542 3.177534 4.003308 4.841528 4.288707 14 H 1.101577 4.012893 3.135878 4.145521 2.465795 15 H 2.169429 3.810840 3.045463 2.314750 1.853237 16 H 3.879419 1.858070 3.098287 2.476802 4.375800 11 12 13 14 15 11 H 0.000000 12 H 1.852466 0.000000 13 H 2.477557 3.111144 0.000000 14 H 4.286625 3.848935 2.454633 0.000000 15 H 3.735128 2.102466 3.851905 3.106671 0.000000 16 H 2.612490 2.309465 4.177082 4.832312 3.244385 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 0.402337 -1.415243 0.512408 2 6 0 -1.450503 -0.706682 -0.256520 3 6 0 -1.466754 0.676665 -0.246575 4 6 0 0.365193 1.418807 0.508458 5 6 0 1.250580 0.714979 -0.285567 6 6 0 1.267484 -0.681114 -0.285230 7 1 0 -1.332165 1.235340 -1.183407 8 1 0 -1.284516 -1.249479 -1.198923 9 1 0 -1.983342 -1.271096 0.523499 10 1 0 0.302245 -2.499278 0.364890 11 1 0 0.241748 2.501333 0.365969 12 1 0 0.074140 1.049466 1.504221 13 1 0 1.842465 1.245654 -1.047985 14 1 0 1.847953 -1.208950 -1.058480 15 1 0 0.101211 -1.052825 1.505876 16 1 0 -2.019758 1.205365 0.542496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712957 3.8466697 2.4454105 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 142.1166974714 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998258 -0.000369 0.000434 0.058999 Ang= -6.77 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) = 0.111752041363 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 0.002565327 0.004642692 -0.003344596 2 6 0.001390916 -0.000330214 -0.000105702 3 6 -0.000284441 -0.001649917 -0.000159791 4 6 -0.000520708 0.000172630 0.000657079 5 6 0.000287022 -0.000777131 0.000244022 6 6 -0.004612913 -0.005567594 0.002440169 7 1 0.000422789 0.000214645 -0.000170032 8 1 -0.000119830 0.000268277 0.000387747 9 1 -0.000039131 0.000299243 -0.000225721 10 1 0.000239941 0.000230035 -0.000100280 11 1 -0.000070274 0.000081136 -0.000031170 12 1 0.000139652 0.000006035 -0.000150298 13 1 -0.000246601 0.000189866 -0.000387997 14 1 0.001167326 0.001133284 -0.000222383 15 1 -0.000130753 0.000031758 0.000594083 16 1 -0.000188324 0.001055255 0.000574870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005567594 RMS 0.001510501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640602 RMS 0.001202518 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13551 -0.00188 0.00330 0.00508 0.00890 Eigenvalues --- 0.01148 0.01356 0.01562 0.01793 0.01895 Eigenvalues --- 0.02258 0.03214 0.04013 0.04357 0.04937 Eigenvalues --- 0.05301 0.05458 0.06369 0.07254 0.07609 Eigenvalues --- 0.08209 0.08784 0.09824 0.12064 0.16765 Eigenvalues --- 0.18815 0.23369 0.25737 0.26552 0.29587 Eigenvalues --- 0.33318 0.34557 0.45998 0.68503 0.74651 Eigenvalues --- 0.93020 1.39354 1.98182 2.28949 2.48187 Eigenvalues --- 3.91080 7.62863 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60476 0.56924 0.24886 -0.16276 0.15163 R9 D31 D40 A7 D21 1 0.11986 0.11433 0.10706 -0.09280 0.09240 RFO step: Lambda0=6.868079612D-06 Lambda=-2.03881942D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06375831 RMS(Int)= 0.00249471 Iteration 2 RMS(Cart)= 0.00258085 RMS(Int)= 0.00074805 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00074805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02042 -0.00127 0.00000 -0.08115 -0.08115 3.93927 R2 5.49180 -0.00161 0.00000 -0.08988 -0.09056 5.40125 R3 4.55169 -0.00006 0.00000 0.01891 0.01891 4.57060 R4 2.07784 0.00282 0.00000 0.00726 0.00649 2.08433 R5 3.99840 0.00078 0.00000 0.04865 0.04907 4.04748 R6 5.13606 -0.00107 0.00000 0.09482 0.09500 5.23106 R7 2.07647 -0.00051 0.00000 0.00164 0.00166 2.07813 R8 2.08099 0.00008 0.00000 -0.00147 -0.00128 2.07971 R9 2.63843 0.00086 0.00000 0.00388 0.00442 2.64285 R10 5.25991 -0.00030 0.00000 0.13938 0.13938 5.39929 R11 2.08147 0.00035 0.00000 0.00341 0.00305 2.08451 R12 2.08168 0.00124 0.00000 0.00037 0.00068 2.08236 R13 3.51284 -0.00020 0.00000 -0.00154 -0.00154 3.51130 R14 4.82725 -0.00002 0.00000 0.09944 0.09944 4.92669 R15 3.50065 -0.00019 0.00000 -0.00171 -0.00172 3.49894 R16 4.68190 0.00040 0.00000 0.01414 0.01445 4.69636 R17 8.10055 0.00021 0.00000 -0.00042 -0.00093 8.09962 R18 5.87076 -0.00361 0.00000 0.02503 0.02562 5.89638 R19 9.13175 0.00084 0.00000 0.07386 0.07386 9.20561 A1 0.46406 -0.00079 0.00000 0.00901 0.01039 0.47445 A2 0.47428 -0.00051 0.00000 -0.00372 -0.00297 0.47132 A3 1.54907 -0.00132 0.00000 -0.00013 -0.00020 1.54886 A4 0.81549 -0.00104 0.00000 0.00744 0.00936 0.82485 A5 1.39243 -0.00104 0.00000 -0.05111 -0.05173 1.34069 A6 2.01249 -0.00183 0.00000 0.00673 0.00481 2.01730 A7 1.16193 -0.00295 0.00000 0.00216 0.00144 1.16337 A8 0.89036 -0.00327 0.00000 -0.00639 -0.00693 0.88343 A9 0.52472 0.00025 0.00000 -0.01286 -0.01273 0.51198 A10 1.77420 0.00013 0.00000 -0.00905 -0.00954 1.76466 A11 1.54699 0.00107 0.00000 -0.02288 -0.02237 1.52462 A12 1.56880 -0.00065 0.00000 -0.01573 -0.01510 1.55370 A13 0.40156 0.00017 0.00000 -0.00815 -0.00755 0.39401 A14 2.15793 -0.00092 0.00000 0.02721 0.02660 2.18452 A15 1.77037 -0.00045 0.00000 0.01686 0.01593 1.78630 A16 2.06623 0.00066 0.00000 0.00379 0.00368 2.06991 A17 1.75715 -0.00110 0.00000 0.03308 0.03352 1.79066 A18 2.07755 -0.00165 0.00000 -0.02407 -0.02430 2.05324 A19 1.16381 0.00032 0.00000 -0.02521 -0.02537 1.13844 A20 0.44258 -0.00119 0.00000 -0.00755 -0.00757 0.43501 A21 1.22451 0.00020 0.00000 -0.07275 -0.07257 1.15194 A22 1.04964 -0.00024 0.00000 -0.00631 -0.00649 1.04315 A23 0.55154 -0.00017 0.00000 -0.00155 -0.00259 0.54895 A24 1.58270 -0.00027 0.00000 -0.00772 -0.00781 1.57490 A25 1.11488 -0.00017 0.00000 -0.00250 -0.00348 1.11140 A26 0.51475 -0.00004 0.00000 -0.00632 -0.00549 0.50926 A27 1.04947 0.00007 0.00000 0.00078 0.00071 1.05018 A28 0.56340 0.00099 0.00000 0.00725 0.00795 0.57135 A29 0.45155 -0.00311 0.00000 -0.02075 -0.01899 0.43256 A30 0.46523 -0.00028 0.00000 -0.08474 -0.08554 0.37969 A31 1.01400 -0.00207 0.00000 -0.01036 -0.01048 1.00352 A32 0.56899 -0.00081 0.00000 0.00620 0.00771 0.57670 A33 0.72485 -0.00101 0.00000 -0.06619 -0.06666 0.65819 A34 0.41194 -0.00464 0.00000 0.00812 0.00782 0.41975 D1 -3.13081 0.00023 0.00000 0.15136 0.15139 -2.97942 D2 -2.60071 0.00141 0.00000 0.12828 0.12836 -2.47234 D3 -2.57378 0.00010 0.00000 0.13749 0.13736 -2.43641 D4 -2.04367 0.00127 0.00000 0.11441 0.11434 -1.92933 D5 1.26547 0.00048 0.00000 0.04882 0.04854 1.31401 D6 1.79557 0.00166 0.00000 0.02574 0.02551 1.82108 D7 -0.62222 0.00016 0.00000 -0.00752 -0.00746 -0.62967 D8 -2.23956 -0.00027 0.00000 0.10890 0.10901 -2.13055 D9 -1.16686 0.00064 0.00000 -0.00933 -0.00954 -1.17640 D10 -2.78420 0.00021 0.00000 0.10709 0.10693 -2.67727 D11 -0.39238 0.00006 0.00000 -0.11872 -0.11864 -0.51102 D12 -2.00973 -0.00037 0.00000 -0.00230 -0.00217 -2.01190 D13 -2.06016 -0.00102 0.00000 -0.04503 -0.04364 -2.10380 D14 -1.62064 -0.00171 0.00000 -0.05233 -0.05253 -1.67317 D15 -2.16442 -0.00087 0.00000 0.00546 0.00683 -2.15759 D16 3.05887 -0.00095 0.00000 -0.01173 -0.01269 3.04617 D17 -1.21788 -0.00055 0.00000 -0.01900 -0.01966 -1.23754 D18 2.15695 0.00041 0.00000 0.01652 0.01638 2.17332 D19 -2.11980 0.00081 0.00000 0.00925 0.00941 -2.11039 D20 0.35484 0.00050 0.00000 -0.01289 -0.01306 0.34178 D21 2.46304 0.00072 0.00000 0.09091 0.09080 2.55384 D22 2.53180 0.00040 0.00000 -0.00825 -0.00840 2.52340 D23 2.31251 -0.00023 0.00000 0.02693 0.02729 2.33980 D24 -1.86247 -0.00001 0.00000 0.13074 0.13116 -1.73132 D25 -1.79371 -0.00033 0.00000 0.03158 0.03195 -1.76176 D26 -1.90493 0.00100 0.00000 -0.04070 -0.04027 -1.94519 D27 -1.71609 0.00118 0.00000 -0.04998 -0.04958 -1.76567 D28 2.22366 -0.00106 0.00000 0.11666 0.11525 2.33891 D29 1.87402 -0.00113 0.00000 0.14497 0.14453 2.01855 D30 -0.02690 0.00022 0.00000 0.09281 0.09174 0.06484 D31 1.03092 0.00060 0.00000 -0.02152 -0.02213 1.00878 D32 2.96661 -0.00051 0.00000 -0.01837 -0.01851 2.94811 D33 1.05825 0.00048 0.00000 -0.06124 -0.06144 0.99681 D34 -0.17743 -0.00011 0.00000 0.02994 0.03000 -0.14743 D35 3.04746 -0.00247 0.00000 -0.10638 -0.10710 2.94036 D36 -1.37727 0.00309 0.00000 -0.05224 -0.05258 -1.42985 D37 0.01001 -0.00028 0.00000 0.01417 0.01399 0.02400 D38 0.22310 -0.00013 0.00000 0.01948 0.01933 0.24243 D39 -0.19113 -0.00044 0.00000 0.02230 0.02285 -0.16828 D40 -0.00137 0.00013 0.00000 0.11326 0.11172 0.11035 D41 0.04141 -0.00129 0.00000 0.04182 0.04221 0.08362 D42 0.88698 -0.00052 0.00000 -0.06703 -0.06685 0.82013 D43 0.12642 0.00022 0.00000 0.12505 0.12363 0.25004 D44 0.16920 -0.00121 0.00000 0.05361 0.05412 0.22331 D45 1.01477 -0.00043 0.00000 -0.05523 -0.05494 0.95983 D46 2.80322 -0.00018 0.00000 0.12762 0.12675 2.92997 D47 2.84599 -0.00160 0.00000 0.05617 0.05724 2.90324 D48 -2.59162 -0.00083 0.00000 -0.05267 -0.05182 -2.64344 D49 2.26646 -0.00041 0.00000 -0.11178 -0.11498 2.15148 D50 2.21410 0.00092 0.00000 -0.02715 -0.02813 2.18597 D51 1.56040 0.00049 0.00000 -0.01791 -0.01639 1.54400 Item Value Threshold Converged? Maximum Force 0.004641 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.256043 0.001800 NO RMS Displacement 0.064581 0.001200 NO Predicted change in Energy=-7.537109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393482 -1.374123 0.538792 2 6 0 -1.400825 -0.750148 -0.319435 3 6 0 -1.504935 0.625626 -0.213813 4 6 0 0.350828 1.436646 0.483210 5 6 0 1.261035 0.719290 -0.271567 6 6 0 1.285168 -0.678615 -0.237216 7 1 0 -1.415270 1.263707 -1.110912 8 1 0 -1.174972 -1.207039 -1.294765 9 1 0 -1.954165 -1.390361 0.382074 10 1 0 0.314834 -2.466393 0.434812 11 1 0 0.195643 2.509630 0.298915 12 1 0 0.062048 1.098167 1.489794 13 1 0 1.863262 1.239135 -1.035675 14 1 0 1.957911 -1.195751 -0.940245 15 1 0 0.035218 -0.989705 1.508554 16 1 0 -2.038264 1.098934 0.639477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.084571 0.000000 3 C 2.858216 1.383745 0.000000 4 C 2.811643 2.914549 2.141833 0.000000 5 C 2.406597 3.040895 2.768158 1.383028 0.000000 6 C 1.371504 2.688203 3.079978 2.422052 1.398536 7 H 3.598786 2.163852 1.104525 2.385421 2.857184 8 H 2.418656 1.100467 2.153136 3.532468 3.269833 9 H 2.352928 1.099169 2.149673 3.648999 3.900691 10 H 1.100023 2.541234 3.645937 3.903505 3.397476 11 H 3.896180 3.682013 2.589271 1.099700 2.160053 12 H 2.669545 2.971460 2.362415 1.100533 2.164142 13 H 3.386491 3.889025 3.520881 2.152552 1.103077 14 H 2.160279 3.444572 3.979500 3.396830 2.144796 15 H 1.102982 2.336910 2.819204 2.652945 2.755381 16 H 3.469804 2.178290 1.112009 2.417897 3.443763 6 7 8 9 10 6 C 0.000000 7 H 3.439233 0.000000 8 H 2.729455 2.489203 0.000000 9 H 3.373926 3.092490 1.858100 0.000000 10 H 2.142269 4.392741 2.607092 2.511769 0.000000 11 H 3.411658 2.476889 4.269898 4.454046 4.979305 12 H 2.763247 2.995587 3.820727 3.388942 3.725986 13 H 2.156270 3.279488 3.909189 4.847372 4.276786 14 H 1.101936 4.178087 3.152898 4.134095 2.490987 15 H 2.169531 3.747450 3.061109 2.321019 1.847083 16 H 3.869557 1.865244 3.131146 2.503981 4.276741 11 12 13 14 15 11 H 0.000000 12 H 1.851558 0.000000 13 H 2.485205 3.105196 0.000000 14 H 4.286135 3.842062 2.438593 0.000000 15 H 3.705982 2.088128 3.844812 3.120228 0.000000 16 H 2.663904 2.265910 4.248258 4.871398 3.068718 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 0.293839 -1.394532 0.532702 2 6 0 -1.459878 -0.640619 -0.304872 3 6 0 -1.459971 0.739319 -0.202300 4 6 0 0.459743 1.411483 0.468773 5 6 0 1.304336 0.626687 -0.295114 6 6 0 1.224822 -0.769057 -0.256649 7 1 0 -1.334540 1.366963 -1.102468 8 1 0 -1.281121 -1.115217 -1.281514 9 1 0 -2.050318 -1.236306 0.405558 10 1 0 0.132813 -2.478144 0.433173 11 1 0 0.382488 2.492631 0.283052 12 1 0 0.159456 1.097674 1.479972 13 1 0 1.933768 1.098562 -1.068372 14 1 0 1.848188 -1.336396 -0.966440 15 1 0 -0.022414 -0.982360 1.505670 16 1 0 -1.945663 1.252907 0.656126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254028 3.8342107 2.4472672 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 142.2160287767 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.004590 0.003080 0.027782 Ang= 3.25 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) = 0.112720473250 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.009524191 -0.011028339 0.006951457 2 6 -0.002419311 0.002551954 0.000178405 3 6 0.001628676 0.007267050 0.001674979 4 6 -0.000443180 -0.000353457 0.000124763 5 6 -0.002326159 0.002575306 -0.001335634 6 6 0.011858390 0.011491996 -0.004361216 7 1 -0.000274753 -0.002597557 0.002455575 8 1 -0.000323327 0.000096550 0.000265742 9 1 -0.000494376 -0.001244590 0.000875363 10 1 0.000250409 -0.000553946 0.000099477 11 1 0.000933058 -0.000811586 -0.000081308 12 1 -0.000261924 -0.000076167 0.000235437 13 1 -0.000532090 -0.000674988 0.000433958 14 1 -0.002317176 -0.001686396 -0.000604047 15 1 0.001591269 0.000455242 -0.000342117 16 1 0.002654686 -0.005411074 -0.006570832 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858390 RMS 0.003944143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012758322 RMS 0.003671093 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13637 0.00283 0.00301 0.00506 0.00938 Eigenvalues --- 0.01148 0.01344 0.01541 0.01841 0.01895 Eigenvalues --- 0.02250 0.03262 0.04013 0.04363 0.04923 Eigenvalues --- 0.05303 0.05501 0.06351 0.07257 0.07652 Eigenvalues --- 0.08205 0.08792 0.09830 0.12081 0.16777 Eigenvalues --- 0.18855 0.23413 0.25742 0.26586 0.29599 Eigenvalues --- 0.33350 0.34613 0.46032 0.69109 0.74898 Eigenvalues --- 0.92979 1.41635 1.99015 2.28183 2.46821 Eigenvalues --- 3.85659 7.57548 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 -0.61080 -0.56347 -0.23098 -0.16247 0.15691 D31 R9 D40 A7 D21 1 -0.11958 -0.11886 -0.09366 0.09141 -0.08960 RFO step: Lambda0=1.168596824D-04 Lambda=-1.93212366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04545182 RMS(Int)= 0.00114976 Iteration 2 RMS(Cart)= 0.00131924 RMS(Int)= 0.00032325 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00032325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93927 0.00277 0.00000 0.05671 0.05671 3.99598 R2 5.40125 0.00389 0.00000 0.06175 0.06159 5.46284 R3 4.57060 -0.00069 0.00000 -0.01203 -0.01203 4.55857 R4 2.08433 -0.00938 0.00000 -0.00346 -0.00388 2.08046 R5 4.04748 -0.00477 0.00000 -0.02946 -0.02923 4.01824 R6 5.23106 0.00334 0.00000 -0.07318 -0.07335 5.15771 R7 2.07813 0.00104 0.00000 -0.00173 -0.00162 2.07651 R8 2.07971 -0.00098 0.00000 0.00052 0.00056 2.08027 R9 2.64285 -0.00100 0.00000 -0.00232 -0.00191 2.64093 R10 5.39929 -0.00096 0.00000 -0.11463 -0.11463 5.28467 R11 2.08451 -0.00089 0.00000 -0.00202 -0.00217 2.08234 R12 2.08236 -0.00220 0.00000 -0.00079 -0.00076 2.08160 R13 3.51130 0.00112 0.00000 0.00209 0.00209 3.51339 R14 4.92669 0.00048 0.00000 -0.05326 -0.05326 4.87343 R15 3.49894 0.00103 0.00000 0.00164 0.00168 3.50061 R16 4.69636 -0.00187 0.00000 -0.01337 -0.01314 4.68321 R17 8.09962 0.00036 0.00000 -0.00179 -0.00215 8.09747 R18 5.89638 0.01180 0.00000 -0.01578 -0.01538 5.88100 R19 9.20561 -0.00686 0.00000 -0.04356 -0.04356 9.16205 A1 0.47445 -0.00043 0.00000 -0.00827 -0.00774 0.46671 A2 0.47132 -0.00006 0.00000 0.00128 0.00153 0.47285 A3 1.54886 0.00199 0.00000 0.00080 0.00082 1.54968 A4 0.82485 -0.00026 0.00000 -0.00903 -0.00832 0.81654 A5 1.34069 0.00202 0.00000 0.03570 0.03544 1.37613 A6 2.01730 0.00189 0.00000 -0.00132 -0.00204 2.01526 A7 1.16337 0.00672 0.00000 0.00005 -0.00044 1.16293 A8 0.88343 0.00691 0.00000 0.00595 0.00559 0.88902 A9 0.51198 -0.00067 0.00000 0.01009 0.01010 0.52209 A10 1.76466 -0.00102 0.00000 0.00720 0.00706 1.77173 A11 1.52462 -0.00396 0.00000 0.01549 0.01564 1.54026 A12 1.55370 0.00443 0.00000 0.01144 0.01168 1.56539 A13 0.39401 -0.00552 0.00000 0.00543 0.00575 0.39976 A14 2.18452 0.00167 0.00000 -0.02480 -0.02507 2.15946 A15 1.78630 0.00031 0.00000 -0.00893 -0.00944 1.77685 A16 2.06991 -0.00341 0.00000 -0.00270 -0.00266 2.06726 A17 1.79066 0.00716 0.00000 -0.03088 -0.03074 1.75992 A18 2.05324 0.00275 0.00000 0.01089 0.01045 2.06369 A19 1.13844 0.00020 0.00000 0.01770 0.01764 1.15608 A20 0.43501 0.00183 0.00000 0.00401 0.00400 0.43901 A21 1.15194 -0.00005 0.00000 0.04856 0.04862 1.20056 A22 1.04315 0.00108 0.00000 0.00490 0.00478 1.04794 A23 0.54895 0.00216 0.00000 0.00301 0.00272 0.55167 A24 1.57490 0.00065 0.00000 0.00674 0.00661 1.58150 A25 1.11140 0.00141 0.00000 0.00281 0.00253 1.11393 A26 0.50926 -0.00123 0.00000 0.00103 0.00119 0.51045 A27 1.05018 0.00026 0.00000 0.00067 0.00054 1.05072 A28 0.57135 -0.00023 0.00000 -0.00250 -0.00226 0.56909 A29 0.43256 0.00417 0.00000 0.00844 0.00855 0.44111 A30 0.37969 0.00452 0.00000 0.05218 0.05188 0.43158 A31 1.00352 0.00403 0.00000 0.00679 0.00668 1.01020 A32 0.57670 0.00399 0.00000 -0.00600 -0.00573 0.57097 A33 0.65819 0.00360 0.00000 0.04638 0.04643 0.70462 A34 0.41975 0.01276 0.00000 0.00110 0.00098 0.42073 D1 -2.97942 -0.00090 0.00000 -0.10594 -0.10592 -3.08534 D2 -2.47234 -0.00392 0.00000 -0.08814 -0.08814 -2.56048 D3 -2.43641 -0.00109 0.00000 -0.09428 -0.09428 -2.53070 D4 -1.92933 -0.00411 0.00000 -0.07649 -0.07651 -2.00584 D5 1.31401 -0.00178 0.00000 -0.03739 -0.03758 1.27642 D6 1.82108 -0.00480 0.00000 -0.01959 -0.01981 1.80128 D7 -0.62967 -0.00173 0.00000 0.00541 0.00542 -0.62426 D8 -2.13055 -0.00061 0.00000 -0.07195 -0.07192 -2.20247 D9 -1.17640 -0.00110 0.00000 0.00499 0.00493 -1.17146 D10 -2.67727 0.00002 0.00000 -0.07237 -0.07240 -2.74968 D11 -0.51102 -0.00079 0.00000 0.07510 0.07512 -0.43591 D12 -2.01190 0.00032 0.00000 -0.00226 -0.00222 -2.01412 D13 -2.10380 0.00424 0.00000 0.02759 0.02810 -2.07570 D14 -1.67317 0.00366 0.00000 0.03421 0.03386 -1.63931 D15 -2.15759 0.00383 0.00000 -0.00402 -0.00351 -2.16109 D16 3.04617 0.00043 0.00000 0.00957 0.00905 3.05522 D17 -1.23754 0.00051 0.00000 0.01528 0.01490 -1.22264 D18 2.17332 -0.00126 0.00000 -0.01304 -0.01306 2.16026 D19 -2.11039 -0.00118 0.00000 -0.00733 -0.00721 -2.11760 D20 0.34178 -0.00116 0.00000 0.00895 0.00876 0.35054 D21 2.55384 -0.00349 0.00000 -0.06374 -0.06383 2.49001 D22 2.52340 -0.00109 0.00000 0.00339 0.00336 2.52675 D23 2.33980 0.00180 0.00000 -0.02204 -0.02187 2.31793 D24 -1.73132 -0.00053 0.00000 -0.09473 -0.09447 -1.82578 D25 -1.76176 0.00187 0.00000 -0.02759 -0.02728 -1.78904 D26 -1.94519 -0.00314 0.00000 0.03583 0.03601 -1.90918 D27 -1.76567 -0.00461 0.00000 0.03020 0.03031 -1.73536 D28 2.33891 0.00314 0.00000 -0.06513 -0.06564 2.27327 D29 2.01855 0.00694 0.00000 -0.08682 -0.08692 1.93163 D30 0.06484 -0.00050 0.00000 -0.04167 -0.04208 0.02277 D31 1.00878 -0.00326 0.00000 0.02028 0.01999 1.02877 D32 2.94811 0.00149 0.00000 0.01351 0.01359 2.96169 D33 0.99681 -0.00218 0.00000 0.04660 0.04652 1.04333 D34 -0.14743 0.00093 0.00000 -0.00893 -0.00875 -0.15618 D35 2.94036 0.00683 0.00000 0.05024 0.05035 2.99071 D36 -1.42985 -0.00690 0.00000 0.04858 0.04784 -1.38201 D37 0.02400 0.00035 0.00000 -0.01143 -0.01158 0.01242 D38 0.24243 -0.00070 0.00000 -0.01913 -0.01927 0.22315 D39 -0.16828 0.00081 0.00000 -0.00600 -0.00590 -0.17419 D40 0.11035 -0.00058 0.00000 -0.05962 -0.06006 0.05029 D41 0.08362 0.00218 0.00000 -0.03061 -0.03065 0.05296 D42 0.82013 0.00589 0.00000 0.04599 0.04614 0.86627 D43 0.25004 -0.00090 0.00000 -0.06532 -0.06568 0.18436 D44 0.22331 0.00185 0.00000 -0.03631 -0.03628 0.18703 D45 0.95983 0.00556 0.00000 0.04029 0.04051 1.00034 D46 2.92997 0.00117 0.00000 -0.04961 -0.04980 2.88017 D47 2.90324 0.00393 0.00000 -0.02060 -0.02040 2.88284 D48 -2.64344 0.00764 0.00000 0.05600 0.05640 -2.58704 D49 2.15148 0.00098 0.00000 0.05675 0.05556 2.20704 D50 2.18597 -0.00290 0.00000 0.01855 0.01770 2.20367 D51 1.54400 -0.00707 0.00000 0.00714 0.00838 1.55238 Item Value Threshold Converged? Maximum Force 0.012758 0.000450 NO RMS Force 0.003671 0.000300 NO Maximum Displacement 0.190033 0.001800 NO RMS Displacement 0.045164 0.001200 NO Predicted change in Energy=-1.060268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413332 -1.397071 0.533505 2 6 0 -1.419532 -0.739678 -0.291054 3 6 0 -1.480370 0.640496 -0.253259 4 6 0 0.338896 1.430629 0.513150 5 6 0 1.247401 0.732884 -0.259934 6 6 0 1.287182 -0.664006 -0.246347 7 1 0 -1.348942 1.222467 -1.176375 8 1 0 -1.213125 -1.250734 -1.241987 9 1 0 -1.964056 -1.336470 0.456659 10 1 0 0.341060 -2.485941 0.404082 11 1 0 0.193533 2.508356 0.355572 12 1 0 0.039059 1.065960 1.507606 13 1 0 1.839630 1.267462 -1.020025 14 1 0 1.927186 -1.174410 -0.983410 15 1 0 0.077264 -1.028328 1.514899 16 1 0 -2.047518 1.147384 0.538916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114581 0.000000 3 C 2.890810 1.382030 0.000000 4 C 2.828752 2.906724 2.126363 0.000000 5 C 2.421141 3.046627 2.729343 1.381986 0.000000 6 C 1.381727 2.708141 3.059594 2.421482 1.397522 7 H 3.590443 2.153785 1.099139 2.397211 2.796525 8 H 2.412291 1.099116 2.150756 3.560755 3.309585 9 H 2.379401 1.100791 2.155534 3.600502 3.887053 10 H 1.098914 2.575332 3.677541 3.918088 3.409282 11 H 3.915652 3.683725 2.580994 1.098844 2.154480 12 H 2.674971 2.936493 2.364387 1.100831 2.166847 13 H 3.398164 3.896428 3.464595 2.151616 1.101929 14 H 2.154615 3.445123 3.929178 3.398321 2.150186 15 H 1.100930 2.363300 2.887487 2.668037 2.760637 16 H 3.539783 2.155045 1.098241 2.403303 3.415620 6 7 8 9 10 6 C 0.000000 7 H 3.372371 0.000000 8 H 2.754466 2.477796 0.000000 9 H 3.393667 3.097309 1.859206 0.000000 10 H 2.153521 4.371068 2.578908 2.576355 0.000000 11 H 3.409143 2.525787 4.319912 4.409999 4.996711 12 H 2.761692 3.025689 3.807268 3.299792 3.731617 13 H 2.152753 3.192720 3.963570 4.840360 4.285070 14 H 1.101535 4.063899 3.151863 4.152328 2.482144 15 H 2.167630 3.787228 3.052047 2.319873 1.851523 16 H 3.875306 1.853609 3.101418 2.486617 4.350234 11 12 13 14 15 11 H 0.000000 12 H 1.852445 0.000000 13 H 2.478249 3.109916 0.000000 14 H 4.284996 3.845704 2.443716 0.000000 15 H 3.723667 2.094649 3.847392 3.112089 0.000000 16 H 2.628340 2.301911 4.189826 4.848348 3.193896 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 0.361810 -1.412129 0.518583 2 6 0 -1.457828 -0.679215 -0.270854 3 6 0 -1.460967 0.702269 -0.232140 4 6 0 0.403663 1.416247 0.499167 5 6 0 1.267666 0.682113 -0.291045 6 6 0 1.250065 -0.715237 -0.277980 7 1 0 -1.323339 1.278896 -1.157704 8 1 0 -1.290901 -1.197761 -1.225475 9 1 0 -2.012092 -1.253509 0.487249 10 1 0 0.242236 -2.497013 0.390756 11 1 0 0.299877 2.499148 0.344214 12 1 0 0.108125 1.063638 1.499243 13 1 0 1.866784 1.192287 -1.062426 14 1 0 1.854258 -1.251141 -1.027070 15 1 0 0.060072 -1.030448 1.506167 16 1 0 -1.991471 1.231622 0.570658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847036 3.8452647 2.4470020 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 142.1603052168 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.003260 -0.002422 -0.016874 Ang= -1.99 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) = 0.111733383994 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000142569 -0.000327914 0.000034669 2 6 -0.000525474 -0.000458331 0.000530910 3 6 0.000652211 0.000479396 -0.001179215 4 6 -0.000015950 -0.000348950 0.000145603 5 6 -0.000930749 0.000677436 0.000241998 6 6 0.001148743 0.000526796 0.000706373 7 1 0.000463001 0.000148465 -0.000447730 8 1 0.000069582 -0.000566353 -0.000183707 9 1 0.000191505 0.000147195 -0.000166916 10 1 0.000005599 0.000013421 -0.000216582 11 1 0.000155984 -0.000079873 -0.000037505 12 1 -0.000013034 0.000005799 -0.000000498 13 1 -0.000106891 -0.000124933 -0.000066087 14 1 -0.000692897 -0.000457536 -0.000486008 15 1 0.000033717 0.000079506 0.000028150 16 1 -0.000577915 0.000285875 0.001096545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179215 RMS 0.000458967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141476 RMS 0.000420661 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13677 0.00193 0.00340 0.00608 0.00913 Eigenvalues --- 0.01165 0.01345 0.01509 0.01803 0.01923 Eigenvalues --- 0.02277 0.03196 0.04078 0.04370 0.04924 Eigenvalues --- 0.05301 0.05493 0.06370 0.07263 0.07616 Eigenvalues --- 0.08209 0.08783 0.09867 0.12074 0.16789 Eigenvalues --- 0.18846 0.23470 0.25747 0.26582 0.29596 Eigenvalues --- 0.33363 0.34633 0.46049 0.68925 0.74799 Eigenvalues --- 0.93018 1.41464 1.99824 2.28923 2.48089 Eigenvalues --- 3.90084 7.61782 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.60551 0.56828 0.23515 -0.15871 0.15808 R9 D31 D40 A7 D21 1 0.11967 0.11958 0.09463 -0.09260 0.08784 RFO step: Lambda0=2.733645981D-07 Lambda=-2.55546240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02801539 RMS(Int)= 0.00062088 Iteration 2 RMS(Cart)= 0.00063879 RMS(Int)= 0.00018279 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99598 0.00011 0.00000 -0.00877 -0.00877 3.98721 R2 5.46284 0.00048 0.00000 -0.00217 -0.00234 5.46050 R3 4.55857 0.00021 0.00000 -0.03458 -0.03458 4.52399 R4 2.08046 0.00052 0.00000 0.00089 0.00087 2.08133 R5 4.01824 0.00035 0.00000 -0.01212 -0.01195 4.00630 R6 5.15771 -0.00061 0.00000 -0.04717 -0.04717 5.11054 R7 2.07651 -0.00003 0.00000 -0.00001 0.00003 2.07654 R8 2.08027 0.00019 0.00000 -0.00103 -0.00099 2.07928 R9 2.64093 0.00015 0.00000 -0.00031 -0.00011 2.64083 R10 5.28467 -0.00026 0.00000 -0.08359 -0.08359 5.20108 R11 2.08234 -0.00002 0.00000 0.00030 0.00013 2.08247 R12 2.08160 -0.00007 0.00000 0.00157 0.00184 2.08344 R13 3.51339 -0.00024 0.00000 -0.00463 -0.00463 3.50876 R14 4.87343 -0.00014 0.00000 -0.09824 -0.09824 4.77519 R15 3.50061 -0.00017 0.00000 -0.00059 -0.00060 3.50002 R16 4.68321 0.00001 0.00000 -0.00340 -0.00321 4.68001 R17 8.09747 -0.00033 0.00000 0.00295 0.00277 8.10024 R18 5.88100 -0.00037 0.00000 -0.00258 -0.00258 5.87842 R19 9.16205 0.00095 0.00000 -0.06354 -0.06354 9.09851 A1 0.46671 0.00078 0.00000 0.00126 0.00148 0.46819 A2 0.47285 0.00064 0.00000 0.00489 0.00508 0.47793 A3 1.54968 0.00044 0.00000 0.01059 0.01051 1.56019 A4 0.81654 0.00107 0.00000 0.00639 0.00672 0.82325 A5 1.37613 0.00030 0.00000 0.02807 0.02803 1.40416 A6 2.01526 0.00109 0.00000 0.01113 0.01058 2.02583 A7 1.16293 -0.00001 0.00000 -0.00231 -0.00248 1.16045 A8 0.88902 0.00016 0.00000 0.00239 0.00238 0.89140 A9 0.52209 -0.00002 0.00000 0.00696 0.00695 0.52904 A10 1.77173 -0.00013 0.00000 0.00308 0.00297 1.77469 A11 1.54026 0.00047 0.00000 0.01782 0.01795 1.55821 A12 1.56539 -0.00026 0.00000 -0.00038 -0.00032 1.56507 A13 0.39976 0.00090 0.00000 0.00640 0.00642 0.40618 A14 2.15946 -0.00019 0.00000 -0.02268 -0.02281 2.13664 A15 1.77685 0.00030 0.00000 -0.00990 -0.01019 1.76666 A16 2.06726 0.00024 0.00000 -0.00242 -0.00269 2.06456 A17 1.75992 -0.00109 0.00000 -0.02878 -0.02882 1.73110 A18 2.06369 -0.00006 0.00000 0.01293 0.01306 2.07676 A19 1.15608 -0.00029 0.00000 0.01301 0.01289 1.16897 A20 0.43901 0.00034 0.00000 0.00842 0.00839 0.44740 A21 1.20056 -0.00008 0.00000 0.03251 0.03264 1.23319 A22 1.04794 -0.00018 0.00000 0.00278 0.00275 1.05069 A23 0.55167 -0.00035 0.00000 0.00098 0.00082 0.55249 A24 1.58150 -0.00003 0.00000 0.00400 0.00399 1.58550 A25 1.11393 -0.00018 0.00000 0.00212 0.00193 1.11586 A26 0.51045 0.00018 0.00000 0.00371 0.00390 0.51435 A27 1.05072 -0.00013 0.00000 -0.00105 -0.00119 1.04953 A28 0.56909 -0.00012 0.00000 -0.00484 -0.00451 0.56458 A29 0.44111 0.00025 0.00000 0.00371 0.00440 0.44551 A30 0.43158 -0.00062 0.00000 0.04462 0.04446 0.47604 A31 1.01020 0.00013 0.00000 -0.00126 -0.00136 1.00883 A32 0.57097 -0.00012 0.00000 -0.00261 -0.00201 0.56895 A33 0.70462 -0.00044 0.00000 0.02404 0.02382 0.72844 A34 0.42073 -0.00010 0.00000 -0.01286 -0.01280 0.40794 D1 -3.08534 -0.00048 0.00000 -0.06185 -0.06179 3.13606 D2 -2.56048 -0.00042 0.00000 -0.04883 -0.04877 -2.60925 D3 -2.53070 -0.00009 0.00000 -0.06155 -0.06141 -2.59211 D4 -2.00584 -0.00002 0.00000 -0.04853 -0.04839 -2.05423 D5 1.27642 -0.00016 0.00000 -0.02487 -0.02505 1.25137 D6 1.80128 -0.00009 0.00000 -0.01185 -0.01203 1.78925 D7 -0.62426 0.00040 0.00000 0.00290 0.00293 -0.62133 D8 -2.20247 0.00012 0.00000 -0.04343 -0.04337 -2.24584 D9 -1.17146 -0.00018 0.00000 0.00691 0.00676 -1.16470 D10 -2.74968 -0.00045 0.00000 -0.03943 -0.03954 -2.78922 D11 -0.43591 0.00027 0.00000 0.05900 0.05907 -0.37684 D12 -2.01412 -0.00001 0.00000 0.01267 0.01277 -2.00135 D13 -2.07570 -0.00040 0.00000 0.00722 0.00749 -2.06821 D14 -1.63931 0.00037 0.00000 0.01459 0.01476 -1.62455 D15 -2.16109 -0.00045 0.00000 -0.01877 -0.01869 -2.17978 D16 3.05522 0.00042 0.00000 0.00550 0.00535 3.06057 D17 -1.22264 0.00023 0.00000 0.00970 0.00964 -1.21300 D18 2.16026 0.00007 0.00000 -0.00988 -0.00998 2.15028 D19 -2.11760 -0.00011 0.00000 -0.00568 -0.00569 -2.12329 D20 0.35054 -0.00010 0.00000 0.01096 0.01105 0.36158 D21 2.49001 0.00016 0.00000 -0.02724 -0.02722 2.46279 D22 2.52675 -0.00009 0.00000 -0.00279 -0.00260 2.52415 D23 2.31793 -0.00045 0.00000 -0.01148 -0.01138 2.30655 D24 -1.82578 -0.00019 0.00000 -0.04968 -0.04964 -1.87542 D25 -1.78904 -0.00044 0.00000 -0.02523 -0.02503 -1.81407 D26 -1.90918 0.00034 0.00000 0.03015 0.03024 -1.87895 D27 -1.73536 0.00047 0.00000 0.04205 0.04213 -1.69323 D28 2.27327 -0.00040 0.00000 -0.06755 -0.06775 2.20552 D29 1.93163 -0.00113 0.00000 -0.08088 -0.08097 1.85066 D30 0.02277 -0.00010 0.00000 -0.03866 -0.03880 -0.01603 D31 1.02877 0.00036 0.00000 0.01703 0.01674 1.04551 D32 2.96169 0.00004 0.00000 -0.00462 -0.00469 2.95700 D33 1.04333 0.00029 0.00000 0.02686 0.02672 1.07005 D34 -0.15618 -0.00003 0.00000 -0.02441 -0.02445 -0.18063 D35 2.99071 0.00009 0.00000 0.06645 0.06629 3.05700 D36 -1.38201 -0.00048 0.00000 0.01311 0.01336 -1.36865 D37 0.01242 0.00002 0.00000 -0.01042 -0.01044 0.00198 D38 0.22315 0.00011 0.00000 -0.01487 -0.01487 0.20828 D39 -0.17419 0.00004 0.00000 -0.02225 -0.02211 -0.19630 D40 0.05029 0.00003 0.00000 -0.05400 -0.05430 -0.00401 D41 0.05296 0.00010 0.00000 -0.00818 -0.00812 0.04484 D42 0.86627 -0.00103 0.00000 0.03900 0.03897 0.90523 D43 0.18436 0.00004 0.00000 -0.06632 -0.06659 0.11777 D44 0.18703 0.00010 0.00000 -0.02050 -0.02041 0.16662 D45 1.00034 -0.00103 0.00000 0.02668 0.02668 1.02702 D46 2.88017 -0.00008 0.00000 -0.07421 -0.07434 2.80583 D47 2.88284 -0.00002 0.00000 -0.02839 -0.02816 2.85468 D48 -2.58704 -0.00114 0.00000 0.01879 0.01893 -2.56811 D49 2.20704 0.00032 0.00000 0.06640 0.06586 2.27290 D50 2.20367 0.00024 0.00000 0.00862 0.00856 2.21223 D51 1.55238 0.00081 0.00000 -0.00074 -0.00067 1.55171 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.102697 0.001800 NO RMS Displacement 0.027830 0.001200 NO Predicted change in Energy=-1.405302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420311 -1.393790 0.531074 2 6 0 -1.416341 -0.742589 -0.277941 3 6 0 -1.461772 0.642308 -0.282365 4 6 0 0.330677 1.425524 0.535116 5 6 0 1.240551 0.742201 -0.248616 6 6 0 1.284213 -0.654579 -0.251625 7 1 0 -1.294597 1.200938 -1.216967 8 1 0 -1.220313 -1.295984 -1.209613 9 1 0 -1.965499 -1.303437 0.491032 10 1 0 0.342731 -2.480441 0.383900 11 1 0 0.187142 2.505541 0.392125 12 1 0 0.028699 1.047627 1.523390 13 1 0 1.821303 1.284545 -1.012153 14 1 0 1.882039 -1.168825 -1.022135 15 1 0 0.096653 -1.037889 1.521851 16 1 0 -2.044796 1.167852 0.494927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109942 0.000000 3 C 2.889570 1.385649 0.000000 4 C 2.820741 2.900663 2.120042 0.000000 5 C 2.417264 3.043769 2.704379 1.381679 0.000000 6 C 1.380354 2.702116 3.036988 2.419715 1.397466 7 H 3.567796 2.161917 1.101588 2.400365 2.752293 8 H 2.393993 1.101220 2.162190 3.585562 3.336700 9 H 2.387856 1.098838 2.153557 3.566735 3.874334 10 H 1.099313 2.559785 3.667656 3.908910 3.404640 11 H 3.908767 3.683815 2.577885 1.098857 2.151648 12 H 2.664313 2.921952 2.376245 1.100310 2.168380 13 H 3.393789 3.889817 3.423980 2.153110 1.101998 14 H 2.144694 3.408050 3.874084 3.400353 2.159133 15 H 1.101390 2.369727 2.916667 2.663985 2.758944 16 H 3.555288 2.154546 1.104671 2.389746 3.395223 6 7 8 9 10 6 C 0.000000 7 H 3.320405 0.000000 8 H 2.757135 2.498037 0.000000 9 H 3.396054 3.104716 1.856758 0.000000 10 H 2.150361 4.335455 2.526921 2.593211 0.000000 11 H 3.406515 2.546903 4.358680 4.376295 4.988416 12 H 2.761249 3.046994 3.810754 3.251167 3.720795 13 H 2.151063 3.123743 3.993689 4.826705 4.279049 14 H 1.102510 3.967965 3.110612 4.136585 2.463075 15 H 2.168512 3.801190 3.043338 2.320684 1.853765 16 H 3.867932 1.869351 3.107365 2.472564 4.361498 11 12 13 14 15 11 H 0.000000 12 H 1.852129 0.000000 13 H 2.476552 3.114247 0.000000 14 H 4.286464 3.850613 2.454142 0.000000 15 H 3.720265 2.086623 3.845685 3.110725 0.000000 16 H 2.604137 2.317666 4.151100 4.814724 3.241246 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 0.318535 -1.421836 0.517357 2 6 0 -1.480914 -0.631210 -0.249944 3 6 0 -1.418899 0.753027 -0.257823 4 6 0 0.447939 1.395934 0.514295 5 6 0 1.283063 0.642943 -0.288581 6 6 0 1.218186 -0.753015 -0.288052 7 1 0 -1.231316 1.295668 -1.197956 8 1 0 -1.350744 -1.199474 -1.184191 9 1 0 -2.053355 -1.146654 0.533685 10 1 0 0.153417 -2.499397 0.375625 11 1 0 0.385213 2.483629 0.371216 12 1 0 0.141298 1.044018 1.510692 13 1 0 1.885689 1.137494 -1.067465 14 1 0 1.755721 -1.313201 -1.070853 15 1 0 0.047255 -1.040481 1.514370 16 1 0 -1.940643 1.323340 0.531369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774558 3.8736682 2.4659771 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 142.2814006478 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.000676 -0.001036 0.017401 Ang= 2.00 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) = 0.111761783685 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 -0.002618045 -0.002130093 0.001743125 2 6 0.001079712 0.002051831 -0.001248813 3 6 -0.000099752 -0.000371629 0.001938071 4 6 -0.000646670 0.000551020 -0.000330277 5 6 0.001111314 -0.001235822 -0.001313557 6 6 0.000576368 0.001143792 -0.002015760 7 1 -0.000912286 -0.001021362 0.001534544 8 1 -0.000476383 0.001176129 0.000533192 9 1 -0.000643808 -0.000553653 0.000661416 10 1 0.000158477 -0.000078166 0.000451149 11 1 -0.000089834 0.000107531 0.000082907 12 1 -0.000083033 -0.000069103 0.000144327 13 1 0.000075258 0.000191428 0.000355912 14 1 0.000943669 0.001257914 0.000517440 15 1 0.000379679 -0.000284467 -0.000210585 16 1 0.001245334 -0.000735350 -0.002843092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843092 RMS 0.001091851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003724440 RMS 0.001339185 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13805 0.00257 0.00264 0.00390 0.00838 Eigenvalues --- 0.01158 0.01333 0.01543 0.01773 0.01884 Eigenvalues --- 0.02331 0.03237 0.04200 0.04379 0.04966 Eigenvalues --- 0.05304 0.05617 0.06390 0.07282 0.07613 Eigenvalues --- 0.08231 0.08780 0.09924 0.12059 0.16793 Eigenvalues --- 0.18800 0.23563 0.25745 0.26558 0.29581 Eigenvalues --- 0.33362 0.34645 0.46072 0.68584 0.74610 Eigenvalues --- 0.93026 1.41291 1.99482 2.29197 2.48643 Eigenvalues --- 3.91110 7.63009 Eigenvectors required to have negative eigenvalues: R1 R5 R6 A11 R2 1 0.61012 0.56615 0.24345 -0.16215 0.16194 R9 D31 D40 A7 D21 1 0.12090 0.11542 0.10133 -0.09435 0.08793 RFO step: Lambda0=1.958623968D-05 Lambda=-2.42848373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863952 RMS(Int)= 0.00015123 Iteration 2 RMS(Cart)= 0.00019676 RMS(Int)= 0.00006828 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98721 0.00017 0.00000 0.02040 0.02040 4.00761 R2 5.46050 -0.00071 0.00000 0.01880 0.01876 5.47926 R3 4.52399 -0.00052 0.00000 0.01904 0.01904 4.54303 R4 2.08133 -0.00289 0.00000 -0.00188 -0.00184 2.07948 R5 4.00630 -0.00160 0.00000 -0.00274 -0.00271 4.00359 R6 5.11054 0.00145 0.00000 0.00414 0.00417 5.11470 R7 2.07654 0.00032 0.00000 0.00013 0.00013 2.07667 R8 2.07928 -0.00042 0.00000 0.00083 0.00085 2.08013 R9 2.64083 -0.00110 0.00000 -0.00003 -0.00001 2.64081 R10 5.20108 0.00013 0.00000 0.01125 0.01125 5.21233 R11 2.08247 -0.00032 0.00000 -0.00038 -0.00043 2.08205 R12 2.08344 -0.00091 0.00000 -0.00182 -0.00172 2.08173 R13 3.50876 0.00087 0.00000 0.00243 0.00243 3.51119 R14 4.77519 0.00042 0.00000 0.04702 0.04702 4.82221 R15 3.50002 0.00051 0.00000 0.00064 0.00063 3.50065 R16 4.68001 -0.00016 0.00000 -0.00102 -0.00098 4.67902 R17 8.10024 0.00054 0.00000 -0.00345 -0.00348 8.09676 R18 5.87842 0.00302 0.00000 0.00168 0.00163 5.88005 R19 9.09851 -0.00227 0.00000 0.03245 0.03245 9.13096 A1 0.46819 -0.00247 0.00000 -0.00347 -0.00343 0.46476 A2 0.47793 -0.00161 0.00000 -0.00301 -0.00300 0.47493 A3 1.56019 -0.00010 0.00000 -0.01062 -0.01065 1.54954 A4 0.82325 -0.00306 0.00000 -0.00681 -0.00677 0.81648 A5 1.40416 0.00045 0.00000 -0.00892 -0.00898 1.39518 A6 2.02583 -0.00179 0.00000 -0.01276 -0.01280 2.01303 A7 1.16045 0.00185 0.00000 0.00125 0.00125 1.16171 A8 0.89140 0.00154 0.00000 -0.00040 -0.00038 0.89102 A9 0.52904 0.00016 0.00000 -0.00070 -0.00069 0.52835 A10 1.77469 0.00034 0.00000 0.00097 0.00093 1.77563 A11 1.55821 -0.00139 0.00000 -0.00536 -0.00531 1.55290 A12 1.56507 0.00109 0.00000 0.00529 0.00526 1.57033 A13 0.40618 -0.00317 0.00000 -0.00166 -0.00165 0.40453 A14 2.13664 0.00053 0.00000 0.00371 0.00371 2.14035 A15 1.76666 -0.00085 0.00000 0.00510 0.00507 1.77173 A16 2.06456 -0.00081 0.00000 0.00156 0.00150 2.06607 A17 1.73110 0.00371 0.00000 0.00547 0.00546 1.73656 A18 2.07676 0.00090 0.00000 -0.01012 -0.00993 2.06683 A19 1.16897 0.00084 0.00000 -0.00239 -0.00240 1.16658 A20 0.44740 -0.00074 0.00000 -0.00419 -0.00420 0.44320 A21 1.23319 0.00024 0.00000 -0.00464 -0.00464 1.22856 A22 1.05069 0.00057 0.00000 -0.00096 -0.00097 1.04972 A23 0.55249 0.00103 0.00000 -0.00009 -0.00009 0.55240 A24 1.58550 0.00026 0.00000 -0.00084 -0.00084 1.58465 A25 1.11586 0.00063 0.00000 -0.00095 -0.00098 1.11488 A26 0.51435 -0.00052 0.00000 -0.00360 -0.00349 0.51086 A27 1.04953 0.00052 0.00000 0.00161 0.00160 1.05113 A28 0.56458 -0.00010 0.00000 0.00479 0.00487 0.56945 A29 0.44551 0.00111 0.00000 -0.00286 -0.00260 0.44291 A30 0.47604 0.00164 0.00000 -0.01679 -0.01670 0.45934 A31 1.00883 0.00097 0.00000 0.00327 0.00325 1.01208 A32 0.56895 0.00042 0.00000 -0.00258 -0.00236 0.56659 A33 0.72844 0.00183 0.00000 -0.00142 -0.00153 0.72691 A34 0.40794 0.00297 0.00000 0.00720 0.00721 0.41515 D1 3.13606 0.00060 0.00000 0.00591 0.00591 -3.14122 D2 -2.60925 0.00003 0.00000 0.00368 0.00370 -2.60556 D3 -2.59211 -0.00026 0.00000 0.00839 0.00840 -2.58370 D4 -2.05423 -0.00083 0.00000 0.00617 0.00619 -2.04804 D5 1.25137 -0.00023 0.00000 0.00911 0.00910 1.26047 D6 1.78925 -0.00080 0.00000 0.00688 0.00688 1.79613 D7 -0.62133 -0.00166 0.00000 -0.00045 -0.00044 -0.62177 D8 -2.24584 -0.00085 0.00000 0.00326 0.00327 -2.24258 D9 -1.16470 0.00025 0.00000 -0.00224 -0.00227 -1.16697 D10 -2.78922 0.00106 0.00000 0.00147 0.00144 -2.78777 D11 -0.37684 -0.00051 0.00000 -0.00917 -0.00915 -0.38599 D12 -2.00135 0.00030 0.00000 -0.00546 -0.00544 -2.00679 D13 -2.06821 0.00223 0.00000 0.00323 0.00328 -2.06492 D14 -1.62455 -0.00021 0.00000 0.00052 0.00063 -1.62392 D15 -2.17978 0.00206 0.00000 0.00778 0.00781 -2.17197 D16 3.06057 -0.00043 0.00000 -0.00034 -0.00031 3.06026 D17 -1.21300 -0.00016 0.00000 -0.00160 -0.00158 -1.21458 D18 2.15028 -0.00045 0.00000 0.00334 0.00333 2.15361 D19 -2.12329 -0.00018 0.00000 0.00207 0.00206 -2.12123 D20 0.36158 0.00011 0.00000 -0.00562 -0.00556 0.35602 D21 2.46279 -0.00095 0.00000 -0.00293 -0.00291 2.45988 D22 2.52415 0.00013 0.00000 0.00192 0.00197 2.52612 D23 2.30655 0.00118 0.00000 -0.00055 -0.00052 2.30603 D24 -1.87542 0.00013 0.00000 0.00214 0.00213 -1.87330 D25 -1.81407 0.00121 0.00000 0.00699 0.00700 -1.80706 D26 -1.87895 -0.00089 0.00000 -0.00603 -0.00602 -1.88497 D27 -1.69323 -0.00148 0.00000 -0.02205 -0.02200 -1.71523 D28 2.20552 0.00116 0.00000 0.02909 0.02913 2.23464 D29 1.85066 0.00372 0.00000 0.03073 0.03074 1.88140 D30 -0.01603 0.00012 0.00000 0.02044 0.02046 0.00443 D31 1.04551 -0.00114 0.00000 -0.00370 -0.00373 1.04178 D32 2.95700 0.00013 0.00000 0.00815 0.00810 2.96511 D33 1.07005 -0.00087 0.00000 -0.00183 -0.00186 1.06819 D34 -0.18063 0.00014 0.00000 0.01885 0.01873 -0.16190 D35 3.05700 0.00151 0.00000 -0.03235 -0.03246 3.02454 D36 -1.36865 0.00051 0.00000 0.01646 0.01671 -1.35194 D37 0.00198 -0.00005 0.00000 0.00105 0.00108 0.00306 D38 0.20828 -0.00037 0.00000 0.00132 0.00137 0.20965 D39 -0.19630 0.00006 0.00000 0.01694 0.01705 -0.17924 D40 -0.00401 -0.00045 0.00000 0.02163 0.02152 0.01750 D41 0.04484 0.00033 0.00000 -0.00475 -0.00467 0.04017 D42 0.90523 0.00260 0.00000 -0.01379 -0.01385 0.89138 D43 0.11777 -0.00044 0.00000 0.03146 0.03134 0.14912 D44 0.16662 0.00034 0.00000 0.00509 0.00515 0.17178 D45 1.02702 0.00261 0.00000 -0.00396 -0.00402 1.02300 D46 2.80583 0.00021 0.00000 0.04901 0.04895 2.85478 D47 2.85468 0.00099 0.00000 0.02263 0.02276 2.87744 D48 -2.56811 0.00325 0.00000 0.01359 0.01358 -2.55453 D49 2.27290 -0.00083 0.00000 -0.03216 -0.03227 2.24063 D50 2.21223 -0.00165 0.00000 -0.00021 -0.00011 2.21212 D51 1.55171 -0.00207 0.00000 0.00773 0.00756 1.55928 Item Value Threshold Converged? Maximum Force 0.003724 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.048729 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-1.138349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422563 -1.402691 0.529898 2 6 0 -1.422479 -0.737244 -0.276655 3 6 0 -1.466178 0.644439 -0.275708 4 6 0 0.330729 1.425769 0.529994 5 6 0 1.238660 0.738988 -0.253277 6 6 0 1.286808 -0.657638 -0.250269 7 1 0 -1.306769 1.200009 -1.210438 8 1 0 -1.229063 -1.280545 -1.212731 9 1 0 -1.966460 -1.305764 0.492536 10 1 0 0.350628 -2.489548 0.385579 11 1 0 0.188604 2.506055 0.387111 12 1 0 0.028324 1.048220 1.518769 13 1 0 1.820548 1.281356 -1.015605 14 1 0 1.907825 -1.162465 -1.007247 15 1 0 0.092585 -1.046258 1.517309 16 1 0 -2.045325 1.176316 0.492735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120738 0.000000 3 C 2.899497 1.382374 0.000000 4 C 2.829950 2.898801 2.118610 0.000000 5 C 2.422017 3.043266 2.706584 1.381854 0.000000 6 C 1.382275 2.710585 3.045486 2.421462 1.397459 7 H 3.576787 2.153669 1.098995 2.400306 2.758244 8 H 2.404068 1.099466 2.154019 3.576894 3.329973 9 H 2.391280 1.100356 2.154941 3.569278 3.874279 10 H 1.098754 2.579347 3.682385 3.918029 3.408839 11 H 3.918344 3.681734 2.577450 1.098924 2.152961 12 H 2.672126 2.918263 2.369963 1.100757 2.168106 13 H 3.398094 3.890760 3.428655 2.151579 1.101771 14 H 2.150936 3.435913 3.896658 3.398425 2.152156 15 H 1.100414 2.368379 2.916009 2.672531 2.763253 16 H 3.569752 2.154439 1.099458 2.389403 3.395931 6 7 8 9 10 6 C 0.000000 7 H 3.331579 0.000000 8 H 2.764770 2.481772 0.000000 9 H 3.399350 3.100679 1.858044 0.000000 10 H 2.153284 4.348226 2.551805 2.604166 0.000000 11 H 3.408997 2.548345 4.348289 4.380112 4.998230 12 H 2.761019 3.042053 3.803323 3.251701 3.728780 13 H 2.151816 3.134436 3.987771 4.827950 4.282953 14 H 1.101602 3.994519 3.145827 4.156917 2.475071 15 H 2.168301 3.800594 3.042164 2.314556 1.852156 16 H 3.875377 1.856563 3.100172 2.483332 4.380711 11 12 13 14 15 11 H 0.000000 12 H 1.852463 0.000000 13 H 2.476033 3.112790 0.000000 14 H 4.284623 3.847130 2.445393 0.000000 15 H 3.729008 2.095465 3.849584 3.111589 0.000000 16 H 2.601884 2.317148 4.151035 4.831897 3.249653 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 0.393585 -1.413128 0.512890 2 6 0 -1.450999 -0.699908 -0.252850 3 6 0 -1.458854 0.682443 -0.251399 4 6 0 0.375087 1.416762 0.514069 5 6 0 1.247360 0.706874 -0.288876 6 6 0 1.259361 -0.690531 -0.286465 7 1 0 -1.305835 1.233919 -1.189616 8 1 0 -1.292492 -1.247815 -1.192795 9 1 0 -1.992366 -1.254325 0.528385 10 1 0 0.290338 -2.497721 0.370564 11 1 0 0.257871 2.500402 0.374004 12 1 0 0.084964 1.046940 1.509422 13 1 0 1.826086 1.234164 -1.064079 14 1 0 1.850181 -1.211099 -1.056835 15 1 0 0.094890 -1.048500 1.507244 16 1 0 -2.006874 1.228964 0.529496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721929 3.8628268 2.4561181 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 142.2123750612 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.001395 0.000194 -0.025498 Ang= -2.93 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) = 0.111660274211 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 0.000597335 0.000516885 -0.000411476 2 6 -0.000297537 -0.000425117 0.000124391 3 6 -0.000178369 -0.000014563 -0.000072509 4 6 0.000361758 -0.000063094 -0.000135041 5 6 0.000078140 0.000169941 0.000400112 6 6 -0.000669679 -0.000591336 0.000238562 7 1 0.000047541 0.000231423 -0.000466659 8 1 0.000113311 -0.000096018 -0.000051642 9 1 0.000050852 0.000055570 -0.000050747 10 1 -0.000002594 -0.000053690 -0.000028822 11 1 -0.000102566 -0.000049264 -0.000053934 12 1 0.000037287 -0.000005435 -0.000016119 13 1 0.000134529 0.000043437 0.000058220 14 1 0.000134000 -0.000003026 -0.000152791 15 1 -0.000021125 0.000082975 0.000175508 16 1 -0.000282883 0.000201312 0.000442948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669679 RMS 0.000252731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891838 RMS 0.000266361 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14046 0.00252 0.00272 0.00424 0.00875 Eigenvalues --- 0.01160 0.01333 0.01520 0.01799 0.01866 Eigenvalues --- 0.02336 0.03239 0.04203 0.04392 0.04901 Eigenvalues --- 0.05303 0.05625 0.06387 0.07294 0.07639 Eigenvalues --- 0.08236 0.08771 0.09962 0.12010 0.16806 Eigenvalues --- 0.18817 0.23574 0.25751 0.26562 0.29591 Eigenvalues --- 0.33382 0.34712 0.46131 0.68930 0.74733 Eigenvalues --- 0.93028 1.42997 2.00339 2.29245 2.48742 Eigenvalues --- 3.91584 7.62954 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.61447 0.56040 0.23725 0.16730 -0.15934 R9 D31 D40 A7 D50 1 0.12077 0.11624 0.10162 -0.09449 0.08781 RFO step: Lambda0=1.340696610D-06 Lambda=-1.22286140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240659 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00761 0.00008 0.00000 -0.00192 -0.00192 4.00569 R2 5.47926 0.00006 0.00000 -0.00149 -0.00150 5.47776 R3 4.54303 -0.00002 0.00000 -0.00326 -0.00326 4.53977 R4 2.07948 0.00053 0.00000 0.00073 0.00074 2.08022 R5 4.00359 0.00033 0.00000 0.00062 0.00062 4.00421 R6 5.11470 -0.00012 0.00000 0.00931 0.00931 5.12401 R7 2.07667 0.00001 0.00000 -0.00009 -0.00009 2.07658 R8 2.08013 0.00006 0.00000 0.00006 0.00006 2.08019 R9 2.64081 0.00028 0.00000 0.00002 0.00003 2.64085 R10 5.21233 0.00016 0.00000 0.01379 0.01379 5.22612 R11 2.08205 0.00011 0.00000 0.00023 0.00022 2.08227 R12 2.08173 0.00024 0.00000 0.00045 0.00045 2.08218 R13 3.51119 -0.00007 0.00000 0.00054 0.00054 3.51174 R14 4.82221 0.00001 0.00000 -0.00576 -0.00576 4.81646 R15 3.50065 -0.00007 0.00000 -0.00048 -0.00048 3.50017 R16 4.67902 0.00002 0.00000 0.00129 0.00130 4.68032 R17 8.09676 -0.00019 0.00000 -0.00011 -0.00011 8.09665 R18 5.88005 -0.00050 0.00000 -0.00005 -0.00005 5.88000 R19 9.13096 0.00047 0.00000 0.00556 0.00556 9.13653 A1 0.46476 0.00052 0.00000 0.00043 0.00043 0.46519 A2 0.47493 0.00017 0.00000 0.00044 0.00044 0.47537 A3 1.54954 -0.00001 0.00000 0.00098 0.00098 1.55052 A4 0.81648 0.00051 0.00000 0.00067 0.00067 0.81714 A5 1.39518 -0.00015 0.00000 0.00033 0.00033 1.39552 A6 2.01303 0.00018 0.00000 0.00154 0.00154 2.01457 A7 1.16171 -0.00039 0.00000 -0.00073 -0.00074 1.16097 A8 0.89102 -0.00032 0.00000 -0.00096 -0.00097 0.89005 A9 0.52835 -0.00009 0.00000 -0.00148 -0.00148 0.52687 A10 1.77563 -0.00004 0.00000 -0.00138 -0.00138 1.77424 A11 1.55290 0.00013 0.00000 -0.00141 -0.00141 1.55149 A12 1.57033 -0.00028 0.00000 -0.00189 -0.00188 1.56845 A13 0.40453 0.00089 0.00000 -0.00071 -0.00072 0.40382 A14 2.14035 0.00006 0.00000 0.00461 0.00461 2.14496 A15 1.77173 0.00019 0.00000 -0.00263 -0.00263 1.76910 A16 2.06607 0.00014 0.00000 0.00025 0.00025 2.06632 A17 1.73656 -0.00083 0.00000 0.00538 0.00538 1.74194 A18 2.06683 -0.00030 0.00000 0.00021 0.00021 2.06703 A19 1.16658 -0.00009 0.00000 0.00060 0.00060 1.16718 A20 0.44320 0.00028 0.00000 0.00056 0.00056 0.44376 A21 1.22856 0.00001 0.00000 0.00012 0.00012 1.22868 A22 1.04972 -0.00012 0.00000 -0.00038 -0.00039 1.04933 A23 0.55240 -0.00019 0.00000 -0.00009 -0.00008 0.55232 A24 1.58465 -0.00008 0.00000 -0.00086 -0.00086 1.58379 A25 1.11488 -0.00012 0.00000 0.00021 0.00021 1.11509 A26 0.51086 0.00009 0.00000 0.00048 0.00049 0.51135 A27 1.05113 -0.00012 0.00000 -0.00031 -0.00032 1.05081 A28 0.56945 0.00012 0.00000 -0.00020 -0.00021 0.56924 A29 0.44291 -0.00032 0.00000 -0.00049 -0.00048 0.44242 A30 0.45934 -0.00021 0.00000 -0.00197 -0.00197 0.45736 A31 1.01208 -0.00020 0.00000 -0.00064 -0.00065 1.01144 A32 0.56659 -0.00003 0.00000 -0.00031 -0.00032 0.56628 A33 0.72691 -0.00026 0.00000 -0.00126 -0.00126 0.72566 A34 0.41515 -0.00058 0.00000 0.00125 0.00125 0.41640 D1 -3.14122 -0.00002 0.00000 0.00084 0.00084 -3.14038 D2 -2.60556 0.00002 0.00000 -0.00107 -0.00107 -2.60663 D3 -2.58370 0.00003 0.00000 0.00110 0.00111 -2.58260 D4 -2.04804 0.00007 0.00000 -0.00081 -0.00081 -2.04885 D5 1.26047 0.00012 0.00000 -0.00043 -0.00042 1.26005 D6 1.79613 0.00017 0.00000 -0.00234 -0.00234 1.79379 D7 -0.62177 0.00031 0.00000 0.00061 0.00061 -0.62117 D8 -2.24258 0.00024 0.00000 0.00189 0.00189 -2.24068 D9 -1.16697 -0.00016 0.00000 0.00035 0.00035 -1.16662 D10 -2.78777 -0.00022 0.00000 0.00163 0.00163 -2.78614 D11 -0.38599 0.00002 0.00000 -0.00066 -0.00066 -0.38665 D12 -2.00679 -0.00005 0.00000 0.00062 0.00062 -2.00617 D13 -2.06492 -0.00046 0.00000 -0.00505 -0.00505 -2.06998 D14 -1.62392 0.00005 0.00000 -0.00485 -0.00485 -1.62877 D15 -2.17197 -0.00037 0.00000 -0.00458 -0.00457 -2.17655 D16 3.06026 0.00009 0.00000 -0.00024 -0.00025 3.06001 D17 -1.21458 0.00000 0.00000 -0.00108 -0.00108 -1.21567 D18 2.15361 0.00014 0.00000 0.00164 0.00164 2.15525 D19 -2.12123 0.00005 0.00000 0.00080 0.00080 -2.12042 D20 0.35602 0.00001 0.00000 0.00086 0.00086 0.35688 D21 2.45988 0.00011 0.00000 -0.00066 -0.00066 2.45922 D22 2.52612 0.00000 0.00000 0.00173 0.00174 2.52785 D23 2.30603 -0.00013 0.00000 0.00340 0.00340 2.30943 D24 -1.87330 -0.00003 0.00000 0.00188 0.00188 -1.87142 D25 -1.80706 -0.00014 0.00000 0.00427 0.00428 -1.80278 D26 -1.88497 -0.00002 0.00000 -0.00626 -0.00626 -1.89123 D27 -1.71523 0.00015 0.00000 -0.00131 -0.00131 -1.71654 D28 2.23464 -0.00010 0.00000 0.00306 0.00306 2.23770 D29 1.88140 -0.00086 0.00000 0.00354 0.00354 1.88494 D30 0.00443 -0.00004 0.00000 -0.00135 -0.00135 0.00308 D31 1.04178 0.00018 0.00000 -0.00377 -0.00377 1.03801 D32 2.96511 -0.00005 0.00000 -0.00251 -0.00251 2.96259 D33 1.06819 0.00019 0.00000 -0.00283 -0.00284 1.06536 D34 -0.16190 -0.00003 0.00000 -0.00306 -0.00306 -0.16496 D35 3.02454 -0.00054 0.00000 -0.00687 -0.00688 3.01766 D36 -1.35194 0.00005 0.00000 -0.00434 -0.00434 -1.35628 D37 0.00306 0.00005 0.00000 0.00206 0.00206 0.00512 D38 0.20965 0.00014 0.00000 0.00413 0.00413 0.21377 D39 -0.17924 -0.00005 0.00000 -0.00308 -0.00307 -0.18232 D40 0.01750 0.00017 0.00000 0.00233 0.00232 0.01983 D41 0.04017 -0.00010 0.00000 0.00039 0.00039 0.04055 D42 0.89138 -0.00032 0.00000 -0.00123 -0.00124 0.89015 D43 0.14912 0.00016 0.00000 0.00174 0.00174 0.15086 D44 0.17178 -0.00011 0.00000 -0.00020 -0.00020 0.17158 D45 1.02300 -0.00033 0.00000 -0.00182 -0.00182 1.02118 D46 2.85478 -0.00008 0.00000 -0.00641 -0.00640 2.84837 D47 2.87744 -0.00035 0.00000 -0.00835 -0.00834 2.86910 D48 -2.55453 -0.00057 0.00000 -0.00997 -0.00996 -2.56449 D49 2.24063 0.00005 0.00000 -0.00739 -0.00739 2.23324 D50 2.21212 0.00037 0.00000 -0.00497 -0.00497 2.20715 D51 1.55928 0.00034 0.00000 -0.00459 -0.00458 1.55469 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.014000 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-5.453439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421994 -1.401351 0.528357 2 6 0 -1.423572 -0.737996 -0.276049 3 6 0 -1.468130 0.644285 -0.274948 4 6 0 0.330620 1.425192 0.527912 5 6 0 1.241635 0.738812 -0.252091 6 6 0 1.287074 -0.657925 -0.251459 7 1 0 -1.311125 1.200444 -1.210492 8 1 0 -1.229511 -1.281292 -1.212149 9 1 0 -1.967076 -1.306322 0.493361 10 1 0 0.348678 -2.488273 0.384313 11 1 0 0.187429 2.505186 0.384235 12 1 0 0.027780 1.048354 1.516861 13 1 0 1.827956 1.281759 -1.010772 14 1 0 1.909564 -1.162902 -1.007476 15 1 0 0.093910 -1.044386 1.516641 16 1 0 -2.046224 1.175415 0.495756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119722 0.000000 3 C 2.898705 1.383000 0.000000 4 C 2.828020 2.898781 2.118939 0.000000 5 C 2.420994 3.047108 2.711509 1.381836 0.000000 6 C 1.381724 2.711940 3.047532 2.421074 1.397477 7 H 3.577239 2.154850 1.099639 2.401642 2.765541 8 H 2.402342 1.099597 2.154793 3.575874 3.333031 9 H 2.391216 1.100173 2.155021 3.569562 3.877384 10 H 1.098874 2.576901 3.680806 3.916141 3.408294 11 H 3.916225 3.680969 2.576499 1.098878 2.153215 12 H 2.670880 2.917533 2.368881 1.100791 2.167592 13 H 3.397754 3.897649 3.436858 2.151775 1.101889 14 H 2.151396 3.438797 3.900171 3.398339 2.152499 15 H 1.100803 2.368621 2.915711 2.670662 2.761428 16 H 3.568317 2.155115 1.100126 2.390149 3.399988 6 7 8 9 10 6 C 0.000000 7 H 3.335254 0.000000 8 H 2.764907 2.483078 0.000000 9 H 3.400687 3.101171 1.858330 0.000000 10 H 2.152898 4.347986 2.548759 2.602233 0.000000 11 H 3.408606 2.547777 4.346674 4.379657 4.996062 12 H 2.761190 3.042080 3.802043 3.251385 3.727382 13 H 2.152088 3.146479 3.994733 4.833514 4.283418 14 H 1.101842 3.999932 3.147967 4.159497 2.475894 15 H 2.167758 3.801400 3.042016 2.315897 1.852535 16 H 3.876899 1.858031 3.101511 2.483001 4.378423 11 12 13 14 15 11 H 0.000000 12 H 1.852212 0.000000 13 H 2.476721 3.111920 0.000000 14 H 4.284562 3.847472 2.446025 0.000000 15 H 3.727003 2.093785 3.847816 3.111561 0.000000 16 H 2.601909 2.315231 4.158150 4.834841 3.248061 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 0.386738 -1.413182 0.512368 2 6 0 -1.454845 -0.694474 -0.252652 3 6 0 -1.457655 0.688522 -0.251535 4 6 0 0.380672 1.414831 0.511963 5 6 0 1.253593 0.701254 -0.286965 6 6 0 1.256886 -0.696219 -0.286360 7 1 0 -1.304093 1.239662 -1.190614 8 1 0 -1.297425 -1.243407 -1.192336 9 1 0 -1.998579 -1.246119 0.528643 10 1 0 0.277592 -2.497402 0.370671 11 1 0 0.267066 2.498648 0.370661 12 1 0 0.087931 1.047333 1.507447 13 1 0 1.839581 1.226240 -1.058437 14 1 0 1.847466 -1.219770 -1.055232 15 1 0 0.090889 -1.046450 1.507230 16 1 0 -2.002766 1.236876 0.531050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772025 3.8575999 2.4539762 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 142.1993693368 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000175 0.000225 0.002150 Ang= 0.25 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) = 0.111655114279 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000097786 -0.000102626 0.000124305 2 6 0.000051591 0.000188016 0.000015453 3 6 0.000024383 -0.000133310 -0.000055848 4 6 0.000072448 0.000053208 0.000103988 5 6 -0.000013002 0.000027896 -0.000116704 6 6 0.000118298 0.000000466 -0.000001101 7 1 0.000006929 -0.000016685 -0.000013322 8 1 -0.000031114 -0.000007498 -0.000012725 9 1 0.000006428 -0.000020696 0.000006858 10 1 0.000001110 -0.000012790 0.000008810 11 1 -0.000014080 -0.000001760 -0.000059979 12 1 -0.000021822 -0.000014353 -0.000001707 13 1 0.000017631 -0.000008703 0.000055683 14 1 -0.000041076 0.000059578 -0.000065657 15 1 -0.000005135 -0.000012558 -0.000024114 16 1 -0.000074804 0.000001814 0.000036060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188016 RMS 0.000059577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183806 RMS 0.000048854 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14282 0.00191 0.00326 0.00364 0.00858 Eigenvalues --- 0.01131 0.01331 0.01513 0.01807 0.01854 Eigenvalues --- 0.02350 0.03267 0.04183 0.04403 0.04928 Eigenvalues --- 0.05304 0.05629 0.06379 0.07307 0.07635 Eigenvalues --- 0.08229 0.08764 0.09988 0.12001 0.16812 Eigenvalues --- 0.18811 0.23580 0.25757 0.26554 0.29592 Eigenvalues --- 0.33391 0.34778 0.46179 0.68979 0.74766 Eigenvalues --- 0.93029 1.44279 2.00900 2.29279 2.48829 Eigenvalues --- 3.91793 7.62942 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.61109 0.56150 0.23778 0.16559 -0.15871 R9 D31 D40 A7 D50 1 0.12033 0.11721 0.10262 -0.09457 0.09330 RFO step: Lambda0=1.212529938D-09 Lambda=-1.11245395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114929 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00569 0.00001 0.00000 -0.00151 -0.00151 4.00419 R2 5.47776 -0.00007 0.00000 -0.00012 -0.00012 5.47764 R3 4.53977 0.00001 0.00000 -0.00129 -0.00129 4.53848 R4 2.08022 -0.00009 0.00000 -0.00018 -0.00018 2.08004 R5 4.00421 0.00004 0.00000 0.00236 0.00236 4.00658 R6 5.12401 0.00000 0.00000 0.00129 0.00129 5.12530 R7 2.07658 0.00000 0.00000 0.00001 0.00001 2.07658 R8 2.08019 0.00000 0.00000 -0.00010 -0.00010 2.08010 R9 2.64085 0.00001 0.00000 0.00003 0.00003 2.64088 R10 5.22612 0.00000 0.00000 0.00049 0.00049 5.22660 R11 2.08227 -0.00004 0.00000 -0.00009 -0.00009 2.08218 R12 2.08218 -0.00008 0.00000 0.00003 0.00003 2.08221 R13 3.51174 0.00000 0.00000 -0.00031 -0.00031 3.51143 R14 4.81646 0.00001 0.00000 -0.00406 -0.00406 4.81240 R15 3.50017 0.00001 0.00000 0.00083 0.00083 3.50100 R16 4.68032 0.00003 0.00000 -0.00124 -0.00124 4.67909 R17 8.09665 -0.00004 0.00000 -0.00162 -0.00163 8.09502 R18 5.88000 0.00009 0.00000 0.00019 0.00019 5.88019 R19 9.13653 0.00007 0.00000 -0.00194 -0.00194 9.13459 A1 0.46519 -0.00018 0.00000 -0.00029 -0.00029 0.46490 A2 0.47537 0.00002 0.00000 0.00012 0.00012 0.47549 A3 1.55052 -0.00001 0.00000 0.00170 0.00170 1.55222 A4 0.81714 -0.00012 0.00000 -0.00007 -0.00007 0.81707 A5 1.39552 0.00009 0.00000 0.00241 0.00241 1.39793 A6 2.01457 0.00001 0.00000 0.00158 0.00158 2.01615 A7 1.16097 0.00008 0.00000 0.00026 0.00026 1.16123 A8 0.89005 0.00008 0.00000 0.00006 0.00006 0.89011 A9 0.52687 0.00002 0.00000 -0.00010 -0.00010 0.52677 A10 1.77424 0.00002 0.00000 -0.00045 -0.00045 1.77379 A11 1.55149 -0.00002 0.00000 -0.00129 -0.00129 1.55020 A12 1.56845 -0.00001 0.00000 -0.00058 -0.00058 1.56787 A13 0.40382 0.00002 0.00000 -0.00011 -0.00011 0.40370 A14 2.14496 0.00002 0.00000 0.00102 0.00101 2.14598 A15 1.76910 -0.00001 0.00000 -0.00103 -0.00103 1.76807 A16 2.06632 0.00002 0.00000 0.00004 0.00004 2.06636 A17 1.74194 0.00000 0.00000 0.00116 0.00116 1.74309 A18 2.06703 -0.00004 0.00000 -0.00057 -0.00057 2.06646 A19 1.16718 -0.00002 0.00000 -0.00017 -0.00017 1.16701 A20 0.44376 0.00004 0.00000 0.00035 0.00035 0.44411 A21 1.22868 -0.00002 0.00000 0.00049 0.00049 1.22917 A22 1.04933 0.00000 0.00000 0.00035 0.00035 1.04968 A23 0.55232 0.00001 0.00000 0.00092 0.00092 0.55324 A24 1.58379 0.00001 0.00000 0.00016 0.00016 1.58395 A25 1.11509 0.00001 0.00000 0.00078 0.00078 1.11587 A26 0.51135 -0.00001 0.00000 -0.00005 -0.00005 0.51130 A27 1.05081 0.00002 0.00000 0.00033 0.00033 1.05114 A28 0.56924 0.00003 0.00000 0.00107 0.00107 0.57031 A29 0.44242 0.00003 0.00000 0.00007 0.00007 0.44249 A30 0.45736 0.00002 0.00000 0.00208 0.00208 0.45944 A31 1.01144 0.00006 0.00000 0.00109 0.00109 1.01253 A32 0.56628 0.00005 0.00000 0.00023 0.00023 0.56651 A33 0.72566 0.00001 0.00000 0.00140 0.00140 0.72706 A34 0.41640 0.00009 0.00000 0.00000 0.00000 0.41640 D1 -3.14038 -0.00006 0.00000 -0.00128 -0.00128 3.14153 D2 -2.60663 -0.00006 0.00000 -0.00160 -0.00160 -2.60824 D3 -2.58260 0.00002 0.00000 -0.00121 -0.00121 -2.58381 D4 -2.04885 0.00002 0.00000 -0.00154 -0.00154 -2.05040 D5 1.26005 -0.00002 0.00000 -0.00038 -0.00038 1.25967 D6 1.79379 -0.00001 0.00000 -0.00070 -0.00070 1.79309 D7 -0.62117 -0.00013 0.00000 -0.00036 -0.00036 -0.62153 D8 -2.24068 -0.00010 0.00000 -0.00169 -0.00169 -2.24237 D9 -1.16662 0.00005 0.00000 0.00007 0.00007 -1.16655 D10 -2.78614 0.00007 0.00000 -0.00126 -0.00126 -2.78740 D11 -0.38665 0.00002 0.00000 0.00222 0.00222 -0.38443 D12 -2.00617 0.00004 0.00000 0.00089 0.00089 -2.00528 D13 -2.06998 0.00017 0.00000 -0.00133 -0.00133 -2.07131 D14 -1.62877 0.00000 0.00000 -0.00148 -0.00148 -1.63026 D15 -2.17655 0.00010 0.00000 -0.00251 -0.00251 -2.17906 D16 3.06001 0.00002 0.00000 -0.00113 -0.00113 3.05887 D17 -1.21567 0.00002 0.00000 -0.00062 -0.00062 -1.21629 D18 2.15525 -0.00002 0.00000 -0.00071 -0.00071 2.15454 D19 -2.12042 -0.00001 0.00000 -0.00020 -0.00020 -2.12062 D20 0.35688 0.00000 0.00000 0.00017 0.00017 0.35705 D21 2.45922 -0.00001 0.00000 -0.00108 -0.00108 2.45814 D22 2.52785 0.00002 0.00000 0.00022 0.00022 2.52807 D23 2.30943 0.00000 0.00000 0.00084 0.00084 2.31027 D24 -1.87142 -0.00002 0.00000 -0.00040 -0.00040 -1.87182 D25 -1.80278 0.00002 0.00000 0.00089 0.00089 -1.80189 D26 -1.89123 0.00002 0.00000 -0.00025 -0.00025 -1.89147 D27 -1.71654 0.00003 0.00000 0.00274 0.00274 -1.71380 D28 2.23770 0.00000 0.00000 -0.00261 -0.00261 2.23509 D29 1.88494 -0.00002 0.00000 -0.00271 -0.00271 1.88223 D30 0.00308 -0.00002 0.00000 -0.00346 -0.00347 -0.00038 D31 1.03801 0.00001 0.00000 -0.00042 -0.00042 1.03758 D32 2.96259 0.00002 0.00000 -0.00039 -0.00039 2.96221 D33 1.06536 0.00002 0.00000 0.00009 0.00009 1.06545 D34 -0.16496 0.00001 0.00000 -0.00181 -0.00180 -0.16677 D35 3.01766 0.00006 0.00000 0.00222 0.00222 3.01988 D36 -1.35628 -0.00007 0.00000 0.00110 0.00110 -1.35518 D37 0.00512 0.00002 0.00000 0.00148 0.00148 0.00660 D38 0.21377 0.00000 0.00000 0.00072 0.00072 0.21449 D39 -0.18232 0.00001 0.00000 -0.00203 -0.00203 -0.18435 D40 0.01983 0.00002 0.00000 -0.00070 -0.00070 0.01913 D41 0.04055 0.00004 0.00000 0.00132 0.00131 0.04187 D42 0.89015 -0.00001 0.00000 0.00249 0.00248 0.89263 D43 0.15086 -0.00001 0.00000 -0.00333 -0.00333 0.14753 D44 0.17158 0.00001 0.00000 -0.00131 -0.00131 0.17027 D45 1.02118 -0.00004 0.00000 -0.00014 -0.00014 1.02103 D46 2.84837 -0.00001 0.00000 -0.00628 -0.00628 2.84210 D47 2.86910 0.00002 0.00000 -0.00426 -0.00426 2.86484 D48 -2.56449 -0.00004 0.00000 -0.00309 -0.00309 -2.56758 D49 2.23324 -0.00003 0.00000 0.00014 0.00014 2.23338 D50 2.20715 -0.00006 0.00000 -0.00244 -0.00244 2.20471 D51 1.55469 -0.00008 0.00000 -0.00230 -0.00230 1.55239 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003652 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-5.553434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421733 -1.401604 0.528069 2 6 0 -1.423285 -0.738029 -0.275310 3 6 0 -1.468315 0.643887 -0.275547 4 6 0 0.330996 1.425853 0.528328 5 6 0 1.242096 0.739103 -0.251287 6 6 0 1.287077 -0.657665 -0.251326 7 1 0 -1.310612 1.199297 -1.211259 8 1 0 -1.230292 -1.282221 -1.211047 9 1 0 -1.966507 -1.305858 0.494888 10 1 0 0.347898 -2.488353 0.382628 11 1 0 0.187569 2.505640 0.383311 12 1 0 0.026487 1.049004 1.516704 13 1 0 1.829578 1.282273 -1.008840 14 1 0 1.907980 -1.161982 -1.009110 15 1 0 0.095269 -1.046288 1.517378 16 1 0 -2.046674 1.175942 0.494421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118924 0.000000 3 C 2.898640 1.382649 0.000000 4 C 2.828913 2.899262 2.120190 0.000000 5 C 2.421367 3.047417 2.712192 1.381857 0.000000 6 C 1.381927 2.711659 3.047427 2.421363 1.397492 7 H 3.576446 2.154513 1.099503 2.402575 2.765799 8 H 2.401658 1.099544 2.154463 3.577249 3.334605 9 H 2.390389 1.100330 2.154825 3.569578 3.877342 10 H 1.098921 2.575579 3.680048 3.916953 3.408505 11 H 3.916931 3.681035 2.577240 1.098881 2.152997 12 H 2.671909 2.916614 2.368695 1.100740 2.167842 13 H 3.398134 3.898821 3.438219 2.151568 1.101841 14 H 2.151574 3.437372 3.898544 3.398159 2.152166 15 H 1.100709 2.369548 2.918230 2.673064 2.762428 16 H 3.569021 2.155083 1.100197 2.391008 3.400429 6 7 8 9 10 6 C 0.000000 7 H 3.334332 0.000000 8 H 2.765553 2.482818 0.000000 9 H 3.400411 3.101119 1.858168 0.000000 10 H 2.152991 4.346250 2.546613 2.601417 0.000000 11 H 3.408546 2.548280 4.347436 4.379498 4.996566 12 H 2.761836 3.041743 3.801937 3.249847 3.728582 13 H 2.152091 3.147801 3.997539 4.834240 4.283594 14 H 1.101859 3.996978 3.147060 4.158649 2.475894 15 H 2.167890 3.803237 3.042545 2.315984 1.852304 16 H 3.877132 1.857869 3.101237 2.483094 4.378759 11 12 13 14 15 11 H 0.000000 12 H 1.852651 0.000000 13 H 2.476066 3.111900 0.000000 14 H 4.283702 3.848144 2.445512 0.000000 15 H 3.729721 2.096421 3.848610 3.111663 0.000000 16 H 2.602361 2.314988 4.158898 4.833817 3.251564 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 0.380381 -1.415086 0.512022 2 6 0 -1.457604 -0.688357 -0.251859 3 6 0 -1.455009 0.694290 -0.252169 4 6 0 0.387101 1.413819 0.512102 5 6 0 1.256965 0.696081 -0.286472 6 6 0 1.253803 -0.701407 -0.286425 7 1 0 -1.298512 1.243926 -1.191485 8 1 0 -1.303716 -1.238886 -1.191132 9 1 0 -2.003304 -1.237127 0.530310 10 1 0 0.266040 -2.498648 0.369029 11 1 0 0.277849 2.497904 0.369399 12 1 0 0.091205 1.047695 1.507103 13 1 0 1.846311 1.218683 -1.056935 14 1 0 1.840463 -1.226822 -1.057050 15 1 0 0.087785 -1.048723 1.507876 16 1 0 -1.997943 1.245961 0.529697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763051 3.8574266 2.4534444 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 142.1946105573 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000024 -0.000013 0.002129 Ang= 0.24 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) = 0.111654951768 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000200898 -0.000027020 -0.000010920 2 6 -0.000117554 -0.000148026 0.000095591 3 6 -0.000027730 0.000151560 0.000025326 4 6 0.000113006 -0.000053813 -0.000043943 5 6 -0.000078416 0.000082788 0.000072691 6 6 -0.000128489 -0.000086638 0.000025339 7 1 0.000032285 0.000037558 -0.000082719 8 1 0.000014645 -0.000033938 -0.000064540 9 1 0.000027757 0.000025143 -0.000036854 10 1 0.000017866 -0.000002572 0.000004091 11 1 0.000002156 -0.000005629 0.000018538 12 1 0.000007315 -0.000003842 -0.000000003 13 1 0.000008975 -0.000009640 -0.000010817 14 1 0.000004533 0.000026567 -0.000003191 15 1 -0.000063449 0.000073107 -0.000013889 16 1 -0.000013799 -0.000025606 0.000025299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200898 RMS 0.000064784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246240 RMS 0.000064981 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 12 13 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 --- -0.14489 0.00214 0.00315 0.00467 0.00850 Eigenvalues --- 0.01082 0.01341 0.01497 0.01845 0.01854 Eigenvalues --- 0.02358 0.03284 0.04169 0.04409 0.04941 Eigenvalues --- 0.05302 0.05653 0.06367 0.07315 0.07636 Eigenvalues --- 0.08227 0.08753 0.10008 0.11980 0.16815 Eigenvalues --- 0.18802 0.23585 0.25758 0.26550 0.29594 Eigenvalues --- 0.33394 0.34825 0.46217 0.69016 0.74782 Eigenvalues --- 0.93030 1.45310 2.01370 2.29361 2.49127 Eigenvalues --- 3.92054 7.62984 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.60527 0.56764 0.24404 0.16556 -0.16190 R9 D31 D40 A7 D50 1 0.12012 0.11567 0.10418 -0.09439 0.08809 RFO step: Lambda0=4.519049332D-08 Lambda=-6.60172428D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051354 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00419 0.00002 0.00000 0.00061 0.00061 4.00479 R2 5.47764 0.00011 0.00000 0.00021 0.00021 5.47784 R3 4.53848 0.00003 0.00000 0.00035 0.00035 4.53883 R4 2.08004 0.00007 0.00000 0.00014 0.00014 2.08018 R5 4.00658 0.00002 0.00000 -0.00158 -0.00158 4.00500 R6 5.12530 -0.00003 0.00000 -0.00142 -0.00142 5.12388 R7 2.07658 0.00002 0.00000 0.00000 0.00000 2.07658 R8 2.08010 0.00001 0.00000 0.00005 0.00005 2.08015 R9 2.64088 0.00008 0.00000 -0.00002 -0.00002 2.64086 R10 5.22660 0.00001 0.00000 -0.00139 -0.00139 5.22521 R11 2.08218 0.00002 0.00000 0.00000 0.00000 2.08217 R12 2.08221 0.00007 0.00000 -0.00006 -0.00006 2.08215 R13 3.51143 -0.00005 0.00000 0.00005 0.00005 3.51148 R14 4.81240 0.00001 0.00000 0.00157 0.00157 4.81397 R15 3.50100 0.00000 0.00000 -0.00027 -0.00027 3.50073 R16 4.67909 -0.00002 0.00000 0.00070 0.00070 4.67979 R17 8.09502 -0.00004 0.00000 0.00009 0.00009 8.09511 R18 5.88019 -0.00007 0.00000 0.00017 0.00017 5.88037 R19 9.13459 0.00001 0.00000 -0.00029 -0.00029 9.13430 A1 0.46490 0.00021 0.00000 0.00016 0.00016 0.46506 A2 0.47549 0.00012 0.00000 0.00001 0.00001 0.47550 A3 1.55222 -0.00003 0.00000 -0.00104 -0.00104 1.55118 A4 0.81707 0.00025 0.00000 0.00010 0.00010 0.81718 A5 1.39793 -0.00009 0.00000 -0.00121 -0.00121 1.39672 A6 2.01615 0.00010 0.00000 -0.00095 -0.00095 2.01520 A7 1.16123 -0.00008 0.00000 -0.00014 -0.00014 1.16109 A8 0.89011 -0.00006 0.00000 0.00002 0.00002 0.89013 A9 0.52677 -0.00004 0.00000 0.00017 0.00017 0.52693 A10 1.77379 -0.00004 0.00000 0.00002 0.00002 1.77381 A11 1.55020 -0.00001 0.00000 0.00081 0.00081 1.55101 A12 1.56787 -0.00001 0.00000 0.00009 0.00009 1.56796 A13 0.40370 0.00018 0.00000 0.00016 0.00016 0.40386 A14 2.14598 0.00003 0.00000 -0.00003 -0.00003 2.14595 A15 1.76807 0.00008 0.00000 -0.00006 -0.00006 1.76801 A16 2.06636 -0.00001 0.00000 -0.00004 -0.00005 2.06632 A17 1.74309 -0.00015 0.00000 -0.00017 -0.00017 1.74292 A18 2.06646 -0.00007 0.00000 0.00002 0.00002 2.06648 A19 1.16701 -0.00002 0.00000 0.00026 0.00026 1.16727 A20 0.44411 -0.00002 0.00000 -0.00015 -0.00015 0.44397 A21 1.22917 -0.00001 0.00000 0.00022 0.00022 1.22939 A22 1.04968 -0.00003 0.00000 -0.00014 -0.00014 1.04954 A23 0.55324 -0.00003 0.00000 -0.00024 -0.00024 0.55300 A24 1.58395 -0.00002 0.00000 -0.00012 -0.00012 1.58383 A25 1.11587 -0.00002 0.00000 -0.00016 -0.00016 1.11572 A26 0.51130 0.00000 0.00000 0.00005 0.00005 0.51134 A27 1.05114 -0.00004 0.00000 -0.00025 -0.00025 1.05090 A28 0.57031 0.00004 0.00000 -0.00018 -0.00018 0.57013 A29 0.44249 -0.00009 0.00000 -0.00050 -0.00050 0.44199 A30 0.45944 0.00001 0.00000 -0.00001 -0.00001 0.45943 A31 1.01253 -0.00004 0.00000 -0.00067 -0.00067 1.01186 A32 0.56651 0.00007 0.00000 -0.00009 -0.00009 0.56643 A33 0.72706 -0.00005 0.00000 -0.00028 -0.00028 0.72678 A34 0.41640 -0.00009 0.00000 0.00004 0.00004 0.41644 D1 3.14153 -0.00002 0.00000 -0.00063 -0.00063 3.14090 D2 -2.60824 -0.00003 0.00000 -0.00027 -0.00027 -2.60850 D3 -2.58381 0.00002 0.00000 -0.00061 -0.00061 -2.58442 D4 -2.05040 0.00001 0.00000 -0.00024 -0.00024 -2.05064 D5 1.25967 0.00004 0.00000 -0.00062 -0.00062 1.25905 D6 1.79309 0.00003 0.00000 -0.00026 -0.00026 1.79283 D7 -0.62153 0.00012 0.00000 0.00022 0.00022 -0.62131 D8 -2.24237 0.00009 0.00000 0.00018 0.00018 -2.24219 D9 -1.16655 -0.00004 0.00000 0.00002 0.00002 -1.16654 D10 -2.78740 -0.00008 0.00000 -0.00002 -0.00002 -2.78742 D11 -0.38443 0.00000 0.00000 -0.00066 -0.00066 -0.38510 D12 -2.00528 -0.00003 0.00000 -0.00070 -0.00070 -2.00598 D13 -2.07131 -0.00013 0.00000 0.00217 0.00217 -2.06915 D14 -1.63026 0.00008 0.00000 0.00233 0.00233 -1.62793 D15 -2.17906 -0.00010 0.00000 0.00256 0.00256 -2.17650 D16 3.05887 0.00002 0.00000 0.00054 0.00054 3.05941 D17 -1.21629 -0.00001 0.00000 0.00043 0.00043 -1.21586 D18 2.15454 0.00003 0.00000 0.00009 0.00009 2.15463 D19 -2.12062 0.00000 0.00000 -0.00002 -0.00002 -2.12064 D20 0.35705 -0.00001 0.00000 0.00031 0.00031 0.35736 D21 2.45814 0.00000 0.00000 -0.00033 -0.00033 2.45782 D22 2.52807 -0.00002 0.00000 0.00031 0.00031 2.52838 D23 2.31027 -0.00002 0.00000 -0.00036 -0.00036 2.30991 D24 -1.87182 -0.00002 0.00000 -0.00099 -0.00099 -1.87281 D25 -1.80189 -0.00003 0.00000 -0.00036 -0.00036 -1.80225 D26 -1.89147 -0.00004 0.00000 0.00013 0.00013 -1.89135 D27 -1.71380 -0.00001 0.00000 -0.00016 -0.00016 -1.71396 D28 2.23509 0.00001 0.00000 0.00012 0.00012 2.23521 D29 1.88223 -0.00015 0.00000 -0.00015 -0.00015 1.88209 D30 -0.00038 -0.00001 0.00000 0.00011 0.00011 -0.00027 D31 1.03758 0.00002 0.00000 0.00009 0.00009 1.03767 D32 2.96221 0.00002 0.00000 0.00015 0.00015 2.96236 D33 1.06545 0.00002 0.00000 0.00035 0.00035 1.06579 D34 -0.16677 0.00002 0.00000 0.00015 0.00015 -0.16662 D35 3.01988 -0.00010 0.00000 -0.00035 -0.00035 3.01953 D36 -1.35518 -0.00008 0.00000 0.00007 0.00007 -1.35511 D37 0.00660 0.00002 0.00000 -0.00018 -0.00018 0.00643 D38 0.21449 0.00002 0.00000 0.00024 0.00024 0.21474 D39 -0.18435 0.00001 0.00000 0.00023 0.00023 -0.18412 D40 0.01913 0.00005 0.00000 -0.00015 -0.00015 0.01898 D41 0.04187 -0.00001 0.00000 -0.00041 -0.00041 0.04145 D42 0.89263 -0.00001 0.00000 0.00003 0.00003 0.89266 D43 0.14753 0.00005 0.00000 0.00050 0.00050 0.14802 D44 0.17027 -0.00002 0.00000 0.00023 0.00023 0.17049 D45 1.02103 -0.00002 0.00000 0.00067 0.00067 1.02171 D46 2.84210 0.00002 0.00000 0.00044 0.00044 2.84254 D47 2.86484 -0.00004 0.00000 0.00017 0.00017 2.86501 D48 -2.56758 -0.00004 0.00000 0.00062 0.00062 -2.56696 D49 2.23338 0.00006 0.00000 0.00244 0.00244 2.23582 D50 2.20471 0.00014 0.00000 0.00275 0.00275 2.20746 D51 1.55239 0.00001 0.00000 0.00232 0.00232 1.55471 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002308 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-3.074845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422014 -1.401591 0.528125 2 6 0 -1.423391 -0.738037 -0.275228 3 6 0 -1.467819 0.644189 -0.275656 4 6 0 0.330714 1.425358 0.528526 5 6 0 1.241853 0.739049 -0.251445 6 6 0 1.286794 -0.657708 -0.251812 7 1 0 -1.309957 1.199265 -1.211679 8 1 0 -1.230358 -1.282482 -1.210939 9 1 0 -1.966802 -1.305451 0.494934 10 1 0 0.348519 -2.488426 0.383523 11 1 0 0.187278 2.505240 0.384244 12 1 0 0.026852 1.048245 1.517032 13 1 0 1.829353 1.282337 -1.008895 14 1 0 1.907731 -1.161866 -1.009629 15 1 0 0.094977 -1.045067 1.516891 16 1 0 -2.046760 1.175944 0.494008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119245 0.000000 3 C 2.898750 1.382940 0.000000 4 C 2.828424 2.898824 2.119353 0.000000 5 C 2.421199 3.047273 2.711440 1.381864 0.000000 6 C 1.381849 2.711476 3.046867 2.421195 1.397480 7 H 3.576463 2.154749 1.099622 2.402338 2.765064 8 H 2.401845 1.099653 2.154809 3.577021 3.334523 9 H 2.390981 1.100185 2.154969 3.568898 3.877181 10 H 1.098873 2.576331 3.680609 3.916510 3.408493 11 H 3.916521 3.680761 2.576495 1.098880 2.153059 12 H 2.671290 2.916540 2.368762 1.100768 2.167796 13 H 3.398015 3.898785 3.437473 2.151753 1.101839 14 H 2.151629 3.437346 3.898063 3.398034 2.152143 15 H 1.100782 2.368839 2.917044 2.671224 2.761414 16 H 3.569271 2.154909 1.100145 2.390770 3.400228 6 7 8 9 10 6 C 0.000000 7 H 3.333588 0.000000 8 H 2.765198 2.483023 0.000000 9 H 3.400455 3.101222 1.858193 0.000000 10 H 2.153030 4.346755 2.547442 2.602414 0.000000 11 H 3.408482 2.548382 4.347544 4.378776 4.996269 12 H 2.761619 3.042322 3.801932 3.249497 3.727782 13 H 2.152050 3.146949 3.997618 4.834144 4.283731 14 H 1.101828 3.996158 3.146851 4.158887 2.476242 15 H 2.167668 3.802099 3.042028 2.315843 1.852591 16 H 3.876997 1.858169 3.101164 2.482683 4.379175 11 12 13 14 15 11 H 0.000000 12 H 1.852506 0.000000 13 H 2.476438 3.111932 0.000000 14 H 4.283750 3.847898 2.445460 0.000000 15 H 3.727746 2.094421 3.847657 3.111755 0.000000 16 H 2.601922 2.315761 4.158641 4.833661 3.250572 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 0.382616 -1.414507 0.512182 2 6 0 -1.456717 -0.690365 -0.251802 3 6 0 -1.455438 0.692574 -0.252356 4 6 0 0.384826 1.413916 0.512335 5 6 0 1.255782 0.697805 -0.286520 6 6 0 1.254518 -0.699675 -0.286761 7 1 0 -1.299504 1.242061 -1.191992 8 1 0 -1.301972 -1.240960 -1.191023 9 1 0 -2.001879 -1.239450 0.530317 10 1 0 0.270146 -2.498328 0.370045 11 1 0 0.274084 2.497939 0.370328 12 1 0 0.090017 1.047124 1.507444 13 1 0 1.844474 1.221320 -1.056860 14 1 0 1.841995 -1.224138 -1.057367 15 1 0 0.088903 -1.047296 1.507476 16 1 0 -1.999784 1.243232 0.529169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766043 3.8580668 2.4540465 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 142.1991893202 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000010 -0.000689 Ang= -0.08 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) = 0.111654676382 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000006323 0.000004542 0.000025772 2 6 0.000027594 0.000040250 -0.000027790 3 6 0.000019951 -0.000067466 -0.000019333 4 6 0.000002149 0.000000275 -0.000006613 5 6 -0.000011050 -0.000003506 -0.000007127 6 6 0.000011830 -0.000004478 0.000007696 7 1 0.000003848 0.000001295 -0.000004970 8 1 -0.000010589 0.000014803 0.000003456 9 1 -0.000008785 -0.000012368 0.000014447 10 1 0.000000194 -0.000006886 0.000005742 11 1 0.000008258 0.000004773 0.000001126 12 1 -0.000000086 0.000000366 -0.000002791 13 1 -0.000008000 0.000005258 -0.000002804 14 1 0.000008300 0.000008916 -0.000011688 15 1 -0.000011582 -0.000015805 -0.000006747 16 1 -0.000025711 0.000030030 0.000031625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067466 RMS 0.000017100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064472 RMS 0.000016936 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14701 0.00159 0.00284 0.00464 0.00858 Eigenvalues --- 0.01116 0.01347 0.01602 0.01865 0.01972 Eigenvalues --- 0.02357 0.03296 0.04152 0.04415 0.04930 Eigenvalues --- 0.05303 0.05675 0.06360 0.07335 0.07668 Eigenvalues --- 0.08224 0.08747 0.10029 0.11942 0.16819 Eigenvalues --- 0.18794 0.23581 0.25759 0.26553 0.29600 Eigenvalues --- 0.33400 0.34859 0.46250 0.69091 0.74799 Eigenvalues --- 0.93034 1.46162 2.01786 2.29555 2.49544 Eigenvalues --- 3.92334 7.62995 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.60714 0.56455 0.24126 0.16987 -0.16111 R9 D31 D40 A7 A34 1 0.11997 0.11563 0.10438 -0.09472 -0.08919 RFO step: Lambda0=1.027838092D-10 Lambda=-9.37066616D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047385 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00479 0.00000 0.00000 0.00016 0.00016 4.00496 R2 5.47784 -0.00004 0.00000 0.00005 0.00005 5.47790 R3 4.53883 0.00000 0.00000 0.00079 0.00079 4.53962 R4 2.08018 0.00000 0.00000 -0.00004 -0.00004 2.08014 R5 4.00500 0.00002 0.00000 -0.00045 -0.00045 4.00455 R6 5.12388 -0.00002 0.00000 -0.00054 -0.00054 5.12334 R7 2.07658 0.00001 0.00000 0.00002 0.00002 2.07660 R8 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R9 2.64086 -0.00001 0.00000 0.00001 0.00001 2.64086 R10 5.22521 0.00000 0.00000 -0.00023 -0.00023 5.22498 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08219 R12 2.08215 -0.00002 0.00000 0.00004 0.00004 2.08219 R13 3.51148 0.00002 0.00000 0.00003 0.00003 3.51150 R14 4.81397 0.00001 0.00000 0.00188 0.00188 4.81585 R15 3.50073 0.00000 0.00000 -0.00006 -0.00006 3.50067 R16 4.67979 0.00000 0.00000 -0.00021 -0.00021 4.67958 R17 8.09511 -0.00001 0.00000 -0.00009 -0.00009 8.09503 R18 5.88037 0.00000 0.00000 0.00051 0.00051 5.88088 R19 9.13430 0.00005 0.00000 -0.00012 -0.00012 9.13418 A1 0.46506 -0.00005 0.00000 -0.00004 -0.00004 0.46503 A2 0.47550 -0.00003 0.00000 -0.00012 -0.00012 0.47538 A3 1.55118 0.00001 0.00000 -0.00037 -0.00037 1.55081 A4 0.81718 -0.00006 0.00000 -0.00013 -0.00013 0.81705 A5 1.39672 0.00003 0.00000 -0.00063 -0.00063 1.39609 A6 2.01520 -0.00002 0.00000 -0.00041 -0.00041 2.01479 A7 1.16109 0.00001 0.00000 0.00010 0.00010 1.16118 A8 0.89013 0.00002 0.00000 0.00005 0.00005 0.89018 A9 0.52693 0.00000 0.00000 0.00007 0.00007 0.52701 A10 1.77381 0.00001 0.00000 0.00014 0.00014 1.77395 A11 1.55101 0.00001 0.00000 0.00025 0.00025 1.55126 A12 1.56796 -0.00002 0.00000 0.00022 0.00022 1.56818 A13 0.40386 0.00001 0.00000 0.00002 0.00002 0.40388 A14 2.14595 -0.00001 0.00000 -0.00039 -0.00039 2.14556 A15 1.76801 -0.00001 0.00000 0.00049 0.00049 1.76850 A16 2.06632 0.00001 0.00000 0.00001 0.00001 2.06633 A17 1.74292 -0.00001 0.00000 -0.00043 -0.00043 1.74250 A18 2.06648 0.00000 0.00000 -0.00019 -0.00019 2.06629 A19 1.16727 0.00000 0.00000 -0.00027 -0.00027 1.16701 A20 0.44397 0.00002 0.00000 -0.00016 -0.00016 0.44381 A21 1.22939 0.00000 0.00000 -0.00060 -0.00060 1.22879 A22 1.04954 0.00000 0.00000 0.00004 0.00004 1.04959 A23 0.55300 -0.00001 0.00000 0.00005 0.00005 0.55305 A24 1.58383 0.00000 0.00000 0.00005 0.00005 1.58389 A25 1.11572 -0.00001 0.00000 0.00004 0.00004 1.11576 A26 0.51134 0.00001 0.00000 -0.00008 -0.00008 0.51126 A27 1.05090 0.00000 0.00000 0.00009 0.00009 1.05099 A28 0.57013 -0.00001 0.00000 0.00017 0.00017 0.57031 A29 0.44199 0.00002 0.00000 -0.00016 -0.00016 0.44183 A30 0.45943 -0.00002 0.00000 0.00005 0.00005 0.45948 A31 1.01186 0.00002 0.00000 0.00000 0.00000 1.01186 A32 0.56643 -0.00003 0.00000 0.00007 0.00007 0.56649 A33 0.72678 0.00000 0.00000 -0.00029 -0.00029 0.72649 A34 0.41644 0.00000 0.00000 -0.00030 -0.00030 0.41614 D1 3.14090 0.00001 0.00000 0.00104 0.00104 -3.14124 D2 -2.60850 0.00001 0.00000 0.00109 0.00109 -2.60742 D3 -2.58442 0.00000 0.00000 0.00097 0.00097 -2.58345 D4 -2.05064 0.00000 0.00000 0.00101 0.00101 -2.04962 D5 1.25905 0.00001 0.00000 0.00054 0.00054 1.25959 D6 1.79283 0.00001 0.00000 0.00059 0.00059 1.79341 D7 -0.62131 -0.00004 0.00000 -0.00011 -0.00011 -0.62141 D8 -2.24219 -0.00002 0.00000 0.00067 0.00067 -2.24152 D9 -1.16654 0.00000 0.00000 -0.00013 -0.00013 -1.16667 D10 -2.78742 0.00001 0.00000 0.00064 0.00064 -2.78678 D11 -0.38510 0.00000 0.00000 -0.00094 -0.00094 -0.38604 D12 -2.00598 0.00002 0.00000 -0.00016 -0.00016 -2.00614 D13 -2.06915 0.00003 0.00000 0.00116 0.00116 -2.06799 D14 -1.62793 -0.00001 0.00000 0.00105 0.00105 -1.62688 D15 -2.17650 0.00002 0.00000 0.00155 0.00155 -2.17495 D16 3.05941 0.00001 0.00000 -0.00002 -0.00002 3.05938 D17 -1.21586 0.00001 0.00000 -0.00002 -0.00002 -1.21588 D18 2.15463 0.00000 0.00000 -0.00001 -0.00001 2.15462 D19 -2.12064 0.00000 0.00000 -0.00001 -0.00001 -2.12064 D20 0.35736 0.00000 0.00000 -0.00016 -0.00016 0.35720 D21 2.45782 0.00001 0.00000 0.00064 0.00064 2.45846 D22 2.52838 0.00000 0.00000 -0.00014 -0.00014 2.52824 D23 2.30991 -0.00001 0.00000 -0.00014 -0.00014 2.30977 D24 -1.87281 0.00000 0.00000 0.00066 0.00066 -1.87215 D25 -1.80225 0.00000 0.00000 -0.00012 -0.00012 -1.80237 D26 -1.89135 0.00001 0.00000 0.00026 0.00026 -1.89109 D27 -1.71396 0.00002 0.00000 -0.00021 -0.00021 -1.71417 D28 2.23521 -0.00001 0.00000 -0.00016 -0.00016 2.23505 D29 1.88209 -0.00002 0.00000 -0.00004 -0.00004 1.88204 D30 -0.00027 0.00000 0.00000 0.00016 0.00016 -0.00011 D31 1.03767 0.00002 0.00000 0.00009 0.00009 1.03776 D32 2.96236 0.00000 0.00000 0.00010 0.00010 2.96246 D33 1.06579 0.00001 0.00000 -0.00022 -0.00022 1.06558 D34 -0.16662 0.00000 0.00000 0.00021 0.00021 -0.16640 D35 3.01953 0.00001 0.00000 0.00112 0.00112 3.02065 D36 -1.35511 0.00003 0.00000 0.00036 0.00036 -1.35475 D37 0.00643 0.00000 0.00000 -0.00030 -0.00030 0.00613 D38 0.21474 0.00000 0.00000 -0.00026 -0.00026 0.21448 D39 -0.18412 0.00000 0.00000 0.00016 0.00016 -0.18396 D40 0.01898 0.00000 0.00000 -0.00034 -0.00034 0.01864 D41 0.04145 0.00000 0.00000 0.00011 0.00011 0.04156 D42 0.89266 -0.00003 0.00000 -0.00042 -0.00042 0.89224 D43 0.14802 0.00000 0.00000 -0.00002 -0.00002 0.14800 D44 0.17049 0.00001 0.00000 0.00043 0.00043 0.17092 D45 1.02171 -0.00002 0.00000 -0.00010 -0.00010 1.02160 D46 2.84254 0.00000 0.00000 0.00046 0.00046 2.84300 D47 2.86501 0.00001 0.00000 0.00091 0.00091 2.86592 D48 -2.56696 -0.00003 0.00000 0.00038 0.00038 -2.56658 D49 2.23582 -0.00002 0.00000 0.00180 0.00180 2.23762 D50 2.20746 -0.00002 0.00000 0.00121 0.00121 2.20867 D51 1.55471 0.00003 0.00000 0.00124 0.00124 1.55595 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.678081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8988 -DE/DX = 0.0 ! ! R3 R(1,8) 2.4018 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7114 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R10 R(5,7) 2.7651 -DE/DX = 0.0 ! ! R11 R(5,13) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,14) 1.1018 -DE/DX = 0.0 ! ! R13 R(8,9) 1.8582 -DE/DX = 0.0 ! ! R14 R(8,10) 2.5474 -DE/DX = 0.0 ! ! R15 R(11,12) 1.8525 -DE/DX = 0.0 ! ! R16 R(11,13) 2.4764 -DE/DX = 0.0 ! ! R17 R(11,14) 4.2838 -DE/DX = 0.0 ! ! R18 R(14,15) 3.1118 -DE/DX = 0.0 ! ! R19 R(14,16) 4.8337 -DE/DX = 0.0 ! ! A1 A(2,1,3) 26.6462 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 27.2444 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.876 -DE/DX = 0.0 ! ! A4 A(3,1,8) 46.8209 -DE/DX = -0.0001 ! ! A5 A(3,1,15) 80.026 -DE/DX = 0.0 ! ! A6 A(8,1,15) 115.4626 -DE/DX = 0.0 ! ! A7 A(1,3,4) 66.5253 -DE/DX = 0.0 ! ! A8 A(1,3,5) 51.0009 -DE/DX = 0.0 ! ! A9 A(4,3,5) 30.191 -DE/DX = 0.0 ! ! A10 A(3,4,11) 101.632 -DE/DX = 0.0 ! ! A11 A(3,4,12) 88.8663 -DE/DX = 0.0 ! ! A12 A(3,5,6) 89.8378 -DE/DX = 0.0 ! ! A13 A(3,5,7) 23.1394 -DE/DX = 0.0 ! ! A14 A(3,5,13) 122.9539 -DE/DX = 0.0 ! ! A15 A(6,5,7) 101.2997 -DE/DX = 0.0 ! ! A16 A(6,5,13) 118.3913 -DE/DX = 0.0 ! ! A17 A(7,5,13) 99.8622 -DE/DX = 0.0 ! ! A18 A(5,6,14) 118.4005 -DE/DX = 0.0 ! ! A19 A(1,8,9) 66.8799 -DE/DX = 0.0 ! ! A20 A(1,8,10) 25.4374 -DE/DX = 0.0 ! ! A21 A(9,8,10) 70.4387 -DE/DX = 0.0 ! ! A22 A(4,11,13) 60.1344 -DE/DX = 0.0 ! ! A23 A(4,11,14) 31.6846 -DE/DX = 0.0 ! ! A24 A(12,11,13) 90.7468 -DE/DX = 0.0 ! ! A25 A(12,11,14) 63.9259 -DE/DX = 0.0 ! ! A26 A(13,11,14) 29.2978 -DE/DX = 0.0 ! ! A27 A(5,13,11) 60.212 -DE/DX = 0.0 ! ! A28 A(6,14,11) 32.6662 -DE/DX = 0.0 ! ! A29 A(6,14,15) 25.3244 -DE/DX = 0.0 ! ! A30 A(6,14,16) 26.3235 -DE/DX = 0.0 ! ! A31 A(11,14,15) 57.9751 -DE/DX = 0.0 ! ! A32 A(11,14,16) 32.4538 -DE/DX = 0.0 ! ! A33 A(15,14,16) 41.6414 -DE/DX = 0.0 ! ! A34 A(1,15,14) 23.8602 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0396 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -149.4562 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -148.0762 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -117.4928 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) 72.1382 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 102.7215 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -35.5983 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -128.4682 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -66.8376 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -159.7076 -DE/DX = 0.0 ! ! D11 D(15,1,8,9) -22.0644 -DE/DX = 0.0 ! ! D12 D(15,1,8,10) -114.9344 -DE/DX = 0.0 ! ! D13 D(2,1,15,14) -118.5533 -DE/DX = 0.0 ! ! D14 D(3,1,15,14) -93.2735 -DE/DX = 0.0 ! ! D15 D(8,1,15,14) -124.7045 -DE/DX = 0.0 ! ! D16 D(1,3,4,11) 175.2911 -DE/DX = 0.0 ! ! D17 D(1,3,4,12) -69.6638 -DE/DX = 0.0 ! ! D18 D(5,3,4,11) 123.4514 -DE/DX = 0.0 ! ! D19 D(5,3,4,12) -121.5035 -DE/DX = 0.0 ! ! D20 D(1,3,5,6) 20.4751 -DE/DX = 0.0 ! ! D21 D(1,3,5,7) 140.8227 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) 144.8655 -DE/DX = 0.0 ! ! D23 D(4,3,5,6) 132.3483 -DE/DX = 0.0 ! ! D24 D(4,3,5,7) -107.3042 -DE/DX = 0.0 ! ! D25 D(4,3,5,13) -103.2613 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -108.3662 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -98.203 -DE/DX = 0.0 ! ! D28 D(3,5,6,14) 128.0679 -DE/DX = 0.0 ! ! D29 D(7,5,6,14) 107.8356 -DE/DX = 0.0 ! ! D30 D(13,5,6,14) -0.0156 -DE/DX = 0.0 ! ! D31 D(3,5,13,11) 59.4541 -DE/DX = 0.0 ! ! D32 D(6,5,13,11) 169.7307 -DE/DX = 0.0 ! ! D33 D(7,5,13,11) 61.0655 -DE/DX = 0.0 ! ! D34 D(5,6,14,11) -9.5464 -DE/DX = 0.0 ! ! D35 D(5,6,14,15) 173.0063 -DE/DX = 0.0 ! ! D36 D(5,6,14,16) -77.6421 -DE/DX = 0.0 ! ! D37 D(4,11,13,5) 0.3683 -DE/DX = 0.0 ! ! D38 D(12,11,13,5) 12.3035 -DE/DX = 0.0 ! ! D39 D(14,11,13,5) -10.5492 -DE/DX = 0.0 ! ! D40 D(4,11,14,6) 1.0875 -DE/DX = 0.0 ! ! D41 D(4,11,14,15) 2.3751 -DE/DX = 0.0 ! ! D42 D(4,11,14,16) 51.1459 -DE/DX = 0.0 ! ! D43 D(12,11,14,6) 8.481 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) 9.7686 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 58.5394 -DE/DX = 0.0 ! ! D46 D(13,11,14,6) 162.8655 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 164.1531 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -147.0761 -DE/DX = 0.0 ! ! D49 D(6,14,15,1) 128.1031 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) 126.4783 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 89.0783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422014 -1.401591 0.528125 2 6 0 -1.423391 -0.738037 -0.275228 3 6 0 -1.467819 0.644189 -0.275656 4 6 0 0.330714 1.425358 0.528526 5 6 0 1.241853 0.739049 -0.251445 6 6 0 1.286794 -0.657708 -0.251812 7 1 0 -1.309957 1.199265 -1.211679 8 1 0 -1.230358 -1.282482 -1.210939 9 1 0 -1.966802 -1.305451 0.494934 10 1 0 0.348519 -2.488426 0.383523 11 1 0 0.187278 2.505240 0.384244 12 1 0 0.026852 1.048245 1.517032 13 1 0 1.829353 1.282337 -1.008895 14 1 0 1.907731 -1.161866 -1.009629 15 1 0 0.094977 -1.045067 1.516891 16 1 0 -2.046760 1.175944 0.494008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119245 0.000000 3 C 2.898750 1.382940 0.000000 4 C 2.828424 2.898824 2.119353 0.000000 5 C 2.421199 3.047273 2.711440 1.381864 0.000000 6 C 1.381849 2.711476 3.046867 2.421195 1.397480 7 H 3.576463 2.154749 1.099622 2.402338 2.765064 8 H 2.401845 1.099653 2.154809 3.577021 3.334523 9 H 2.390981 1.100185 2.154969 3.568898 3.877181 10 H 1.098873 2.576331 3.680609 3.916510 3.408493 11 H 3.916521 3.680761 2.576495 1.098880 2.153059 12 H 2.671290 2.916540 2.368762 1.100768 2.167796 13 H 3.398015 3.898785 3.437473 2.151753 1.101839 14 H 2.151629 3.437346 3.898063 3.398034 2.152143 15 H 1.100782 2.368839 2.917044 2.671224 2.761414 16 H 3.569271 2.154909 1.100145 2.390770 3.400228 6 7 8 9 10 6 C 0.000000 7 H 3.333588 0.000000 8 H 2.765198 2.483023 0.000000 9 H 3.400455 3.101222 1.858193 0.000000 10 H 2.153030 4.346755 2.547442 2.602414 0.000000 11 H 3.408482 2.548382 4.347544 4.378776 4.996269 12 H 2.761619 3.042322 3.801932 3.249497 3.727782 13 H 2.152050 3.146949 3.997618 4.834144 4.283731 14 H 1.101828 3.996158 3.146851 4.158887 2.476242 15 H 2.167668 3.802099 3.042028 2.315843 1.852591 16 H 3.876997 1.858169 3.101164 2.482683 4.379175 11 12 13 14 15 11 H 0.000000 12 H 1.852506 0.000000 13 H 2.476438 3.111932 0.000000 14 H 4.283750 3.847898 2.445460 0.000000 15 H 3.727746 2.094421 3.847657 3.111755 0.000000 16 H 2.601922 2.315761 4.158641 4.833661 3.250572 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 0.382616 -1.414507 0.512182 2 6 0 -1.456717 -0.690365 -0.251802 3 6 0 -1.455438 0.692574 -0.252356 4 6 0 0.384826 1.413916 0.512335 5 6 0 1.255782 0.697805 -0.286520 6 6 0 1.254518 -0.699675 -0.286761 7 1 0 -1.299504 1.242061 -1.191992 8 1 0 -1.301972 -1.240960 -1.191023 9 1 0 -2.001879 -1.239450 0.530317 10 1 0 0.270146 -2.498328 0.370045 11 1 0 0.274084 2.497939 0.370328 12 1 0 0.090017 1.047124 1.507444 13 1 0 1.844474 1.221320 -1.056860 14 1 0 1.841995 -1.224138 -1.057367 15 1 0 0.088903 -1.047296 1.507476 16 1 0 -1.999784 1.243232 0.529169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766043 3.8580668 2.4540465 ********************************************************************** 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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165138 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 0.891988 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895386 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897606 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890067 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 0.878536 0.000000 0.000000 0.000000 14 H 0.000000 0.878538 0.000000 0.000000 15 H 0.000000 0.000000 0.890074 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken charges: 1 1 C -0.169164 2 C -0.212137 3 C -0.212129 4 C -0.169155 5 C -0.165101 6 C -0.165138 7 H 0.108012 8 H 0.108013 9 H 0.104614 10 H 0.102394 11 H 0.102386 12 H 0.109933 13 H 0.121464 14 H 0.121462 15 H 0.109926 16 H 0.104620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043155 2 C 0.000490 3 C 0.000503 4 C 0.043164 5 C -0.043637 6 C -0.043676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.421991893202D+02 E-N=-2.403659924134D+02 KE=-2.140088221641D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RAM1|ZDO|C6H10|DA1111|20-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,0.422014235,-1.4015911159,0.5281247438|C,-1.4233907117,-0 .738036525,-0.2752281258|C,-1.4678193656,0.6441892816,-0.2756561143|C, 0.3307140637,1.4253584655,0.5285259228|C,1.2418529563,0.7390493467,-0. 2514449132|C,1.286794178,-0.6577082005,-0.2518120009|H,-1.3099565841,1 .1992649789,-1.211678577|H,-1.2303575073,-1.2824819176,-1.2109388802|H ,-1.966802462,-1.3054511859,0.4949344426|H,0.3485194651,-2.4884262797, 0.3835228329|H,0.1872775193,2.505240428,0.3842443466|H,0.0268520641,1. 048245343,1.5170318082|H,1.8293534701,1.2823369581,-1.0088954244|H,1.9 077309529,-1.1618663741,-1.0096292397|H,0.0949774222,-1.0450670413,1.5 168907344|H,-2.046759696,1.1759438382,0.4940084442||Version=EM64W-G09R evD.01|State=1-A|HF=0.1116547|RMSD=6.651e-009|RMSF=1.710e-005|Dipole=- 0.2156704,-0.0069727,0.045168|PG=C01 [X(C6H10)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 11:59:43 2014. 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.422014235,-1.4015911159,0.5281247438 C,0,-1.4233907117,-0.738036525,-0.2752281258 C,0,-1.4678193656,0.6441892816,-0.2756561143 C,0,0.3307140637,1.4253584655,0.5285259228 C,0,1.2418529563,0.7390493467,-0.2514449132 C,0,1.286794178,-0.6577082005,-0.2518120009 H,0,-1.3099565841,1.1992649789,-1.211678577 H,0,-1.2303575073,-1.2824819176,-1.2109388802 H,0,-1.966802462,-1.3054511859,0.4949344426 H,0,0.3485194651,-2.4884262797,0.3835228329 H,0,0.1872775193,2.505240428,0.3842443466 H,0,0.0268520641,1.048245343,1.5170318082 H,0,1.8293534701,1.2823369581,-1.0088954244 H,0,1.9077309529,-1.1618663741,-1.0096292397 H,0,0.0949774222,-1.0450670413,1.5168907344 H,0,-2.046759696,1.1759438382,0.4940084442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.8988 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.4018 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(3,4) 2.1194 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.7114 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3975 calculate D2E/DX2 analytically ! ! R10 R(5,7) 2.7651 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.8582 calculate D2E/DX2 analytically ! ! R14 R(8,10) 2.5474 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.8525 calculate D2E/DX2 analytically ! ! R16 R(11,13) 2.4764 calculate D2E/DX2 analytically ! ! R17 R(11,14) 4.2838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 3.1118 calculate D2E/DX2 analytically ! ! R19 R(14,16) 4.8337 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 26.6462 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 27.2444 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.876 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 46.8209 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 80.026 calculate D2E/DX2 analytically ! ! A6 A(8,1,15) 115.4626 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 66.5253 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 51.0009 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 30.191 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 101.632 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 88.8663 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 89.8378 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 23.1394 calculate D2E/DX2 analytically ! ! A14 A(3,5,13) 122.9539 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 101.2997 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 118.3913 calculate D2E/DX2 analytically ! ! A17 A(7,5,13) 99.8622 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 118.4005 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 66.8799 calculate D2E/DX2 analytically ! ! A20 A(1,8,10) 25.4374 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 70.4387 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 60.1344 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 31.6846 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 90.7468 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 63.9259 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 29.2978 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 60.212 calculate D2E/DX2 analytically ! ! A28 A(6,14,11) 32.6662 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 25.3244 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 26.3235 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 57.9751 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 32.4538 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 41.6414 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 23.8602 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.9604 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -149.4562 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -148.0762 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -117.4928 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) 72.1382 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 102.7215 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -35.5983 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -128.4682 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -66.8376 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -159.7076 calculate D2E/DX2 analytically ! ! D11 D(15,1,8,9) -22.0644 calculate D2E/DX2 analytically ! ! D12 D(15,1,8,10) -114.9344 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,14) -118.5533 calculate D2E/DX2 analytically ! ! D14 D(3,1,15,14) -93.2735 calculate D2E/DX2 analytically ! ! D15 D(8,1,15,14) -124.7045 calculate D2E/DX2 analytically ! ! D16 D(1,3,4,11) 175.2911 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,12) -69.6638 calculate D2E/DX2 analytically ! ! D18 D(5,3,4,11) 123.4514 calculate D2E/DX2 analytically ! ! D19 D(5,3,4,12) -121.5035 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,6) 20.4751 calculate D2E/DX2 analytically ! ! D21 D(1,3,5,7) 140.8227 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,13) 144.8655 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,6) 132.3483 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,7) -107.3042 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,13) -103.2613 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -108.3662 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -98.203 calculate D2E/DX2 analytically ! ! D28 D(3,5,6,14) 128.0679 calculate D2E/DX2 analytically ! ! D29 D(7,5,6,14) 107.8356 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,14) -0.0156 calculate D2E/DX2 analytically ! ! D31 D(3,5,13,11) 59.4541 calculate D2E/DX2 analytically ! ! D32 D(6,5,13,11) 169.7307 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,11) 61.0655 calculate D2E/DX2 analytically ! ! D34 D(5,6,14,11) -9.5464 calculate D2E/DX2 analytically ! ! D35 D(5,6,14,15) 173.0063 calculate D2E/DX2 analytically ! ! D36 D(5,6,14,16) -77.6421 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,5) 0.3683 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,5) 12.3035 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,5) -10.5492 calculate D2E/DX2 analytically ! ! D40 D(4,11,14,6) 1.0875 calculate D2E/DX2 analytically ! ! D41 D(4,11,14,15) 2.3751 calculate D2E/DX2 analytically ! ! D42 D(4,11,14,16) 51.1459 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,6) 8.481 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 9.7686 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 58.5394 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,6) 162.8655 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 164.1531 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) -147.0761 calculate D2E/DX2 analytically ! ! D49 D(6,14,15,1) 128.1031 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) 126.4783 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 89.0783 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 0.422014 -1.401591 0.528125 2 6 0 -1.423391 -0.738037 -0.275228 3 6 0 -1.467819 0.644189 -0.275656 4 6 0 0.330714 1.425358 0.528526 5 6 0 1.241853 0.739049 -0.251445 6 6 0 1.286794 -0.657708 -0.251812 7 1 0 -1.309957 1.199265 -1.211679 8 1 0 -1.230358 -1.282482 -1.210939 9 1 0 -1.966802 -1.305451 0.494934 10 1 0 0.348519 -2.488426 0.383523 11 1 0 0.187278 2.505240 0.384244 12 1 0 0.026852 1.048245 1.517032 13 1 0 1.829353 1.282337 -1.008895 14 1 0 1.907731 -1.161866 -1.009629 15 1 0 0.094977 -1.045067 1.516891 16 1 0 -2.046760 1.175944 0.494008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119245 0.000000 3 C 2.898750 1.382940 0.000000 4 C 2.828424 2.898824 2.119353 0.000000 5 C 2.421199 3.047273 2.711440 1.381864 0.000000 6 C 1.381849 2.711476 3.046867 2.421195 1.397480 7 H 3.576463 2.154749 1.099622 2.402338 2.765064 8 H 2.401845 1.099653 2.154809 3.577021 3.334523 9 H 2.390981 1.100185 2.154969 3.568898 3.877181 10 H 1.098873 2.576331 3.680609 3.916510 3.408493 11 H 3.916521 3.680761 2.576495 1.098880 2.153059 12 H 2.671290 2.916540 2.368762 1.100768 2.167796 13 H 3.398015 3.898785 3.437473 2.151753 1.101839 14 H 2.151629 3.437346 3.898063 3.398034 2.152143 15 H 1.100782 2.368839 2.917044 2.671224 2.761414 16 H 3.569271 2.154909 1.100145 2.390770 3.400228 6 7 8 9 10 6 C 0.000000 7 H 3.333588 0.000000 8 H 2.765198 2.483023 0.000000 9 H 3.400455 3.101222 1.858193 0.000000 10 H 2.153030 4.346755 2.547442 2.602414 0.000000 11 H 3.408482 2.548382 4.347544 4.378776 4.996269 12 H 2.761619 3.042322 3.801932 3.249497 3.727782 13 H 2.152050 3.146949 3.997618 4.834144 4.283731 14 H 1.101828 3.996158 3.146851 4.158887 2.476242 15 H 2.167668 3.802099 3.042028 2.315843 1.852591 16 H 3.876997 1.858169 3.101164 2.482683 4.379175 11 12 13 14 15 11 H 0.000000 12 H 1.852506 0.000000 13 H 2.476438 3.111932 0.000000 14 H 4.283750 3.847898 2.445460 0.000000 15 H 3.727746 2.094421 3.847657 3.111755 0.000000 16 H 2.601922 2.315761 4.158641 4.833661 3.250572 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 0.382616 -1.414507 0.512182 2 6 0 -1.456717 -0.690365 -0.251802 3 6 0 -1.455438 0.692574 -0.252356 4 6 0 0.384826 1.413916 0.512335 5 6 0 1.255782 0.697805 -0.286520 6 6 0 1.254518 -0.699675 -0.286761 7 1 0 -1.299504 1.242061 -1.191992 8 1 0 -1.301972 -1.240960 -1.191023 9 1 0 -2.001879 -1.239450 0.530317 10 1 0 0.270146 -2.498328 0.370045 11 1 0 0.274084 2.497939 0.370328 12 1 0 0.090017 1.047124 1.507444 13 1 0 1.844474 1.221320 -1.056860 14 1 0 1.841995 -1.224138 -1.057367 15 1 0 0.088903 -1.047296 1.507476 16 1 0 -1.999784 1.243232 0.529169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766043 3.8580668 2.4540465 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 142.1991893202 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: "E:\Physical\Part 2 - Diels Alder\diels alder berny TSv2.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) = 0.111654676383 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-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=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.43D-08 Max=2.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.35D-09 Max=3.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165138 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 0.891988 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895386 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897606 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890067 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 0.878536 0.000000 0.000000 0.000000 14 H 0.000000 0.878538 0.000000 0.000000 15 H 0.000000 0.000000 0.890074 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken charges: 1 1 C -0.169164 2 C -0.212137 3 C -0.212129 4 C -0.169155 5 C -0.165101 6 C -0.165138 7 H 0.108012 8 H 0.108013 9 H 0.104614 10 H 0.102394 11 H 0.102386 12 H 0.109933 13 H 0.121464 14 H 0.121462 15 H 0.109926 16 H 0.104620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043155 2 C 0.000490 3 C 0.000503 4 C 0.043164 5 C -0.043637 6 C -0.043676 APT charges: 1 1 C -0.032850 2 C -0.129099 3 C -0.129058 4 C -0.032867 5 C -0.168904 6 C -0.168950 7 H 0.052437 8 H 0.052460 9 H 0.064614 10 H 0.067343 11 H 0.067338 12 H 0.044900 13 H 0.101542 14 H 0.101530 15 H 0.044896 16 H 0.064630 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079389 2 C -0.012024 3 C -0.011991 4 C 0.079370 5 C -0.067362 6 C -0.067420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.421991893202D+02 E-N=-2.403659924094D+02 KE=-2.140088221713D+01 Exact polarizability: 66.766 0.009 74.360 -8.392 0.009 41.024 Approx polarizability: 55.351 0.009 63.270 -7.301 0.007 28.361 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 --- -956.2011 -2.2504 -1.8539 -0.0770 -0.0032 0.0369 Low frequencies --- 1.1628 147.1761 246.6660 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288891 1.4048473 1.2377238 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 -- -956.2010 147.1761 246.6660 Red. masses -- 6.2254 1.9525 4.8561 Frc consts -- 3.3536 0.0249 0.1741 IR Inten -- 5.6207 0.2689 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 2 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 3 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 4 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 5 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 7 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 8 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 9 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 11 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 13 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 14 1 -0.12 0.05 -0.13 -0.02 0.09 -0.11 0.22 -0.03 0.09 15 1 -0.27 0.08 -0.16 0.10 -0.12 -0.02 0.07 -0.14 0.02 16 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3421 389.6957 422.0908 Red. masses -- 2.8227 2.8258 2.0644 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4642 0.0433 2.4944 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.16 -0.01 0.24 0.05 0.04 0.00 0.05 2 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 3 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 4 6 0.03 -0.03 0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 5 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 6 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 7 1 0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 8 1 0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 9 1 0.03 -0.01 -0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 10 1 0.05 0.01 0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 11 1 0.05 -0.01 0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 12 1 0.12 -0.12 0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 13 1 -0.38 0.02 -0.23 0.11 0.12 0.04 0.39 0.00 0.35 14 1 -0.38 -0.02 -0.23 0.11 -0.12 0.04 -0.39 0.01 -0.35 15 1 0.12 0.12 0.14 0.02 0.47 -0.02 0.28 0.02 0.12 16 1 0.03 0.01 -0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 506.0395 629.6466 685.2937 Red. masses -- 3.5563 2.0822 1.0990 Frc consts -- 0.5366 0.4864 0.3041 IR Inten -- 0.8491 0.5513 1.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 2 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 3 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 4 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 -0.01 5 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 7 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 8 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 9 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 10 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 11 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 12 1 -0.02 0.18 0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 13 1 0.25 0.06 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 14 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 10 11 12 A A A Frequencies -- 729.4788 816.7464 876.2293 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2798 0.3661 0.3675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 3 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 6 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 8 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 9 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 11 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 14 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.03 -0.01 -0.01 16 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1455 923.2143 938.3830 Red. masses -- 1.2154 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5560 IR Inten -- 2.2753 29.2188 0.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 2 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 3 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 4 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 5 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 6 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 8 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 9 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 10 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 12 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 13 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 14 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.3332 992.5268 1046.3181 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6986 IR Inten -- 4.6379 2.4817 1.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.02 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 6 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 8 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 9 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 10 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 11 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 13 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 14 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5094 1100.5731 1101.0672 Red. masses -- 1.5746 1.2079 1.3591 Frc consts -- 1.0992 0.8620 0.9708 IR Inten -- 0.1028 35.0314 0.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.01 0.04 -0.06 0.06 -0.03 2 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.02 -0.03 3 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 0.07 0.01 0.02 4 6 -0.04 0.09 -0.05 0.07 0.02 0.05 0.05 0.06 0.02 5 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 6 6 0.01 -0.06 -0.08 0.00 -0.01 -0.03 0.02 -0.04 -0.02 7 1 0.20 0.01 0.04 -0.37 -0.11 -0.12 -0.27 -0.03 -0.06 8 1 -0.20 0.01 -0.04 -0.33 0.10 -0.10 0.33 -0.05 0.08 9 1 -0.12 0.04 -0.06 -0.29 0.08 -0.14 0.30 -0.11 0.14 10 1 0.21 0.11 -0.36 -0.23 0.04 -0.12 0.40 0.00 0.00 11 1 -0.21 0.11 0.36 -0.29 -0.04 -0.12 -0.36 0.01 0.03 12 1 0.37 -0.22 -0.02 -0.35 -0.07 -0.12 -0.21 -0.18 -0.14 13 1 -0.01 -0.21 -0.02 0.01 0.04 0.00 0.00 -0.14 -0.04 14 1 0.01 -0.21 0.02 0.01 -0.06 0.01 0.00 -0.13 0.04 15 1 -0.37 -0.22 0.02 -0.32 0.04 -0.09 0.27 -0.19 0.15 16 1 0.12 0.04 0.06 -0.33 -0.10 -0.16 -0.25 -0.09 -0.12 22 23 24 A A A Frequencies -- 1170.5909 1208.2943 1267.9992 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0811 0.2402 0.4091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.05 0.01 0.05 0.00 -0.06 2 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.05 0.00 0.06 5 6 0.00 0.00 0.00 0.05 0.05 -0.03 0.01 0.04 -0.02 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 -0.01 0.04 0.02 7 1 0.03 0.45 0.15 0.03 0.01 0.01 0.01 0.00 0.00 8 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 -0.01 0.00 0.00 9 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 -0.05 0.02 -0.02 10 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 0.01 -0.05 11 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 0.01 0.05 12 1 0.07 0.03 0.03 -0.01 0.10 0.03 -0.12 0.18 0.10 13 1 0.01 0.00 0.00 -0.22 0.62 0.16 0.26 -0.56 -0.22 14 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 -0.26 -0.56 0.22 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 0.12 0.18 -0.10 16 1 -0.13 -0.47 0.10 0.04 0.01 0.02 0.05 0.02 0.02 25 26 27 A A A Frequencies -- 1353.6793 1370.8738 1393.0561 Red. masses -- 1.1961 1.2495 1.1026 Frc consts -- 1.2913 1.3835 1.2607 IR Inten -- 0.0216 0.4079 0.7339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 2 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 3 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 4 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 5 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 6 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 7 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 8 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 9 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 10 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 11 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.21 -0.03 -0.40 12 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 13 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 14 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 15 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 16 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 28 29 30 A A A Frequencies -- 1395.5664 1484.0994 1540.5494 Red. masses -- 1.1157 1.8382 3.7963 Frc consts -- 1.2802 2.3855 5.3084 IR Inten -- 0.2907 0.9731 3.6794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 2 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 3 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 4 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 5 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 6 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 7 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 9 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 11 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 12 1 -0.08 0.18 0.04 -0.03 0.42 0.07 0.19 0.02 0.08 13 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 15 1 0.08 0.18 -0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 16 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7297 1720.3950 3144.8445 Red. masses -- 6.6529 8.8674 1.0978 Frc consts -- 11.1917 15.4633 6.3969 IR Inten -- 3.8893 0.0620 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 2 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 3 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 4 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 5 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.37 8 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 11 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 12 1 0.07 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 13 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.05 -0.07 14 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.05 0.07 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1729 3150.6762 3174.4457 Red. masses -- 1.0938 1.0915 1.1089 Frc consts -- 6.3909 6.3838 6.5837 IR Inten -- 3.0282 0.7712 7.5115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 4 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.02 -0.02 0.02 0.08 -0.13 0.05 0.22 -0.34 8 1 0.00 -0.02 -0.02 -0.02 0.08 0.13 0.05 -0.22 -0.33 9 1 0.02 0.02 -0.03 -0.08 -0.09 0.12 0.28 0.30 -0.39 10 1 0.04 0.30 0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 11 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 0.00 0.04 -0.01 12 1 -0.16 -0.18 0.52 0.14 0.16 -0.45 0.00 0.00 0.00 13 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.05 -0.04 0.06 14 1 0.14 -0.13 -0.18 0.18 -0.17 -0.24 -0.02 0.02 0.03 15 1 -0.16 0.18 0.53 -0.14 0.16 0.45 0.00 -0.01 -0.02 16 1 0.02 -0.03 -0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6392 3183.5120 3187.3274 Red. masses -- 1.0850 1.0858 1.0504 Frc consts -- 6.4429 6.4837 6.2870 IR Inten -- 12.3453 42.3043 18.3635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 4 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 5 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 6 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.04 -0.01 -0.02 0.04 -0.09 -0.27 0.48 8 1 0.00 0.01 0.01 -0.01 0.02 0.04 -0.09 0.28 0.49 9 1 0.01 0.01 -0.01 0.05 0.05 -0.07 0.20 0.19 -0.30 10 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.08 -0.01 11 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 12 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.05 14 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.05 15 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 16 1 0.01 -0.01 -0.02 0.05 -0.05 -0.07 0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9705 3197.8943 3198.6664 Red. masses -- 1.0519 1.0550 1.0503 Frc consts -- 6.3303 6.3566 6.3317 IR Inten -- 2.6700 4.4003 40.2578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 3 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.16 0.28 -0.01 -0.02 0.05 -0.06 -0.20 0.35 8 1 0.05 -0.16 -0.28 -0.01 0.03 0.06 0.06 -0.19 -0.34 9 1 -0.14 -0.14 0.20 0.05 0.04 -0.06 -0.19 -0.18 0.27 10 1 0.05 0.47 0.07 0.07 0.62 0.09 -0.04 -0.35 -0.05 11 1 -0.05 0.47 -0.07 0.06 -0.60 0.08 0.04 -0.37 0.05 12 1 -0.08 -0.11 0.26 0.08 0.12 -0.28 0.06 0.09 -0.21 13 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 14 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 15 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 -0.06 0.08 0.20 16 1 0.14 -0.14 -0.21 0.04 -0.04 -0.05 0.19 -0.19 -0.28 ------------------- - 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 -- 412.36106 467.78382 735.41442 X 0.99964 0.00035 -0.02693 Y -0.00035 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37660 3.85807 2.45405 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.0 (Joules/Mol) 88.86855 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.75 354.90 391.84 560.68 607.29 (Kelvin) 728.08 905.92 985.98 1049.56 1175.11 1260.70 1318.13 1328.30 1350.12 1416.23 1428.02 1505.42 1566.12 1583.48 1584.19 1684.22 1738.46 1824.37 1947.64 1972.38 2004.29 2007.91 2135.29 2216.50 2431.14 2475.26 4524.72 4530.95 4533.11 4567.31 4567.59 4580.36 4585.85 4598.28 4601.05 4602.16 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207900D-51 -51.682147 -119.002540 Total V=0 0.287659D+14 13.458878 30.990213 Vib (Bot) 0.527573D-64 -64.277718 -148.004915 Vib (Bot) 1 0.137884D+01 0.139515 0.321245 Vib (Bot) 2 0.792482D+00 -0.101011 -0.232586 Vib (Bot) 3 0.708778D+00 -0.149490 -0.344213 Vib (Bot) 4 0.460796D+00 -0.336491 -0.774800 Vib (Bot) 5 0.415334D+00 -0.381603 -0.878673 Vib (Bot) 6 0.323038D+00 -0.490746 -1.129985 Vib (V=0) 0.729973D+01 0.863307 1.987838 Vib (V=0) 1 0.196670D+01 0.293738 0.676357 Vib (V=0) 2 0.143703D+01 0.157466 0.362579 Vib (V=0) 3 0.136739D+01 0.135892 0.312904 Vib (V=0) 4 0.117995D+01 0.071864 0.165473 Vib (V=0) 5 0.115000D+01 0.060698 0.139763 Vib (V=0) 6 0.109528D+01 0.039524 0.091007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129774 11.811741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006322 0.000004542 0.000025773 2 6 0.000027596 0.000040248 -0.000027790 3 6 0.000019951 -0.000067466 -0.000019333 4 6 0.000002149 0.000000275 -0.000006613 5 6 -0.000011050 -0.000003506 -0.000007126 6 6 0.000011830 -0.000004477 0.000007694 7 1 0.000003849 0.000001296 -0.000004971 8 1 -0.000010589 0.000014803 0.000003456 9 1 -0.000008786 -0.000012367 0.000014447 10 1 0.000000194 -0.000006886 0.000005741 11 1 0.000008258 0.000004772 0.000001126 12 1 -0.000000086 0.000000367 -0.000002791 13 1 -0.000008000 0.000005257 -0.000002805 14 1 0.000008300 0.000008916 -0.000011689 15 1 -0.000011582 -0.000015805 -0.000006747 16 1 -0.000025710 0.000030030 0.000031626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067466 RMS 0.000017100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064472 RMS 0.000016937 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 --- -0.12587 0.00260 0.00340 0.00519 0.00877 Eigenvalues --- 0.01101 0.01320 0.01424 0.01746 0.01889 Eigenvalues --- 0.02143 0.02914 0.03895 0.04275 0.04876 Eigenvalues --- 0.05375 0.05445 0.06096 0.07118 0.07198 Eigenvalues --- 0.07871 0.08712 0.09647 0.11797 0.16227 Eigenvalues --- 0.19138 0.22867 0.25612 0.26653 0.29270 Eigenvalues --- 0.32954 0.36379 0.45095 0.69300 0.82803 Eigenvalues --- 0.86720 1.67899 1.96556 2.33562 2.83340 Eigenvalues --- 3.72954 7.35059 Eigenvectors required to have negative eigenvalues: R1 R5 R6 R2 A11 1 0.61464 0.56044 0.23314 0.17774 -0.16107 R9 D31 D40 R19 R16 1 0.14200 0.11651 0.10636 -0.08285 -0.08281 Angle between quadratic step and forces= 82.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030160 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00479 0.00000 0.00000 0.00004 0.00004 4.00483 R2 5.47784 -0.00004 0.00000 0.00004 0.00004 5.47788 R3 4.53883 0.00000 0.00000 0.00057 0.00057 4.53940 R4 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 R5 4.00500 0.00002 0.00000 -0.00017 -0.00017 4.00483 R6 5.12388 -0.00002 0.00000 -0.00022 -0.00022 5.12366 R7 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R10 5.22521 0.00000 0.00000 -0.00001 -0.00001 5.22521 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.08215 -0.00002 0.00000 0.00003 0.00003 2.08218 R13 3.51148 0.00002 0.00000 0.00003 0.00003 3.51150 R14 4.81397 0.00001 0.00000 0.00127 0.00127 4.81524 R15 3.50073 0.00000 0.00000 0.00002 0.00002 3.50074 R16 4.67979 0.00000 0.00000 -0.00022 -0.00022 4.67957 R17 8.09511 -0.00001 0.00000 -0.00007 -0.00007 8.09505 R18 5.88037 0.00000 0.00000 0.00028 0.00028 5.88065 R19 9.13430 0.00005 0.00000 0.00028 0.00028 9.13457 A1 0.46506 -0.00005 0.00000 -0.00002 -0.00002 0.46505 A2 0.47550 -0.00003 0.00000 -0.00007 -0.00007 0.47543 A3 1.55118 0.00001 0.00000 -0.00011 -0.00011 1.55107 A4 0.81718 -0.00006 0.00000 -0.00007 -0.00007 0.81711 A5 1.39672 0.00003 0.00000 -0.00024 -0.00024 1.39647 A6 2.01520 -0.00002 0.00000 -0.00014 -0.00014 2.01506 A7 1.16109 0.00001 0.00000 0.00005 0.00005 1.16114 A8 0.89013 0.00002 0.00000 0.00002 0.00002 0.89016 A9 0.52693 0.00000 0.00000 0.00003 0.00003 0.52696 A10 1.77381 0.00001 0.00000 0.00011 0.00011 1.77392 A11 1.55101 0.00001 0.00000 0.00006 0.00006 1.55107 A12 1.56796 -0.00002 0.00000 0.00015 0.00015 1.56811 A13 0.40386 0.00001 0.00000 0.00001 0.00001 0.40387 A14 2.14595 -0.00001 0.00000 -0.00019 -0.00019 2.14576 A15 1.76801 -0.00001 0.00000 0.00033 0.00033 1.76834 A16 2.06632 0.00001 0.00000 0.00003 0.00003 2.06635 A17 1.74292 -0.00001 0.00000 -0.00022 -0.00022 1.74271 A18 2.06648 0.00000 0.00000 -0.00013 -0.00013 2.06635 A19 1.16727 0.00000 0.00000 -0.00021 -0.00021 1.16707 A20 0.44397 0.00002 0.00000 -0.00010 -0.00010 0.44386 A21 1.22939 0.00000 0.00000 -0.00040 -0.00040 1.22899 A22 1.04954 0.00000 0.00000 0.00005 0.00005 1.04959 A23 0.55300 -0.00001 0.00000 0.00004 0.00004 0.55304 A24 1.58383 0.00000 0.00000 0.00004 0.00004 1.58387 A25 1.11572 -0.00001 0.00000 0.00001 0.00001 1.11573 A26 0.51134 0.00001 0.00000 -0.00006 -0.00006 0.51129 A27 1.05090 0.00000 0.00000 0.00007 0.00007 1.05097 A28 0.57013 -0.00001 0.00000 0.00010 0.00010 0.57023 A29 0.44199 0.00002 0.00000 -0.00003 -0.00003 0.44196 A30 0.45943 -0.00002 0.00000 -0.00014 -0.00014 0.45929 A31 1.01186 0.00002 0.00000 0.00007 0.00007 1.01192 A32 0.56643 -0.00003 0.00000 0.00006 0.00006 0.56648 A33 0.72678 0.00000 0.00000 -0.00018 -0.00018 0.72660 A34 0.41644 0.00000 0.00000 -0.00013 -0.00013 0.41631 D1 3.14090 0.00001 0.00000 0.00069 0.00069 -3.14159 D2 -2.60850 0.00001 0.00000 0.00070 0.00070 -2.60781 D3 -2.58442 0.00000 0.00000 0.00063 0.00063 -2.58378 D4 -2.05064 0.00000 0.00000 0.00064 0.00064 -2.05000 D5 1.25905 0.00001 0.00000 0.00040 0.00040 1.25945 D6 1.79283 0.00001 0.00000 0.00040 0.00040 1.79323 D7 -0.62131 -0.00004 0.00000 -0.00008 -0.00008 -0.62139 D8 -2.24219 -0.00002 0.00000 0.00036 0.00036 -2.24183 D9 -1.16654 0.00000 0.00000 -0.00009 -0.00009 -1.16663 D10 -2.78742 0.00001 0.00000 0.00035 0.00035 -2.78707 D11 -0.38510 0.00000 0.00000 -0.00047 -0.00047 -0.38557 D12 -2.00598 0.00002 0.00000 -0.00003 -0.00003 -2.00601 D13 -2.06915 0.00003 0.00000 0.00030 0.00030 -2.06884 D14 -1.62793 -0.00001 0.00000 0.00024 0.00024 -1.62768 D15 -2.17650 0.00002 0.00000 0.00050 0.00050 -2.17601 D16 3.05941 0.00001 0.00000 -0.00005 -0.00005 3.05936 D17 -1.21586 0.00001 0.00000 -0.00002 -0.00002 -1.21588 D18 2.15463 0.00000 0.00000 -0.00002 -0.00002 2.15461 D19 -2.12064 0.00000 0.00000 0.00001 0.00001 -2.12063 D20 0.35736 0.00000 0.00000 -0.00014 -0.00014 0.35722 D21 2.45782 0.00001 0.00000 0.00041 0.00041 2.45823 D22 2.52838 0.00000 0.00000 -0.00007 -0.00007 2.52831 D23 2.30991 -0.00001 0.00000 -0.00009 -0.00009 2.30982 D24 -1.87281 0.00000 0.00000 0.00045 0.00045 -1.87236 D25 -1.80225 0.00000 0.00000 -0.00003 -0.00003 -1.80228 D26 -1.89135 0.00001 0.00000 0.00012 0.00012 -1.89123 D27 -1.71396 0.00002 0.00000 -0.00029 -0.00029 -1.71426 D28 2.23521 -0.00001 0.00000 0.00015 0.00015 2.23536 D29 1.88209 -0.00002 0.00000 0.00023 0.00023 1.88232 D30 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D31 1.03767 0.00002 0.00000 0.00005 0.00005 1.03772 D32 2.96236 0.00000 0.00000 0.00013 0.00013 2.96249 D33 1.06579 0.00001 0.00000 -0.00014 -0.00014 1.06566 D34 -0.16662 0.00000 0.00000 0.00028 0.00028 -0.16634 D35 3.01953 0.00001 0.00000 0.00031 0.00031 3.01984 D36 -1.35511 0.00003 0.00000 0.00016 0.00016 -1.35495 D37 0.00643 0.00000 0.00000 -0.00016 -0.00016 0.00627 D38 0.21474 0.00000 0.00000 -0.00016 -0.00016 0.21458 D39 -0.18412 0.00000 0.00000 0.00025 0.00025 -0.18387 D40 0.01898 0.00000 0.00000 -0.00002 -0.00002 0.01896 D41 0.04145 0.00000 0.00000 -0.00001 -0.00001 0.04144 D42 0.89266 -0.00003 0.00000 -0.00042 -0.00042 0.89224 D43 0.14802 0.00000 0.00000 0.00022 0.00022 0.14825 D44 0.17049 0.00001 0.00000 0.00024 0.00024 0.17073 D45 1.02171 -0.00002 0.00000 -0.00018 -0.00018 1.02153 D46 2.84254 0.00000 0.00000 0.00069 0.00069 2.84323 D47 2.86501 0.00001 0.00000 0.00070 0.00070 2.86571 D48 -2.56696 -0.00003 0.00000 0.00029 0.00029 -2.56667 D49 2.23582 -0.00002 0.00000 0.00032 0.00032 2.23614 D50 2.20746 -0.00002 0.00000 0.00029 0.00029 2.20776 D51 1.55471 0.00003 0.00000 0.00035 0.00035 1.55506 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.149289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8988 -DE/DX = 0.0 ! ! R3 R(1,8) 2.4018 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7114 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R10 R(5,7) 2.7651 -DE/DX = 0.0 ! ! R11 R(5,13) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,14) 1.1018 -DE/DX = 0.0 ! ! R13 R(8,9) 1.8582 -DE/DX = 0.0 ! ! R14 R(8,10) 2.5474 -DE/DX = 0.0 ! ! R15 R(11,12) 1.8525 -DE/DX = 0.0 ! ! R16 R(11,13) 2.4764 -DE/DX = 0.0 ! ! R17 R(11,14) 4.2838 -DE/DX = 0.0 ! ! R18 R(14,15) 3.1118 -DE/DX = 0.0 ! ! R19 R(14,16) 4.8337 -DE/DX = 0.0 ! ! A1 A(2,1,3) 26.6462 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 27.2444 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.876 -DE/DX = 0.0 ! ! A4 A(3,1,8) 46.8209 -DE/DX = -0.0001 ! ! A5 A(3,1,15) 80.026 -DE/DX = 0.0 ! ! A6 A(8,1,15) 115.4626 -DE/DX = 0.0 ! ! A7 A(1,3,4) 66.5253 -DE/DX = 0.0 ! ! A8 A(1,3,5) 51.0009 -DE/DX = 0.0 ! ! A9 A(4,3,5) 30.191 -DE/DX = 0.0 ! ! A10 A(3,4,11) 101.632 -DE/DX = 0.0 ! ! A11 A(3,4,12) 88.8663 -DE/DX = 0.0 ! ! A12 A(3,5,6) 89.8378 -DE/DX = 0.0 ! ! A13 A(3,5,7) 23.1394 -DE/DX = 0.0 ! ! A14 A(3,5,13) 122.9539 -DE/DX = 0.0 ! ! A15 A(6,5,7) 101.2997 -DE/DX = 0.0 ! ! A16 A(6,5,13) 118.3913 -DE/DX = 0.0 ! ! A17 A(7,5,13) 99.8622 -DE/DX = 0.0 ! ! A18 A(5,6,14) 118.4005 -DE/DX = 0.0 ! ! A19 A(1,8,9) 66.8799 -DE/DX = 0.0 ! ! A20 A(1,8,10) 25.4374 -DE/DX = 0.0 ! ! A21 A(9,8,10) 70.4387 -DE/DX = 0.0 ! ! A22 A(4,11,13) 60.1344 -DE/DX = 0.0 ! ! A23 A(4,11,14) 31.6846 -DE/DX = 0.0 ! ! A24 A(12,11,13) 90.7468 -DE/DX = 0.0 ! ! A25 A(12,11,14) 63.9259 -DE/DX = 0.0 ! ! A26 A(13,11,14) 29.2978 -DE/DX = 0.0 ! ! A27 A(5,13,11) 60.212 -DE/DX = 0.0 ! ! A28 A(6,14,11) 32.6662 -DE/DX = 0.0 ! ! A29 A(6,14,15) 25.3244 -DE/DX = 0.0 ! ! A30 A(6,14,16) 26.3235 -DE/DX = 0.0 ! ! A31 A(11,14,15) 57.9751 -DE/DX = 0.0 ! ! A32 A(11,14,16) 32.4538 -DE/DX = 0.0 ! ! A33 A(15,14,16) 41.6414 -DE/DX = 0.0 ! ! A34 A(1,15,14) 23.8602 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0396 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -149.4562 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -148.0762 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -117.4928 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) 72.1382 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 102.7215 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -35.5983 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -128.4682 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -66.8376 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -159.7076 -DE/DX = 0.0 ! ! D11 D(15,1,8,9) -22.0644 -DE/DX = 0.0 ! ! D12 D(15,1,8,10) -114.9344 -DE/DX = 0.0 ! ! D13 D(2,1,15,14) -118.5533 -DE/DX = 0.0 ! ! D14 D(3,1,15,14) -93.2735 -DE/DX = 0.0 ! ! D15 D(8,1,15,14) -124.7045 -DE/DX = 0.0 ! ! D16 D(1,3,4,11) 175.2911 -DE/DX = 0.0 ! ! D17 D(1,3,4,12) -69.6638 -DE/DX = 0.0 ! ! D18 D(5,3,4,11) 123.4514 -DE/DX = 0.0 ! ! D19 D(5,3,4,12) -121.5035 -DE/DX = 0.0 ! ! D20 D(1,3,5,6) 20.4751 -DE/DX = 0.0 ! ! D21 D(1,3,5,7) 140.8227 -DE/DX = 0.0 ! ! D22 D(1,3,5,13) 144.8655 -DE/DX = 0.0 ! ! D23 D(4,3,5,6) 132.3483 -DE/DX = 0.0 ! ! D24 D(4,3,5,7) -107.3042 -DE/DX = 0.0 ! ! D25 D(4,3,5,13) -103.2613 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -108.3662 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -98.203 -DE/DX = 0.0 ! ! D28 D(3,5,6,14) 128.0679 -DE/DX = 0.0 ! ! D29 D(7,5,6,14) 107.8356 -DE/DX = 0.0 ! ! D30 D(13,5,6,14) -0.0156 -DE/DX = 0.0 ! ! D31 D(3,5,13,11) 59.4541 -DE/DX = 0.0 ! ! D32 D(6,5,13,11) 169.7307 -DE/DX = 0.0 ! ! D33 D(7,5,13,11) 61.0655 -DE/DX = 0.0 ! ! D34 D(5,6,14,11) -9.5464 -DE/DX = 0.0 ! ! D35 D(5,6,14,15) 173.0063 -DE/DX = 0.0 ! ! D36 D(5,6,14,16) -77.6421 -DE/DX = 0.0 ! ! D37 D(4,11,13,5) 0.3683 -DE/DX = 0.0 ! ! D38 D(12,11,13,5) 12.3035 -DE/DX = 0.0 ! ! D39 D(14,11,13,5) -10.5492 -DE/DX = 0.0 ! ! D40 D(4,11,14,6) 1.0875 -DE/DX = 0.0 ! ! D41 D(4,11,14,15) 2.3751 -DE/DX = 0.0 ! ! D42 D(4,11,14,16) 51.1459 -DE/DX = 0.0 ! ! D43 D(12,11,14,6) 8.481 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) 9.7686 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 58.5394 -DE/DX = 0.0 ! ! D46 D(13,11,14,6) 162.8655 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 164.1531 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -147.0761 -DE/DX = 0.0 ! ! D49 D(6,14,15,1) 128.1031 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) 126.4783 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 89.0783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RAM1|ZDO|C6H10|DA1111|20-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.422014235,-1.4015911159,0.5281247438|C,-1.423 3907117,-0.738036525,-0.2752281258|C,-1.4678193656,0.6441892816,-0.275 6561143|C,0.3307140637,1.4253584655,0.5285259228|C,1.2418529563,0.7390 493467,-0.2514449132|C,1.286794178,-0.6577082005,-0.2518120009|H,-1.30 99565841,1.1992649789,-1.211678577|H,-1.2303575073,-1.2824819176,-1.21 09388802|H,-1.966802462,-1.3054511859,0.4949344426|H,0.3485194651,-2.4 884262797,0.3835228329|H,0.1872775193,2.505240428,0.3842443466|H,0.026 8520641,1.048245343,1.5170318082|H,1.8293534701,1.2823369581,-1.008895 4244|H,1.9077309529,-1.1618663741,-1.0096292397|H,0.0949774222,-1.0450 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 11:59:47 2014.