Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5600. 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 13-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\FINAL TS OPT v2\Reactants\tsv2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 -0.28105 -1.3404 -0.69743 H -1.08362 -1.95139 -1.14912 C -0.28105 -1.3404 0.69743 H -1.08362 -1.95139 1.14912 C 0.55308 -0.60819 1.51652 H 1.38066 -0.01085 1.1128 C 0.53187 -0.59384 -1.51522 H 1.35944 0.0035 -1.1115 H 0.48189 -0.61971 2.61194 H 0.46067 -0.60535 -2.61064 C -0.35679 1.41438 1.08182 H 0.55641 2.14721 1.15835 H -0.99165 1.14069 1.23227 C -0.36536 1.43375 -1.07764 H -0.97043 1.12634 -1.23357 H 0.54784 2.16659 -1.15417 Add virtual bond connecting atoms C11 and C5 Dist= 4.27D+00. Add virtual bond connecting atoms C11 and H6 Dist= 4.25D+00. Add virtual bond connecting atoms H12 and H6 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and C5 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3949 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3737 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3794 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0978 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.26 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.3507 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2474 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.3106 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.26 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1734 calculate D2E/DX2 analytically ! ! R16 R(11,13) 0.7075 calculate D2E/DX2 analytically ! ! R17 R(11,14) 2.1596 calculate D2E/DX2 analytically ! ! R18 R(14,15) 0.6964 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1233 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1358 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 126.5364 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.1233 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 126.4266 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.3327 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.763 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 123.2109 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 96.7409 calculate D2E/DX2 analytically ! ! A10 A(3,5,13) 85.7413 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 114.9384 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 92.6425 calculate D2E/DX2 analytically ! ! A13 A(9,5,11) 100.0908 calculate D2E/DX2 analytically ! ! A14 A(9,5,13) 94.925 calculate D2E/DX2 analytically ! ! A15 A(5,6,12) 103.42 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 121.5339 calculate D2E/DX2 analytically ! ! A17 A(1,7,10) 123.3646 calculate D2E/DX2 analytically ! ! A18 A(1,7,14) 97.8963 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 114.9384 calculate D2E/DX2 analytically ! ! A20 A(8,7,14) 74.9216 calculate D2E/DX2 analytically ! ! A21 A(10,7,14) 100.1873 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 103.4775 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 101.6518 calculate D2E/DX2 analytically ! ! A24 A(6,11,13) 116.4522 calculate D2E/DX2 analytically ! ! A25 A(6,11,14) 91.2917 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 157.828 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 93.5949 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 102.2709 calculate D2E/DX2 analytically ! ! A29 A(7,14,11) 100.6021 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 84.5806 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 103.8111 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 102.9083 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 93.8835 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 159.6079 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -176.0044 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 174.7179 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -1.2865 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -178.1609 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) -3.0397 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 104.726 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 7.359 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,10) -177.5198 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,14) -69.7541 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -5.9686 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 177.6093 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 70.856 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,13) 84.5053 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,6) 178.2146 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) 1.7925 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,11) -104.9607 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,13) -91.3114 calculate D2E/DX2 analytically ! ! D19 D(3,5,6,12) 101.8335 calculate D2E/DX2 analytically ! ! D20 D(9,5,6,12) -81.4674 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 15.2078 calculate D2E/DX2 analytically ! ! D22 D(3,5,11,12) -147.3893 calculate D2E/DX2 analytically ! ! D23 D(3,5,11,14) -50.7709 calculate D2E/DX2 analytically ! ! D24 D(9,5,11,12) 87.0732 calculate D2E/DX2 analytically ! ! D25 D(9,5,11,14) -176.3084 calculate D2E/DX2 analytically ! ! D26 D(1,7,14,11) 50.2084 calculate D2E/DX2 analytically ! ! D27 D(1,7,14,15) -51.9453 calculate D2E/DX2 analytically ! ! D28 D(1,7,14,16) 146.9257 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -70.4201 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) -172.5738 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) 26.2972 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 176.2978 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 74.1441 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -86.9849 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,7) 0.3519 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 87.1602 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -104.4889 calculate D2E/DX2 analytically ! ! D38 D(6,11,14,7) 26.7726 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,15) 113.5809 calculate D2E/DX2 analytically ! ! D40 D(6,11,14,16) -78.0682 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) 104.9118 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -168.2799 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.071 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,7) -90.6717 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) -3.8634 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) 164.4875 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 -0.281048 -1.340401 -0.697430 2 1 0 -1.083616 -1.951385 -1.149122 3 6 0 -0.281048 -1.340401 0.697430 4 1 0 -1.083616 -1.951385 1.149122 5 6 0 0.553083 -0.608189 1.516524 6 1 0 1.380657 -0.010854 1.112804 7 6 0 0.531868 -0.593838 -1.515223 8 1 0 1.359442 0.003498 -1.111503 9 1 0 0.481886 -0.619707 2.611939 10 1 0 0.460671 -0.605355 -2.610638 11 6 0 -0.356788 1.414375 1.081822 12 1 0 0.556411 2.147213 1.158349 13 1 0 -0.991649 1.140692 1.232267 14 6 0 -0.365360 1.433748 -1.077642 15 1 0 -0.970434 1.126340 -1.233567 16 1 0 0.547839 2.166586 -1.154169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105189 0.000000 3 C 1.394860 2.104084 0.000000 4 H 2.104084 2.298245 1.105189 0.000000 5 C 2.476591 3.404208 1.379429 2.148940 0.000000 6 H 2.793905 3.867119 2.168293 3.136817 1.097578 7 C 1.373673 2.141671 2.472656 3.398744 3.031856 8 H 2.160724 3.129139 2.787384 3.860120 2.816186 9 H 3.471799 4.285994 2.183303 2.522696 1.097786 10 H 2.179635 2.516476 3.468970 4.281638 4.128198 11 C 3.280285 4.102894 2.782497 3.444002 2.260000 12 H 4.038404 4.981227 3.616247 4.414554 2.778587 13 H 3.222500 3.903897 2.635683 3.094562 2.350656 14 C 2.801352 3.461232 3.294524 4.115033 3.426768 15 H 2.616775 3.080963 3.207618 3.893894 3.590641 16 H 3.632440 4.429374 4.051472 4.992442 3.851234 6 7 8 9 10 6 H 0.000000 7 C 2.822559 0.000000 8 H 2.224455 1.097578 0.000000 9 H 1.850917 4.127546 3.875888 0.000000 10 H 3.881214 1.097786 1.850917 5.222639 0.000000 11 C 2.247433 3.401070 3.121971 2.679948 4.287402 12 H 2.310565 3.829093 3.223757 3.126391 4.668090 13 H 2.639728 3.588649 3.509145 2.678396 4.463836 14 C 3.151746 2.260000 2.240916 4.306681 2.681482 15 H 3.510883 2.301142 2.589208 4.466075 2.634986 16 H 3.251768 2.783981 2.310729 4.685225 3.132500 11 12 13 14 15 11 C 0.000000 12 H 1.173389 0.000000 13 H 0.707520 1.847982 0.000000 14 C 2.159568 2.521577 2.411181 0.000000 15 H 2.412583 3.015742 2.465967 0.696366 0.000000 16 H 2.526623 2.312615 3.019528 1.173389 1.842163 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 0.508848 -1.318009 -0.306407 2 1 0 0.872621 -1.963635 -1.126333 3 6 0 -0.870360 -1.109773 -0.313862 4 1 0 -1.399836 -1.620535 -1.138617 5 6 0 -1.579668 -0.290500 0.539659 6 1 0 -1.099916 0.213136 1.388697 7 6 0 1.420417 -0.728243 0.535136 8 1 0 1.101789 -0.104066 1.379859 9 1 0 -2.663779 -0.136076 0.462266 10 1 0 2.502552 -0.900884 0.469453 11 6 0 -0.839111 1.672515 -0.300428 12 1 0 -0.814899 2.379026 0.636106 13 1 0 -1.022165 1.444773 -0.944795 14 6 0 1.299097 1.369552 -0.296812 15 1 0 1.413645 1.061792 -0.910887 16 1 0 1.474646 2.053214 0.640540 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6161090 3.5857716 2.1106994 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 138.9044072695 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) = 0.668849903728 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 1.0316 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=1.74D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.18D-03 Max=4.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.14D-03 Max=1.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.07D-05 Max=8.92D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.37D-05 Max=4.13D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.02D-06 Max=5.91D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-06 Max=7.82D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 48 RMS=2.42D-07 Max=2.35D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 28 RMS=5.46D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 1 RMS=1.19D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=1.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.33752 -1.12084 -1.08164 -0.92063 -0.89150 Alpha occ. eigenvalues -- -0.69505 -0.61505 -0.57888 -0.53717 -0.51935 Alpha occ. eigenvalues -- -0.50388 -0.44372 -0.44053 -0.43792 -0.34232 Alpha occ. eigenvalues -- -0.33329 -0.27147 Alpha virt. eigenvalues -- -0.01913 0.02127 0.04020 0.09477 0.14454 Alpha virt. eigenvalues -- 0.15038 0.15247 0.15612 0.16108 0.16850 Alpha virt. eigenvalues -- 0.19032 0.19083 0.20609 0.21914 0.22214 Alpha virt. eigenvalues -- 0.24911 0.25155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152644 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.883947 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155216 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885993 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.186300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887041 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885952 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.278700 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858070 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.872967 0.000000 0.000000 0.000000 14 C 0.000000 4.278811 0.000000 0.000000 15 H 0.000000 0.000000 0.871568 0.000000 16 H 0.000000 0.000000 0.000000 0.856029 Mulliken charges: 1 1 C -0.152644 2 H 0.116053 3 C -0.155216 4 H 0.116789 5 C -0.177371 6 H 0.114007 7 C -0.186300 8 H 0.112959 9 H 0.113821 10 H 0.114048 11 C -0.278700 12 H 0.141930 13 H 0.127033 14 C -0.278811 15 H 0.128432 16 H 0.143971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036591 3 C -0.038427 5 C 0.050457 7 C 0.040707 11 C -0.009738 14 C -0.006408 APT charges: 1 1 C -0.152644 2 H 0.116053 3 C -0.155216 4 H 0.116789 5 C -0.177371 6 H 0.114007 7 C -0.186300 8 H 0.112959 9 H 0.113821 10 H 0.114048 11 C -0.278700 12 H 0.141930 13 H 0.127033 14 C -0.278811 15 H 0.128432 16 H 0.143971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036591 3 C -0.038427 5 C 0.050457 7 C 0.040707 11 C -0.009738 14 C -0.006408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0904 Y= 0.8079 Z= 0.3684 Tot= 0.8925 N-N= 1.389044072695D+02 E-N=-2.331650208322D+02 KE=-2.116455880654D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.517 -1.428 88.350 -0.479 -2.578 28.656 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 -0.007669284 -0.009738236 0.013189208 2 1 0.001566535 -0.000976998 -0.004286800 3 6 -0.002187672 -0.008462797 -0.009657828 4 1 0.001866823 -0.000444725 0.004516299 5 6 -0.013750569 0.051100274 -0.008122703 6 1 0.011135918 -0.011262174 -0.000660266 7 6 -0.006284201 0.050972654 0.004093217 8 1 0.011538896 -0.010656561 0.000288623 9 1 -0.001119433 -0.003986627 -0.002371077 10 1 -0.001205495 -0.003702276 0.002266315 11 6 0.560455978 0.204369464 -0.236248636 12 1 -0.046163435 -0.031286443 0.009146141 13 1 -0.510693335 -0.198937357 0.136011941 14 6 0.572226027 0.244205427 0.249609792 15 1 -0.523495609 -0.239815830 -0.148800387 16 1 -0.046221144 -0.031377794 -0.008973838 ------------------------------------------------------------------- Cartesian Forces: Max 0.572226027 RMS 0.179505054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.594049799 RMS 0.080956037 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 --- -0.09006 -0.01368 -0.00863 -0.00188 0.00449 Eigenvalues --- 0.00754 0.00944 0.00959 0.01299 0.01439 Eigenvalues --- 0.01633 0.01780 0.01852 0.01896 0.02289 Eigenvalues --- 0.02763 0.02866 0.03238 0.04338 0.04937 Eigenvalues --- 0.05160 0.05747 0.06484 0.06894 0.07581 Eigenvalues --- 0.09749 0.12138 0.12462 0.13823 0.22461 Eigenvalues --- 0.24919 0.29823 0.34848 0.35002 0.35585 Eigenvalues --- 0.36359 0.37261 0.47711 0.61367 0.67709 Eigenvalues --- 1.25642 1.47612 Eigenvectors required to have negative eigenvalues: R14 R17 R8 A24 A28 1 -0.50655 0.47281 -0.36657 0.20360 -0.16447 D46 D44 A20 A15 D42 1 -0.15892 -0.14937 0.13916 -0.13614 0.12447 RFO step: Lambda0=2.919940423D-03 Lambda=-3.98126465D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02617763 RMS(Int)= 0.00179738 Iteration 2 RMS(Cart)= 0.00112096 RMS(Int)= 0.00083594 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00083590 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08850 0.00115 0.00000 0.00014 0.00014 2.08864 R2 2.63590 -0.01128 0.00000 -0.01751 -0.01763 2.61828 R3 2.59587 0.01419 0.00000 0.01417 0.01386 2.60972 R4 2.08850 0.00074 0.00000 0.00088 0.00088 2.08939 R5 2.60674 -0.00500 0.00000 0.01262 0.01280 2.61954 R6 2.07412 0.01550 0.00000 0.00405 0.00463 2.07876 R7 2.07452 -0.00225 0.00000 -0.00133 -0.00133 2.07319 R8 4.27078 -0.02338 0.00000 -0.08124 -0.08183 4.18895 R9 4.44210 0.07612 0.00000 0.00740 0.00747 4.44957 R10 4.24703 -0.04386 0.00000 -0.02076 -0.02025 4.22679 R11 4.36633 -0.02295 0.00000 -0.05067 -0.05074 4.31559 R12 2.07412 0.00301 0.00000 0.00113 0.00113 2.07525 R13 2.07452 -0.00214 0.00000 -0.00101 -0.00101 2.07350 R14 4.27078 -0.02769 0.00000 -0.07013 -0.07063 4.20015 R15 2.21738 -0.04845 0.00000 -0.01273 -0.01248 2.20491 R16 1.33702 0.49325 0.00000 0.08124 0.08178 1.41880 R17 4.08099 -0.09608 0.00000 -0.15246 -0.15234 3.92865 R18 1.31594 0.59405 0.00000 0.08889 0.08889 1.40484 R19 2.21738 -0.05498 0.00000 -0.02210 -0.02210 2.19529 A1 1.99183 0.00421 0.00000 0.00684 0.00703 1.99886 A2 2.07931 -0.00271 0.00000 -0.00268 -0.00245 2.07686 A3 2.20848 -0.00143 0.00000 -0.00511 -0.00560 2.20288 A4 1.99183 0.01248 0.00000 0.00677 0.00674 1.99857 A5 2.20656 -0.01456 0.00000 -0.00042 -0.00038 2.20618 A6 2.08275 0.00197 0.00000 -0.00704 -0.00711 2.07564 A7 2.12517 -0.00121 0.00000 -0.00110 -0.00173 2.12344 A8 2.15044 -0.00488 0.00000 -0.00247 -0.00263 2.14781 A9 1.68845 0.01552 0.00000 -0.01049 -0.01121 1.67724 A10 1.49647 -0.05160 0.00000 0.00447 0.00673 1.50319 A11 2.00605 0.00499 0.00000 0.00182 0.00210 2.00815 A12 1.61692 0.09685 0.00000 0.04791 0.04639 1.66330 A13 1.74691 0.01517 0.00000 0.01718 0.01754 1.76445 A14 1.65675 -0.02231 0.00000 -0.02228 -0.02318 1.63358 A15 1.80502 -0.00302 0.00000 -0.02958 -0.03027 1.77475 A16 2.12117 0.00622 0.00000 0.00035 0.00009 2.12126 A17 2.15312 -0.00839 0.00000 -0.00522 -0.00511 2.14801 A18 1.70861 0.00781 0.00000 -0.00328 -0.00374 1.70487 A19 2.00605 0.00129 0.00000 0.00290 0.00270 2.00876 A20 1.30763 0.00249 0.00000 0.02249 0.02257 1.33020 A21 1.74860 0.00216 0.00000 0.00736 0.00764 1.75623 A22 1.80602 0.01929 0.00000 -0.00693 -0.00749 1.79853 A23 1.77416 0.01483 0.00000 0.03465 0.03512 1.80928 A24 2.03247 -0.02127 0.00000 0.06334 0.05741 2.08989 A25 1.59334 0.01075 0.00000 0.03302 0.03277 1.62611 A26 2.75462 -0.00871 0.00000 -0.11680 -0.11614 2.63847 A27 1.63354 0.00316 0.00000 0.00122 0.00116 1.63470 A28 1.78496 0.01178 0.00000 0.09094 0.08884 1.87381 A29 1.75584 0.00111 0.00000 0.00568 0.00579 1.76162 A30 1.47621 0.00355 0.00000 0.02580 0.02565 1.50186 A31 1.81185 -0.00038 0.00000 -0.01580 -0.01595 1.79589 A32 1.79609 0.00752 0.00000 0.02196 0.02174 1.81783 A33 1.63858 0.00046 0.00000 0.01023 0.01037 1.64895 A34 2.78568 -0.00938 0.00000 -0.03683 -0.03681 2.74887 D1 0.00000 0.00713 0.00000 -0.00321 -0.00298 -0.00298 D2 -3.07186 0.00888 0.00000 0.00883 0.00899 -3.06287 D3 3.04940 0.00784 0.00000 -0.01555 -0.01528 3.03413 D4 -0.02245 0.00958 0.00000 -0.00352 -0.00331 -0.02577 D5 -3.10949 0.01313 0.00000 0.02502 0.02503 -3.08446 D6 -0.05305 0.00008 0.00000 -0.00432 -0.00418 -0.05723 D7 1.82781 0.00553 0.00000 0.00059 0.00079 1.82860 D8 0.12844 0.01206 0.00000 0.03749 0.03739 0.16583 D9 -3.09831 -0.00099 0.00000 0.00814 0.00818 -3.09013 D10 -1.21744 0.00446 0.00000 0.01306 0.01315 -1.20429 D11 -0.10417 -0.02313 0.00000 -0.04855 -0.04814 -0.15231 D12 3.09987 -0.00096 0.00000 -0.01289 -0.01255 3.08731 D13 1.23667 -0.02933 0.00000 -0.02581 -0.02535 1.21132 D14 1.47490 0.05915 0.00000 0.01074 0.01066 1.48555 D15 3.11043 -0.02163 0.00000 -0.03646 -0.03621 3.07422 D16 0.03129 0.00054 0.00000 -0.00080 -0.00062 0.03066 D17 -1.83191 -0.02783 0.00000 -0.01371 -0.01342 -1.84533 D18 -1.59368 0.06065 0.00000 0.02283 0.02259 -1.57110 D19 1.77733 0.01076 0.00000 0.00222 0.00243 1.77976 D20 -1.42187 -0.01001 0.00000 -0.03081 -0.03064 -1.45252 D21 0.26543 0.01166 0.00000 -0.03261 -0.03397 0.23145 D22 -2.57243 -0.00618 0.00000 0.00123 0.00069 -2.57174 D23 -0.88612 0.00563 0.00000 0.01007 0.00930 -0.87682 D24 1.51971 -0.00988 0.00000 0.00233 0.00217 1.52188 D25 -3.07716 0.00192 0.00000 0.01117 0.01078 -3.06638 D26 0.87630 0.00928 0.00000 0.00784 0.00769 0.88399 D27 -0.90662 0.00108 0.00000 -0.01862 -0.01874 -0.92536 D28 2.56434 0.00998 0.00000 0.01670 0.01660 2.58094 D29 -1.22906 0.00464 0.00000 0.00668 0.00664 -1.22242 D30 -3.01198 -0.00356 0.00000 -0.01978 -0.01980 -3.03178 D31 0.45897 0.00534 0.00000 0.01554 0.01554 0.47452 D32 3.07698 0.00357 0.00000 0.00347 0.00337 3.08034 D33 1.29406 -0.00464 0.00000 -0.02300 -0.02307 1.27099 D34 -1.51817 0.00426 0.00000 0.01233 0.01227 -1.50590 D35 0.00614 -0.01396 0.00000 -0.00902 -0.00845 -0.00231 D36 1.52123 -0.00871 0.00000 0.02292 0.02362 1.54485 D37 -1.82368 -0.01380 0.00000 0.00433 0.00495 -1.81872 D38 0.46727 -0.00656 0.00000 -0.00008 0.00055 0.46782 D39 1.98236 -0.00131 0.00000 0.03185 0.03262 2.01498 D40 -1.36255 -0.00640 0.00000 0.01326 0.01395 -1.34859 D41 1.83106 0.00835 0.00000 -0.01176 -0.01156 1.81950 D42 -2.93704 0.01359 0.00000 0.02018 0.02051 -2.91653 D43 0.00124 0.00851 0.00000 0.00159 0.00184 0.00308 D44 -1.58252 0.01101 0.00000 -0.08655 -0.08837 -1.67089 D45 -0.06743 0.01626 0.00000 -0.05462 -0.05630 -0.12373 D46 2.87085 0.01117 0.00000 -0.07321 -0.07497 2.79588 Item Value Threshold Converged? Maximum Force 0.594050 0.000450 NO RMS Force 0.080956 0.000300 NO Maximum Displacement 0.094463 0.001800 NO RMS Displacement 0.026201 0.001200 NO Predicted change in Energy=-1.173695D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279073 -1.331268 -0.694459 2 1 0 -1.078859 -1.938998 -1.155557 3 6 0 -0.282085 -1.332535 0.691070 4 1 0 -1.086065 -1.939010 1.147448 5 6 0 0.548805 -0.590745 1.516252 6 1 0 1.401015 -0.021534 1.116498 7 6 0 0.534891 -0.567789 -1.507931 8 1 0 1.375180 0.009844 -1.100198 9 1 0 0.466057 -0.596580 2.610195 10 1 0 0.461550 -0.573011 -2.602715 11 6 0 -0.338448 1.382039 1.031835 12 1 0 0.572809 2.106696 1.108483 13 1 0 -1.015457 1.150271 1.259068 14 6 0 -0.359147 1.414152 -1.046768 15 1 0 -1.010668 1.104739 -1.226874 16 1 0 0.547794 2.134666 -1.135384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105262 0.000000 3 C 1.385533 2.100637 0.000000 4 H 2.100764 2.303016 1.105657 0.000000 5 C 2.474066 3.406705 1.386202 2.150962 0.000000 6 H 2.796009 3.871521 2.175440 3.140580 1.100030 7 C 1.381005 2.146758 2.467365 3.399821 3.024303 8 H 2.167893 3.134224 2.785166 3.861046 2.808810 9 H 3.466370 4.285993 2.187324 2.520085 1.097083 10 H 2.182869 2.516555 3.461053 4.280746 4.119929 11 C 3.216466 4.045019 2.736459 3.406122 2.216699 12 H 3.974405 4.921537 3.568387 4.372770 2.728193 13 H 3.242926 3.921482 2.650431 3.092104 2.354612 14 C 2.769091 3.431244 3.251201 4.072676 3.378322 15 H 2.598620 3.045336 3.185850 3.861023 3.582089 16 H 3.590380 4.386473 4.005760 4.947288 3.802505 6 7 8 9 10 6 H 0.000000 7 C 2.817126 0.000000 8 H 2.217069 1.098177 0.000000 9 H 1.853632 4.118802 3.867980 0.000000 10 H 3.875470 1.097250 1.852565 5.212965 0.000000 11 C 2.236719 3.318880 3.060230 2.655820 4.203828 12 H 2.283714 3.741648 3.149422 3.094226 4.578886 13 H 2.689384 3.607159 3.547091 2.659308 4.479354 14 C 3.136731 2.222626 2.232225 4.254102 2.653927 15 H 3.546279 2.294580 2.628139 4.449528 2.622062 16 H 3.232361 2.728044 2.280500 4.636351 3.080911 11 12 13 14 15 11 C 0.000000 12 H 1.166786 0.000000 13 H 0.750795 1.860110 0.000000 14 C 2.078954 2.448115 2.411899 0.000000 15 H 2.372876 2.994195 2.486363 0.743407 0.000000 16 H 2.459412 2.244181 3.024266 1.161695 1.870274 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 0.379968 -1.352636 -0.299356 2 1 0 0.690700 -2.033471 -1.112691 3 6 0 -0.964786 -1.019157 -0.310688 4 1 0 -1.543997 -1.477081 -1.133670 5 6 0 -1.596859 -0.121121 0.535227 6 1 0 -1.082184 0.313119 1.405061 7 6 0 1.343452 -0.828903 0.540035 8 1 0 1.076739 -0.191170 1.393354 9 1 0 -2.658777 0.139503 0.445809 10 1 0 2.405456 -1.096540 0.473128 11 6 0 -0.639799 1.697889 -0.294827 12 1 0 -0.550642 2.396502 0.635432 13 1 0 -0.907820 1.544929 -0.979269 14 6 0 1.385236 1.227537 -0.302208 15 1 0 1.493436 0.900235 -0.960858 16 1 0 1.633815 1.882325 0.624613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7117417 3.6458491 2.1662513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3786269832 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998888 0.002969 0.000061 0.047045 Ang= 5.40 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) = 0.551114387853 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0260 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 -0.007231377 -0.010262379 0.010866502 2 1 0.001844843 -0.000871558 -0.004354439 3 6 -0.003040146 -0.009867825 -0.007266258 4 1 0.002029457 -0.000477827 0.004358058 5 6 -0.013984643 0.057805775 -0.011954665 6 1 0.010402457 -0.013278278 0.000367053 7 6 -0.008164617 0.055731795 0.006009336 8 1 0.011817112 -0.012212262 -0.000070926 9 1 -0.001119093 -0.004026631 -0.002085245 10 1 -0.000978921 -0.003847483 0.001925612 11 6 0.463904576 0.124135262 -0.248492399 12 1 -0.042785642 -0.028015027 0.010949576 13 1 -0.415451240 -0.123221265 0.149693955 14 6 0.468584785 0.168835905 0.231206201 15 1 -0.422594302 -0.173618703 -0.130712593 16 1 -0.043233250 -0.026809500 -0.010439769 ------------------------------------------------------------------- Cartesian Forces: Max 0.468584785 RMS 0.147430989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.474290649 RMS 0.065286791 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 --- -0.08970 -0.00976 -0.00326 0.00014 0.00445 Eigenvalues --- 0.00754 0.00944 0.00959 0.01303 0.01439 Eigenvalues --- 0.01634 0.01791 0.01852 0.01896 0.02291 Eigenvalues --- 0.02763 0.02865 0.03238 0.04330 0.04937 Eigenvalues --- 0.05150 0.05747 0.06465 0.06899 0.07576 Eigenvalues --- 0.09741 0.12137 0.12462 0.13821 0.22476 Eigenvalues --- 0.24938 0.29808 0.34848 0.35002 0.35585 Eigenvalues --- 0.36358 0.37261 0.47714 0.61363 0.67697 Eigenvalues --- 1.24232 1.46386 Eigenvectors required to have negative eigenvalues: R14 R17 R8 A24 A28 1 -0.50265 0.48326 -0.36757 0.21255 -0.16677 D46 A20 D44 A15 A12 1 -0.14837 0.13831 -0.13770 -0.13447 0.12405 RFO step: Lambda0=1.744793611D-03 Lambda=-3.02519958D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.04892291 RMS(Int)= 0.00340492 Iteration 2 RMS(Cart)= 0.00237629 RMS(Int)= 0.00158847 Iteration 3 RMS(Cart)= 0.00001566 RMS(Int)= 0.00158835 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00158835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08864 0.00096 0.00000 0.00117 0.00117 2.08981 R2 2.61828 -0.00925 0.00000 -0.02212 -0.02227 2.59601 R3 2.60972 0.01299 0.00000 0.01812 0.01717 2.62690 R4 2.08939 0.00059 0.00000 0.00238 0.00238 2.09177 R5 2.61954 -0.00301 0.00000 0.01175 0.01250 2.63204 R6 2.07876 0.01273 0.00000 -0.00296 -0.00181 2.07694 R7 2.07319 -0.00197 0.00000 -0.00010 -0.00010 2.07309 R8 4.18895 -0.02907 0.00000 -0.03709 -0.03914 4.14981 R9 4.44957 0.06930 0.00000 -0.01340 -0.01372 4.43585 R10 4.22679 -0.03803 0.00000 -0.02449 -0.02513 4.20165 R11 4.31559 -0.02071 0.00000 -0.05145 -0.04927 4.26633 R12 2.07525 0.00259 0.00000 0.00134 0.00134 2.07659 R13 2.07350 -0.00184 0.00000 -0.00081 -0.00081 2.07269 R14 4.20015 -0.03088 0.00000 -0.11857 -0.11914 4.08101 R15 2.20491 -0.04266 0.00000 -0.02811 -0.02760 2.17731 R16 1.41880 0.39301 0.00000 0.11129 0.11303 1.53183 R17 3.92865 -0.09511 0.00000 -0.08519 -0.08509 3.84357 R18 1.40484 0.47429 0.00000 0.11659 0.11659 1.52143 R19 2.19529 -0.04958 0.00000 -0.03850 -0.03850 2.15678 A1 1.99886 0.00463 0.00000 0.00692 0.00758 2.00644 A2 2.07686 -0.00262 0.00000 -0.00885 -0.00803 2.06883 A3 2.20288 -0.00199 0.00000 0.00081 -0.00073 2.20215 A4 1.99857 0.01166 0.00000 0.00396 0.00385 2.00242 A5 2.20618 -0.01325 0.00000 0.00963 0.00995 2.21613 A6 2.07564 0.00146 0.00000 -0.01391 -0.01413 2.06151 A7 2.12344 -0.00385 0.00000 0.01875 0.01788 2.14132 A8 2.14781 -0.00454 0.00000 -0.01127 -0.01164 2.13617 A9 1.67724 0.00970 0.00000 -0.01639 -0.01745 1.65979 A10 1.50319 -0.03560 0.00000 0.01563 0.01920 1.52240 A11 2.00815 0.00672 0.00000 -0.00817 -0.00687 2.00128 A12 1.66330 0.08020 0.00000 0.03285 0.02797 1.69127 A13 1.76445 0.01542 0.00000 0.02415 0.02433 1.78879 A14 1.63358 -0.02378 0.00000 -0.04107 -0.04182 1.59175 A15 1.77475 -0.00801 0.00000 0.01463 0.01056 1.78530 A16 2.12126 0.00528 0.00000 0.00497 0.00424 2.12550 A17 2.14801 -0.00769 0.00000 -0.01347 -0.01302 2.13499 A18 1.70487 0.00412 0.00000 -0.00927 -0.00937 1.69550 A19 2.00876 0.00123 0.00000 0.00496 0.00460 2.01336 A20 1.33020 0.00535 0.00000 0.04251 0.04202 1.37222 A21 1.75623 0.00310 0.00000 0.00472 0.00504 1.76128 A22 1.79853 0.01553 0.00000 0.01539 0.01400 1.81253 A23 1.80928 0.01646 0.00000 0.03784 0.03678 1.84605 A24 2.08989 -0.01962 0.00000 -0.00721 -0.01614 2.07374 A25 1.62611 0.01098 0.00000 0.07295 0.07126 1.69736 A26 2.63847 -0.00848 0.00000 -0.07538 -0.07326 2.56522 A27 1.63470 0.00398 0.00000 -0.02861 -0.02832 1.60638 A28 1.87381 0.00944 0.00000 0.09815 0.09417 1.96798 A29 1.76162 0.00121 0.00000 -0.00478 -0.00566 1.75596 A30 1.50186 0.00388 0.00000 0.04787 0.04872 1.55058 A31 1.79589 -0.00021 0.00000 -0.01863 -0.01951 1.77638 A32 1.81783 0.00746 0.00000 0.01205 0.01137 1.82920 A33 1.64895 0.00129 0.00000 -0.01497 -0.01451 1.63445 A34 2.74887 -0.01051 0.00000 -0.01314 -0.01364 2.73523 D1 -0.00298 0.00605 0.00000 -0.01494 -0.01435 -0.01733 D2 -3.06287 0.00765 0.00000 -0.00960 -0.00887 -3.07174 D3 3.03413 0.00612 0.00000 -0.02811 -0.02748 3.00664 D4 -0.02577 0.00771 0.00000 -0.02278 -0.02199 -0.04776 D5 -3.08446 0.01285 0.00000 0.02093 0.02117 -3.06329 D6 -0.05723 -0.00011 0.00000 -0.01782 -0.01768 -0.07491 D7 1.82860 0.00403 0.00000 -0.02347 -0.02264 1.80596 D8 0.16583 0.01239 0.00000 0.03376 0.03387 0.19970 D9 -3.09013 -0.00057 0.00000 -0.00499 -0.00499 -3.09511 D10 -1.20429 0.00357 0.00000 -0.01064 -0.00994 -1.21424 D11 -0.15231 -0.02165 0.00000 -0.03181 -0.03053 -0.18285 D12 3.08731 -0.00044 0.00000 -0.02247 -0.02233 3.06498 D13 1.21132 -0.02498 0.00000 -0.03697 -0.03628 1.17504 D14 1.48555 0.05086 0.00000 0.01589 0.01452 1.50007 D15 3.07422 -0.02038 0.00000 -0.02707 -0.02568 3.04854 D16 0.03066 0.00084 0.00000 -0.01773 -0.01748 0.01319 D17 -1.84533 -0.02370 0.00000 -0.03222 -0.03143 -1.87675 D18 -1.57110 0.05213 0.00000 0.02063 0.01937 -1.55172 D19 1.77976 0.01003 0.00000 -0.07239 -0.07316 1.70660 D20 -1.45252 -0.01013 0.00000 -0.08134 -0.08117 -1.53368 D21 0.23145 0.00295 0.00000 -0.11247 -0.11544 0.11602 D22 -2.57174 -0.00891 0.00000 0.08527 0.08349 -2.48825 D23 -0.87682 0.00391 0.00000 0.06907 0.06728 -0.80953 D24 1.52188 -0.01137 0.00000 0.09581 0.09494 1.61682 D25 -3.06638 0.00145 0.00000 0.07961 0.07874 -2.98764 D26 0.88399 0.00903 0.00000 0.05538 0.05430 0.93830 D27 -0.92536 0.00075 0.00000 0.03428 0.03372 -0.89164 D28 2.58094 0.01065 0.00000 0.03428 0.03352 2.61445 D29 -1.22242 0.00438 0.00000 0.04788 0.04748 -1.17494 D30 -3.03178 -0.00390 0.00000 0.02678 0.02690 -3.00488 D31 0.47452 0.00600 0.00000 0.02677 0.02670 0.50122 D32 3.08034 0.00317 0.00000 0.03946 0.03894 3.11928 D33 1.27099 -0.00511 0.00000 0.01836 0.01836 1.28934 D34 -1.50590 0.00478 0.00000 0.01836 0.01815 -1.48775 D35 -0.00231 -0.01202 0.00000 -0.07240 -0.07169 -0.07400 D36 1.54485 -0.00626 0.00000 -0.02115 -0.01981 1.52504 D37 -1.81872 -0.01224 0.00000 -0.04938 -0.04794 -1.86667 D38 0.46782 -0.00532 0.00000 -0.05146 -0.05125 0.41657 D39 2.01498 0.00044 0.00000 -0.00021 0.00063 2.01561 D40 -1.34859 -0.00554 0.00000 -0.02844 -0.02750 -1.37609 D41 1.81950 0.00726 0.00000 -0.05923 -0.06075 1.75875 D42 -2.91653 0.01303 0.00000 -0.00798 -0.00887 -2.92540 D43 0.00308 0.00705 0.00000 -0.03621 -0.03700 -0.03392 D44 -1.67089 0.00892 0.00000 -0.09933 -0.10242 -1.77331 D45 -0.12373 0.01469 0.00000 -0.04808 -0.05054 -0.17427 D46 2.79588 0.00871 0.00000 -0.07631 -0.07867 2.71721 Item Value Threshold Converged? Maximum Force 0.474291 0.000450 NO RMS Force 0.065287 0.000300 NO Maximum Displacement 0.221406 0.001800 NO RMS Displacement 0.048484 0.001200 NO Predicted change in Energy=-1.100381D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268602 -1.307609 -0.692981 2 1 0 -1.060257 -1.910407 -1.175571 3 6 0 -0.286187 -1.320650 0.680593 4 1 0 -1.102409 -1.920015 1.127586 5 6 0 0.539125 -0.594522 1.535891 6 1 0 1.422167 -0.043640 1.182734 7 6 0 0.548694 -0.520124 -1.495635 8 1 0 1.396824 0.042970 -1.081938 9 1 0 0.413769 -0.608338 2.625649 10 1 0 0.480270 -0.529510 -2.590281 11 6 0 -0.287154 1.364811 0.987593 12 1 0 0.630245 2.061870 0.991320 13 1 0 -0.994670 1.170722 1.332319 14 6 0 -0.379078 1.377043 -1.044221 15 1 0 -1.093851 1.050747 -1.219797 16 1 0 0.499413 2.097588 -1.152299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105882 0.000000 3 C 1.373749 2.095792 0.000000 4 H 2.093977 2.303563 1.106915 0.000000 5 C 2.475639 3.411979 1.392816 2.149018 0.000000 6 H 2.823938 3.899852 2.191203 3.145999 1.099070 7 C 1.390094 2.150361 2.464515 3.401048 3.032454 8 H 2.179220 3.140334 2.792580 3.870592 2.827556 9 H 3.459468 4.279884 2.186451 2.502696 1.097031 10 H 2.183116 2.506293 3.451373 4.273279 4.127104 11 C 3.156976 4.000502 2.702951 3.387377 2.195986 12 H 3.872749 4.830341 3.518215 4.344660 2.713168 13 H 3.281942 3.973307 2.670886 3.099384 2.347352 14 C 2.709784 3.359848 3.203304 4.013795 3.374485 15 H 2.553510 2.961675 3.144412 3.786253 3.601020 16 H 3.520822 4.300829 3.957399 4.889258 3.804655 6 7 8 9 10 6 H 0.000000 7 C 2.857210 0.000000 8 H 2.266469 1.098883 0.000000 9 H 1.848717 4.124435 3.890604 0.000000 10 H 3.919041 1.096823 1.855507 5.216949 0.000000 11 C 2.223419 3.227699 2.977584 2.658540 4.120507 12 H 2.257643 3.585845 2.993660 3.138137 4.423303 13 H 2.708903 3.638442 3.580462 2.611793 4.522503 14 C 3.197210 2.159578 2.221486 4.247151 2.600716 15 H 3.646942 2.289471 2.690369 4.451173 2.617880 16 H 3.299804 2.640591 2.243156 4.647823 2.994963 11 12 13 14 15 11 C 0.000000 12 H 1.152183 0.000000 13 H 0.810608 1.884350 0.000000 14 C 2.033929 2.373004 2.463628 0.000000 15 H 2.371069 2.980590 2.556859 0.805106 0.000000 16 H 2.394741 2.147905 3.043795 1.141321 1.907596 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 0.268518 -1.361458 -0.280922 2 1 0 0.545880 -2.074990 -1.078994 3 6 0 -1.035233 -0.930003 -0.316478 4 1 0 -1.636005 -1.339740 -1.151013 5 6 0 -1.626165 0.020037 0.513075 6 1 0 -1.131110 0.413119 1.412164 7 6 0 1.266533 -0.888561 0.563290 8 1 0 1.040483 -0.235753 1.417859 9 1 0 -2.659520 0.360849 0.373422 10 1 0 2.300729 -1.249794 0.508790 11 6 0 -0.459462 1.710391 -0.264012 12 1 0 -0.255646 2.356482 0.667949 13 1 0 -0.834795 1.649401 -0.979897 14 6 0 1.469044 1.067391 -0.329468 15 1 0 1.543590 0.713411 -1.048729 16 1 0 1.786985 1.700232 0.565540 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8456009 3.6483914 2.2146997 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7323160233 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999087 0.003790 0.002654 0.042473 Ang= 4.90 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) = 0.439578439827 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0207 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 -0.006595275 -0.011801871 0.006705950 2 1 0.002166951 -0.000606806 -0.004186626 3 6 -0.003293827 -0.011636995 -0.002535966 4 1 0.002274107 -0.000698348 0.004139877 5 6 -0.014763063 0.063919171 -0.014913014 6 1 0.010904416 -0.015178072 -0.000539229 7 6 -0.012239506 0.062560549 0.007285575 8 1 0.012374968 -0.014333949 -0.000076713 9 1 -0.001214216 -0.003815997 -0.001844756 10 1 -0.000174957 -0.004042868 0.001299467 11 6 0.331343291 0.053436702 -0.243952987 12 1 -0.036367650 -0.021715991 0.017212729 13 1 -0.290902945 -0.061053589 0.145097528 14 6 0.353659018 0.097123724 0.188668332 15 1 -0.309986722 -0.112977630 -0.089341924 16 1 -0.037184589 -0.019178030 -0.013018242 ------------------------------------------------------------------- Cartesian Forces: Max 0.353659018 RMS 0.110144611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.340477454 RMS 0.047569187 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 --- -0.08943 -0.00671 -0.00073 0.00400 0.00705 Eigenvalues --- 0.00940 0.00957 0.01249 0.01417 0.01625 Eigenvalues --- 0.01711 0.01849 0.01895 0.02146 0.02397 Eigenvalues --- 0.02763 0.02862 0.03272 0.04315 0.04938 Eigenvalues --- 0.05120 0.05761 0.06439 0.06929 0.07552 Eigenvalues --- 0.09712 0.12134 0.12463 0.13816 0.22488 Eigenvalues --- 0.25019 0.29784 0.34847 0.35000 0.35584 Eigenvalues --- 0.36357 0.37260 0.47718 0.61342 0.67624 Eigenvalues --- 1.20266 1.43475 Eigenvectors required to have negative eigenvalues: R14 R17 R8 A24 A28 1 0.49729 -0.48546 0.36989 -0.22683 0.16526 D46 A20 A15 A12 D44 1 0.13937 -0.13850 0.13569 -0.13213 0.12730 RFO step: Lambda0=3.113756337D-04 Lambda=-2.16253265D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.03049396 RMS(Int)= 0.00110777 Iteration 2 RMS(Cart)= 0.00085365 RMS(Int)= 0.00045958 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00045957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08981 0.00061 0.00000 -0.00034 -0.00034 2.08948 R2 2.59601 -0.00591 0.00000 -0.00871 -0.00877 2.58724 R3 2.62690 0.01157 0.00000 0.00537 0.00530 2.63220 R4 2.09177 0.00037 0.00000 -0.00072 -0.00072 2.09105 R5 2.63204 -0.00162 0.00000 0.00942 0.00942 2.64146 R6 2.07694 0.00751 0.00000 0.00605 0.00661 2.08355 R7 2.07309 -0.00165 0.00000 -0.00134 -0.00134 2.07174 R8 4.14981 -0.02655 0.00000 -0.11739 -0.11860 4.03121 R9 4.43585 0.04860 0.00000 0.03376 0.03415 4.47000 R10 4.20165 -0.02741 0.00000 -0.01881 -0.01923 4.18243 R11 4.26633 -0.01665 0.00000 -0.05537 -0.05480 4.21153 R12 2.07659 0.00218 0.00000 0.00085 0.00085 2.07743 R13 2.07269 -0.00125 0.00000 -0.00097 -0.00097 2.07172 R14 4.08101 -0.03415 0.00000 0.00520 0.00529 4.08630 R15 2.17731 -0.03492 0.00000 -0.01963 -0.01941 2.15790 R16 1.53183 0.28081 0.00000 0.06451 0.06491 1.59674 R17 3.84357 -0.09104 0.00000 -0.17876 -0.17870 3.66487 R18 1.52143 0.34048 0.00000 0.07087 0.07087 1.59230 R19 2.15678 -0.03950 0.00000 -0.02563 -0.02563 2.13115 A1 2.00644 0.00518 0.00000 0.00939 0.00946 2.01590 A2 2.06883 -0.00211 0.00000 0.00180 0.00186 2.07069 A3 2.20215 -0.00314 0.00000 -0.01203 -0.01220 2.18995 A4 2.00242 0.01044 0.00000 0.01174 0.01174 2.01416 A5 2.21613 -0.01143 0.00000 -0.01213 -0.01222 2.20391 A6 2.06151 0.00084 0.00000 -0.00028 -0.00025 2.06126 A7 2.14132 -0.00479 0.00000 -0.01062 -0.01141 2.12990 A8 2.13617 -0.00477 0.00000 -0.00572 -0.00598 2.13019 A9 1.65979 0.00398 0.00000 0.00422 0.00420 1.66399 A10 1.52240 -0.02037 0.00000 0.00405 0.00524 1.52764 A11 2.00128 0.00796 0.00000 0.01160 0.01138 2.01266 A12 1.69127 0.05970 0.00000 0.05331 0.05216 1.74343 A13 1.78879 0.01496 0.00000 0.00230 0.00209 1.79088 A14 1.59175 -0.02228 0.00000 -0.01038 -0.01053 1.58122 A15 1.78530 -0.01024 0.00000 -0.06079 -0.06177 1.72353 A16 2.12550 0.00407 0.00000 0.00453 0.00437 2.12987 A17 2.13499 -0.00682 0.00000 -0.00287 -0.00278 2.13222 A18 1.69550 0.00138 0.00000 -0.01377 -0.01394 1.68156 A19 2.01336 0.00105 0.00000 -0.00094 -0.00088 2.01248 A20 1.37222 0.00794 0.00000 -0.01042 -0.01030 1.36191 A21 1.76128 0.00394 0.00000 0.02064 0.02073 1.78201 A22 1.81253 0.01026 0.00000 -0.01805 -0.01913 1.79341 A23 1.84605 0.01497 0.00000 0.01761 0.01751 1.86356 A24 2.07374 -0.01242 0.00000 0.09310 0.09143 2.16517 A25 1.69736 0.00951 0.00000 -0.00815 -0.00864 1.68872 A26 2.56522 -0.00829 0.00000 -0.08926 -0.08993 2.47529 A27 1.60638 0.00560 0.00000 0.01742 0.01753 1.62392 A28 1.96798 0.00387 0.00000 0.01755 0.01625 1.98423 A29 1.75596 0.00299 0.00000 0.02335 0.02324 1.77920 A30 1.55058 0.00490 0.00000 -0.01570 -0.01608 1.53450 A31 1.77638 -0.00065 0.00000 -0.00949 -0.00999 1.76639 A32 1.82920 0.00692 0.00000 0.02008 0.02002 1.84923 A33 1.63445 0.00259 0.00000 0.02168 0.02161 1.65605 A34 2.73523 -0.01200 0.00000 -0.02747 -0.02860 2.70664 D1 -0.01733 0.00493 0.00000 0.00602 0.00592 -0.01141 D2 -3.07174 0.00679 0.00000 0.01527 0.01528 -3.05646 D3 3.00664 0.00407 0.00000 -0.00219 -0.00240 3.00425 D4 -0.04776 0.00593 0.00000 0.00707 0.00696 -0.04080 D5 -3.06329 0.01302 0.00000 0.00832 0.00823 -3.05506 D6 -0.07491 -0.00081 0.00000 0.01410 0.01409 -0.06083 D7 1.80596 0.00273 0.00000 0.02881 0.02883 1.83479 D8 0.19970 0.01348 0.00000 0.01637 0.01637 0.21607 D9 -3.09511 -0.00036 0.00000 0.02215 0.02223 -3.07288 D10 -1.21424 0.00318 0.00000 0.03687 0.03697 -1.17727 D11 -0.18285 -0.01909 0.00000 -0.04787 -0.04756 -0.23040 D12 3.06498 -0.00039 0.00000 0.00839 0.00820 3.07318 D13 1.17504 -0.02001 0.00000 0.00437 0.00456 1.17960 D14 1.50007 0.03871 0.00000 0.01783 0.01704 1.51712 D15 3.04854 -0.01757 0.00000 -0.03884 -0.03848 3.01006 D16 0.01319 0.00113 0.00000 0.01742 0.01727 0.03046 D17 -1.87675 -0.01849 0.00000 0.01340 0.01364 -1.86312 D18 -1.55172 0.04023 0.00000 0.02686 0.02612 -1.52561 D19 1.70660 0.00961 0.00000 0.06451 0.06388 1.77047 D20 -1.53368 -0.00842 0.00000 0.01139 0.01075 -1.52293 D21 0.11602 -0.00386 0.00000 0.02674 0.02618 0.14220 D22 -2.48825 -0.01204 0.00000 -0.04985 -0.04997 -2.53822 D23 -0.80953 0.00135 0.00000 -0.03181 -0.03247 -0.84200 D24 1.61682 -0.01225 0.00000 -0.04581 -0.04559 1.57123 D25 -2.98764 0.00114 0.00000 -0.02777 -0.02810 -3.01574 D26 0.93830 0.00821 0.00000 -0.01528 -0.01521 0.92309 D27 -0.89164 0.00016 0.00000 -0.03343 -0.03303 -0.92467 D28 2.61445 0.01147 0.00000 0.01069 0.01043 2.62489 D29 -1.17494 0.00408 0.00000 -0.02184 -0.02191 -1.19685 D30 -3.00488 -0.00397 0.00000 -0.03998 -0.03973 -3.04460 D31 0.50122 0.00734 0.00000 0.00413 0.00373 0.50495 D32 3.11928 0.00257 0.00000 -0.01683 -0.01683 3.10245 D33 1.28934 -0.00548 0.00000 -0.03497 -0.03465 1.25470 D34 -1.48775 0.00583 0.00000 0.00915 0.00881 -1.47894 D35 -0.07400 -0.00915 0.00000 0.02696 0.02755 -0.04645 D36 1.52504 -0.00184 0.00000 0.02064 0.02119 1.54623 D37 -1.86667 -0.00934 0.00000 0.02968 0.03022 -1.83644 D38 0.41657 -0.00404 0.00000 0.02942 0.02907 0.44564 D39 2.01561 0.00326 0.00000 0.02310 0.02271 2.03832 D40 -1.37609 -0.00423 0.00000 0.03214 0.03174 -1.34435 D41 1.75875 0.00496 0.00000 0.01533 0.01512 1.77387 D42 -2.92540 0.01226 0.00000 0.00902 0.00876 -2.91664 D43 -0.03392 0.00477 0.00000 0.01806 0.01779 -0.01612 D44 -1.77331 0.00305 0.00000 -0.08312 -0.08305 -1.85636 D45 -0.17427 0.01035 0.00000 -0.08944 -0.08941 -0.26368 D46 2.71721 0.00286 0.00000 -0.08040 -0.08038 2.63683 Item Value Threshold Converged? Maximum Force 0.340477 0.000450 NO RMS Force 0.047569 0.000300 NO Maximum Displacement 0.120580 0.001800 NO RMS Displacement 0.030639 0.001200 NO Predicted change in Energy=-6.933860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271071 -1.313560 -0.697205 2 1 0 -1.061436 -1.915276 -1.182838 3 6 0 -0.289915 -1.310484 0.671768 4 1 0 -1.101435 -1.901866 1.136658 5 6 0 0.537641 -0.556323 1.508571 6 1 0 1.437289 -0.041921 1.132173 7 6 0 0.552950 -0.524284 -1.496082 8 1 0 1.405600 0.033018 -1.082646 9 1 0 0.421054 -0.559632 2.598668 10 1 0 0.479136 -0.524312 -2.589903 11 6 0 -0.289791 1.331074 0.957450 12 1 0 0.615641 2.025548 1.000567 13 1 0 -1.040720 1.195402 1.320287 14 6 0 -0.356229 1.368693 -0.980413 15 1 0 -1.099912 1.034542 -1.193170 16 1 0 0.519500 2.070318 -1.092921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105703 0.000000 3 C 1.369107 2.097757 0.000000 4 H 2.097299 2.319880 1.106534 0.000000 5 C 2.468374 3.412841 1.397800 2.152991 0.000000 6 H 2.807522 3.887462 2.191908 3.147147 1.102566 7 C 1.392900 2.153885 2.455220 3.400888 3.004862 8 H 2.184734 3.145180 2.785272 3.867080 2.795547 9 H 3.451120 4.281978 2.186824 2.501407 1.096320 10 H 2.183582 2.507584 3.442094 4.275876 4.099017 11 C 3.119667 3.964222 2.656961 3.338080 2.133224 12 H 3.849458 4.807279 3.472355 4.288525 2.632529 13 H 3.310216 3.992791 2.695135 3.103301 2.365421 14 C 2.698507 3.364929 3.148348 3.966595 3.271044 15 H 2.539004 2.950086 3.103746 3.748412 3.537207 16 H 3.497460 4.288637 3.898603 4.834945 3.696936 6 7 8 9 10 6 H 0.000000 7 C 2.814685 0.000000 8 H 2.216313 1.099331 0.000000 9 H 1.857786 4.097027 3.856507 0.000000 10 H 3.873578 1.096309 1.854933 5.189017 0.000000 11 C 2.213244 3.189417 2.953183 2.602627 4.076447 12 H 2.228644 3.569149 2.988977 3.045480 4.405893 13 H 2.776128 3.664565 3.620733 2.617477 4.533979 14 C 3.109591 2.162379 2.213260 4.139134 2.621404 15 H 3.606020 2.292083 2.700529 4.385518 2.621885 16 H 3.202332 2.625951 2.221681 4.533670 2.995779 11 12 13 14 15 11 C 0.000000 12 H 1.141911 0.000000 13 H 0.844957 1.880131 0.000000 14 C 1.939366 2.302231 2.406611 0.000000 15 H 2.317195 2.955960 2.519295 0.842608 0.000000 16 H 2.324963 2.096172 3.003887 1.127758 1.924937 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 0.521711 -1.292904 -0.285059 2 1 0 0.925224 -1.943379 -1.082955 3 6 0 -0.833646 -1.100976 -0.310091 4 1 0 -1.370016 -1.609944 -1.133302 5 6 0 -1.564242 -0.251732 0.525887 6 1 0 -1.126712 0.191814 1.435550 7 6 0 1.416040 -0.634158 0.555417 8 1 0 1.077498 -0.038586 1.415191 9 1 0 -2.643601 -0.103020 0.404293 10 1 0 2.499917 -0.783717 0.486600 11 6 0 -0.752944 1.554425 -0.267987 12 1 0 -0.706175 2.234006 0.648496 13 1 0 -1.125911 1.481763 -1.022685 14 6 0 1.172051 1.325760 -0.324965 15 1 0 1.341812 0.977129 -1.073046 16 1 0 1.374146 1.991449 0.562647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8724328 3.7827008 2.2762947 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3578396460 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995404 0.001342 -0.004311 -0.095662 Ang= 10.99 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) = 0.369243808832 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0174 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 -0.005298893 -0.010981961 0.002939410 2 1 0.002424926 -0.000736175 -0.003963445 3 6 -0.003665981 -0.013082233 0.000855785 4 1 0.002342688 -0.000656516 0.003719846 5 6 -0.015808083 0.066496506 -0.017749936 6 1 0.009626298 -0.016555477 0.001547864 7 6 -0.012797082 0.061165776 0.009346455 8 1 0.012267230 -0.015194904 -0.000422334 9 1 -0.000604041 -0.003587239 -0.001233100 10 1 -0.000362739 -0.003627602 0.001070197 11 6 0.278873290 0.018420982 -0.219943321 12 1 -0.030424525 -0.016956091 0.017961483 13 1 -0.240591490 -0.029036181 0.120018446 14 6 0.282683937 0.060336884 0.187445634 15 1 -0.247061978 -0.082766616 -0.085064193 16 1 -0.031603555 -0.013239152 -0.016528793 ------------------------------------------------------------------- Cartesian Forces: Max 0.282683937 RMS 0.092032097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272357446 RMS 0.038868533 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 --- -0.08927 -0.00246 -0.00142 0.00391 0.00720 Eigenvalues --- 0.00944 0.00957 0.01289 0.01441 0.01627 Eigenvalues --- 0.01719 0.01851 0.01895 0.02227 0.02752 Eigenvalues --- 0.02850 0.03041 0.03339 0.04314 0.04938 Eigenvalues --- 0.05096 0.05794 0.06402 0.06963 0.07553 Eigenvalues --- 0.09692 0.12130 0.12461 0.13810 0.22581 Eigenvalues --- 0.25130 0.29729 0.34847 0.35000 0.35582 Eigenvalues --- 0.36354 0.37260 0.47716 0.61335 0.67619 Eigenvalues --- 1.16605 1.42200 Eigenvectors required to have negative eigenvalues: R17 R14 R8 A24 A28 1 -0.52125 0.50037 0.35163 -0.21099 0.16751 A20 A15 A12 R3 R2 1 -0.14007 0.12313 -0.12133 -0.12076 0.11935 RFO step: Lambda0=2.060935950D-03 Lambda=-1.87379140D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03117651 RMS(Int)= 0.00085657 Iteration 2 RMS(Cart)= 0.00071634 RMS(Int)= 0.00031154 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00031154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08948 0.00041 0.00000 -0.00116 -0.00116 2.08832 R2 2.58724 -0.00413 0.00000 -0.01614 -0.01627 2.57096 R3 2.63220 0.00892 0.00000 0.02033 0.02018 2.65238 R4 2.09105 0.00020 0.00000 -0.00135 -0.00135 2.08970 R5 2.64146 -0.00067 0.00000 0.01208 0.01208 2.65354 R6 2.08355 0.00651 0.00000 -0.00183 -0.00170 2.08184 R7 2.07174 -0.00115 0.00000 -0.00082 -0.00082 2.07093 R8 4.03121 -0.03051 0.00000 -0.03261 -0.03250 3.99871 R9 4.47000 0.04492 0.00000 -0.03038 -0.03058 4.43942 R10 4.18243 -0.02401 0.00000 -0.00262 -0.00298 4.17945 R11 4.21153 -0.01467 0.00000 0.00988 0.00996 4.22149 R12 2.07743 0.00165 0.00000 0.00151 0.00151 2.07894 R13 2.07172 -0.00104 0.00000 -0.00040 -0.00040 2.07132 R14 4.08630 -0.03239 0.00000 -0.16092 -0.16058 3.92572 R15 2.15790 -0.02716 0.00000 -0.01744 -0.01736 2.14054 R16 1.59674 0.22522 0.00000 0.06111 0.06122 1.65796 R17 3.66487 -0.09042 0.00000 -0.18127 -0.18115 3.48372 R18 1.59230 0.27236 0.00000 0.06484 0.06484 1.65714 R19 2.13115 -0.03113 0.00000 -0.01495 -0.01495 2.11620 A1 2.01590 0.00516 0.00000 0.01425 0.01444 2.03034 A2 2.07069 -0.00180 0.00000 -0.00108 -0.00095 2.06974 A3 2.18995 -0.00358 0.00000 -0.01461 -0.01503 2.17493 A4 2.01416 0.00962 0.00000 0.01711 0.01714 2.03131 A5 2.20391 -0.01088 0.00000 -0.02032 -0.02058 2.18333 A6 2.06126 0.00105 0.00000 0.00191 0.00202 2.06328 A7 2.12990 -0.00412 0.00000 0.00002 -0.00008 2.12982 A8 2.13019 -0.00489 0.00000 -0.00781 -0.00785 2.12234 A9 1.66399 0.00255 0.00000 -0.01009 -0.00994 1.65405 A10 1.52764 -0.01560 0.00000 -0.01854 -0.01870 1.50893 A11 2.01266 0.00663 0.00000 0.00514 0.00510 2.01776 A12 1.74343 0.05008 0.00000 0.03122 0.03125 1.77469 A13 1.79088 0.01285 0.00000 0.01627 0.01626 1.80713 A14 1.58122 -0.01840 0.00000 0.00504 0.00499 1.58620 A15 1.72353 -0.01228 0.00000 -0.02848 -0.02867 1.69487 A16 2.12987 0.00410 0.00000 -0.00143 -0.00268 2.12719 A17 2.13222 -0.00661 0.00000 -0.01177 -0.01212 2.12009 A18 1.68156 -0.00068 0.00000 0.00392 0.00405 1.68561 A19 2.01248 0.00094 0.00000 0.00387 0.00288 2.01536 A20 1.36191 0.00881 0.00000 0.06153 0.06164 1.42355 A21 1.78201 0.00478 0.00000 0.00414 0.00405 1.78605 A22 1.79341 0.00767 0.00000 -0.00083 -0.00124 1.79216 A23 1.86356 0.01499 0.00000 0.00903 0.00894 1.87250 A24 2.16517 -0.01272 0.00000 -0.01678 -0.01665 2.14853 A25 1.68872 0.00944 0.00000 0.00093 0.00067 1.68939 A26 2.47529 -0.00899 0.00000 -0.03038 -0.03079 2.44450 A27 1.62392 0.00671 0.00000 0.03169 0.03156 1.65547 A28 1.98423 0.00502 0.00000 0.01288 0.01263 1.99685 A29 1.77920 0.00411 0.00000 0.03020 0.03053 1.80974 A30 1.53450 0.00449 0.00000 0.04525 0.04424 1.57874 A31 1.76639 -0.00120 0.00000 -0.01110 -0.01186 1.75453 A32 1.84923 0.00739 0.00000 0.02249 0.02124 1.87046 A33 1.65605 0.00357 0.00000 0.02388 0.02389 1.67994 A34 2.70664 -0.01329 0.00000 -0.07116 -0.07092 2.63572 D1 -0.01141 0.00406 0.00000 0.00624 0.00597 -0.00544 D2 -3.05646 0.00661 0.00000 0.02212 0.02196 -3.03449 D3 3.00425 0.00199 0.00000 -0.00719 -0.00759 2.99666 D4 -0.04080 0.00454 0.00000 0.00869 0.00840 -0.03240 D5 -3.05506 0.01250 0.00000 0.06289 0.06274 -2.99232 D6 -0.06083 -0.00069 0.00000 -0.01606 -0.01610 -0.07693 D7 1.83479 0.00253 0.00000 -0.01211 -0.01235 1.82244 D8 0.21607 0.01418 0.00000 0.07574 0.07561 0.29168 D9 -3.07288 0.00100 0.00000 -0.00321 -0.00323 -3.07611 D10 -1.17727 0.00421 0.00000 0.00074 0.00052 -1.17674 D11 -0.23040 -0.01883 0.00000 -0.04034 -0.04042 -0.27082 D12 3.07318 -0.00099 0.00000 -0.02034 -0.02048 3.05270 D13 1.17960 -0.01692 0.00000 -0.03080 -0.03104 1.14856 D14 1.51712 0.03026 0.00000 -0.01508 -0.01522 1.50189 D15 3.01006 -0.01661 0.00000 -0.02478 -0.02487 2.98519 D16 0.03046 0.00123 0.00000 -0.00478 -0.00493 0.02553 D17 -1.86312 -0.01470 0.00000 -0.01524 -0.01549 -1.87861 D18 -1.52561 0.03248 0.00000 0.00048 0.00032 -1.52528 D19 1.77047 0.00980 0.00000 0.01726 0.01700 1.78747 D20 -1.52293 -0.00785 0.00000 -0.00257 -0.00292 -1.52585 D21 0.14220 -0.00253 0.00000 0.01959 0.01956 0.16177 D22 -2.53822 -0.01328 0.00000 -0.05234 -0.05237 -2.59059 D23 -0.84200 0.00050 0.00000 -0.01605 -0.01626 -0.85826 D24 1.57123 -0.01239 0.00000 -0.04503 -0.04497 1.52626 D25 -3.01574 0.00139 0.00000 -0.00874 -0.00886 -3.02460 D26 0.92309 0.00834 0.00000 0.01232 0.01275 0.93584 D27 -0.92467 -0.00024 0.00000 -0.02083 -0.02105 -0.94572 D28 2.62489 0.01273 0.00000 0.04154 0.04173 2.66662 D29 -1.19685 0.00402 0.00000 0.01444 0.01464 -1.18221 D30 -3.04460 -0.00457 0.00000 -0.01871 -0.01916 -3.06376 D31 0.50495 0.00841 0.00000 0.04366 0.04362 0.54857 D32 3.10245 0.00246 0.00000 0.00233 0.00241 3.10486 D33 1.25470 -0.00613 0.00000 -0.03082 -0.03139 1.22331 D34 -1.47894 0.00685 0.00000 0.03155 0.03139 -1.44755 D35 -0.04645 -0.00830 0.00000 0.00103 0.00096 -0.04549 D36 1.54623 -0.00073 0.00000 0.06279 0.06301 1.60923 D37 -1.83644 -0.00845 0.00000 0.00278 0.00258 -1.83386 D38 0.44564 -0.00358 0.00000 -0.00001 -0.00022 0.44543 D39 2.03832 0.00399 0.00000 0.06174 0.06183 2.10015 D40 -1.34435 -0.00373 0.00000 0.00174 0.00140 -1.34295 D41 1.77387 0.00393 0.00000 0.01163 0.01156 1.78542 D42 -2.91664 0.01150 0.00000 0.07339 0.07360 -2.84304 D43 -0.01612 0.00378 0.00000 0.01338 0.01318 -0.00295 D44 -1.85636 0.00264 0.00000 0.01276 0.01275 -1.84361 D45 -0.26368 0.01021 0.00000 0.07452 0.07479 -0.18889 D46 2.63683 0.00249 0.00000 0.01451 0.01437 2.65120 Item Value Threshold Converged? Maximum Force 0.272357 0.000450 NO RMS Force 0.038869 0.000300 NO Maximum Displacement 0.107265 0.001800 NO RMS Displacement 0.031272 0.001200 NO Predicted change in Energy=-6.437914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283849 -1.298389 -0.686980 2 1 0 -1.075806 -1.882854 -1.189403 3 6 0 -0.294881 -1.311916 0.673403 4 1 0 -1.098135 -1.901911 1.152495 5 6 0 0.543467 -0.541538 1.495262 6 1 0 1.448065 -0.046864 1.107105 7 6 0 0.546299 -0.480721 -1.469483 8 1 0 1.434708 0.015142 -1.050997 9 1 0 0.430911 -0.535268 2.585336 10 1 0 0.470253 -0.467549 -2.562860 11 6 0 -0.283726 1.313257 0.901087 12 1 0 0.601129 2.016239 0.977956 13 1 0 -1.058928 1.163296 1.283613 14 6 0 -0.333200 1.325805 -0.941714 15 1 0 -1.119669 1.021026 -1.181643 16 1 0 0.531661 2.023182 -1.082215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105090 0.000000 3 C 1.360495 2.099014 0.000000 4 H 2.100231 2.342083 1.105821 0.000000 5 C 2.453458 3.410074 1.404195 2.159389 0.000000 6 H 2.790086 3.874885 2.196887 3.150618 1.101665 7 C 1.403580 2.162324 2.447535 3.405689 2.965370 8 H 2.193470 3.150274 2.779589 3.865976 2.754567 9 H 3.435300 4.281920 2.187566 2.501745 1.095888 10 H 2.185839 2.505947 3.431003 4.280315 4.059457 11 C 3.056575 3.900341 2.635052 3.326225 2.116024 12 H 3.813391 4.765761 3.460086 4.274326 2.610201 13 H 3.247133 3.923662 2.661352 3.068260 2.349239 14 C 2.636991 3.302773 3.093161 3.922881 3.192862 15 H 2.514552 2.904221 3.092585 3.740618 3.517591 16 H 3.442978 4.225228 3.858529 4.801721 3.636113 6 7 8 9 10 6 H 0.000000 7 C 2.764094 0.000000 8 H 2.159034 1.100128 0.000000 9 H 1.859652 4.056827 3.812280 0.000000 10 H 3.821221 1.096097 1.857120 5.148792 0.000000 11 C 2.211668 3.086568 2.906673 2.600856 3.967201 12 H 2.233914 3.496823 2.969156 3.020403 4.327090 13 H 2.789382 3.585957 3.603732 2.607532 4.448978 14 C 3.042168 2.077401 2.203470 4.060486 2.547503 15 H 3.601668 2.261315 2.748401 4.360789 2.579044 16 H 3.149287 2.533717 2.201975 4.472891 2.898244 11 12 13 14 15 11 C 0.000000 12 H 1.132723 0.000000 13 H 0.877355 1.891224 0.000000 14 C 1.843508 2.243836 2.346311 0.000000 15 H 2.263175 2.935210 2.470105 0.876920 0.000000 16 H 2.258835 2.061354 2.977671 1.119847 1.934190 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 0.312047 -1.345211 -0.281353 2 1 0 0.631366 -2.048666 -1.071550 3 6 0 -0.994457 -0.966348 -0.302689 4 1 0 -1.616535 -1.392399 -1.111602 5 6 0 -1.566508 0.007087 0.532144 6 1 0 -1.059796 0.367924 1.441376 7 6 0 1.290016 -0.788553 0.557543 8 1 0 1.024765 -0.194235 1.444509 9 1 0 -2.607628 0.327177 0.411396 10 1 0 2.341451 -1.090751 0.489789 11 6 0 -0.456553 1.613149 -0.284018 12 1 0 -0.334995 2.307423 0.602700 13 1 0 -0.859665 1.580641 -1.062604 14 6 0 1.312131 1.094480 -0.319552 15 1 0 1.460587 0.734454 -1.105256 16 1 0 1.640392 1.720806 0.548791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0108106 3.8694260 2.3606430 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 141.2482714526 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996996 0.006119 0.000157 0.077207 Ang= 8.88 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) = 0.304443189063 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0143 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 -0.004123135 -0.011861243 -0.003255298 2 1 0.002710434 -0.000883342 -0.003843341 3 6 -0.002415869 -0.012428879 0.005933453 4 1 0.002577529 -0.000909301 0.003380612 5 6 -0.017915084 0.066399172 -0.018975028 6 1 0.010160056 -0.016840800 0.002069082 7 6 -0.015471030 0.063021387 0.012746761 8 1 0.012077678 -0.016499288 -0.001414018 9 1 -0.000347788 -0.003126445 -0.000908878 10 1 0.000137829 -0.003852640 0.000286752 11 6 0.229117363 0.006369153 -0.199483344 12 1 -0.025866006 -0.013347277 0.019399586 13 1 -0.194204581 -0.021847921 0.100128646 14 6 0.233559842 0.023146455 0.179084608 15 1 -0.202467048 -0.049749106 -0.076444812 16 1 -0.027530191 -0.007589925 -0.018704779 ------------------------------------------------------------------- Cartesian Forces: Max 0.233559842 RMS 0.077743056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219789396 RMS 0.032101241 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08796 -0.00282 0.00320 0.00385 0.00714 Eigenvalues --- 0.00942 0.00958 0.01289 0.01439 0.01628 Eigenvalues --- 0.01750 0.01850 0.01895 0.02236 0.02737 Eigenvalues --- 0.02848 0.03010 0.03625 0.04376 0.04941 Eigenvalues --- 0.05088 0.05830 0.06417 0.06997 0.07548 Eigenvalues --- 0.09657 0.12120 0.12463 0.13801 0.22613 Eigenvalues --- 0.25225 0.29700 0.34847 0.34999 0.35581 Eigenvalues --- 0.36354 0.37260 0.47720 0.61311 0.67587 Eigenvalues --- 1.14862 1.41588 Eigenvectors required to have negative eigenvalues: R17 R14 R8 A24 A28 1 -0.57367 0.45817 0.35154 -0.21459 0.16483 D46 A20 A12 A15 R2 1 0.12553 -0.12298 -0.11688 0.11675 0.11650 RFO step: Lambda0=6.306906489D-03 Lambda=-1.64252302D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.03379574 RMS(Int)= 0.00133196 Iteration 2 RMS(Cart)= 0.00098096 RMS(Int)= 0.00067750 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00067750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08832 0.00027 0.00000 -0.00047 -0.00047 2.08784 R2 2.57096 -0.00040 0.00000 -0.01542 -0.01554 2.55543 R3 2.65238 0.00664 0.00000 0.01483 0.01490 2.66728 R4 2.08970 0.00008 0.00000 -0.00195 -0.00195 2.08774 R5 2.65354 -0.00112 0.00000 0.02065 0.02045 2.67400 R6 2.08184 0.00513 0.00000 0.00670 0.00733 2.08917 R7 2.07093 -0.00089 0.00000 -0.00125 -0.00125 2.06967 R8 3.99871 -0.02750 0.00000 -0.16927 -0.17173 3.82697 R9 4.43942 0.03482 0.00000 0.00225 0.00322 4.44264 R10 4.17945 -0.01943 0.00000 -0.03251 -0.03296 4.14649 R11 4.22149 -0.01295 0.00000 -0.03758 -0.03673 4.18476 R12 2.07894 0.00178 0.00000 0.00064 0.00064 2.07958 R13 2.07132 -0.00034 0.00000 -0.00042 -0.00042 2.07091 R14 3.92572 -0.03160 0.00000 -0.03494 -0.03461 3.89111 R15 2.14054 -0.02137 0.00000 -0.01259 -0.01241 2.12812 R16 1.65796 0.18304 0.00000 0.06217 0.06255 1.72051 R17 3.48372 -0.08785 0.00000 -0.11646 -0.11634 3.36738 R18 1.65714 0.21979 0.00000 0.06975 0.06975 1.72689 R19 2.11620 -0.02364 0.00000 -0.01471 -0.01471 2.10150 A1 2.03034 0.00554 0.00000 0.01377 0.01377 2.04411 A2 2.06974 -0.00108 0.00000 -0.00097 -0.00094 2.06880 A3 2.17493 -0.00483 0.00000 -0.01382 -0.01391 2.16102 A4 2.03131 0.00868 0.00000 0.01825 0.01836 2.04966 A5 2.18333 -0.00998 0.00000 -0.02090 -0.02124 2.16209 A6 2.06328 0.00098 0.00000 0.00144 0.00158 2.06486 A7 2.12982 -0.00302 0.00000 -0.01775 -0.01891 2.11092 A8 2.12234 -0.00514 0.00000 -0.00861 -0.00909 2.11325 A9 1.65405 0.00218 0.00000 0.01609 0.01631 1.67036 A10 1.50893 -0.01278 0.00000 -0.00558 -0.00488 1.50406 A11 2.01776 0.00562 0.00000 0.01375 0.01239 2.03016 A12 1.77469 0.04243 0.00000 0.07367 0.07226 1.84694 A13 1.80713 0.01126 0.00000 -0.00165 -0.00252 1.80462 A14 1.58620 -0.01512 0.00000 0.00400 0.00444 1.59065 A15 1.69487 -0.01183 0.00000 -0.08168 -0.08255 1.61232 A16 2.12719 0.00344 0.00000 0.00952 0.00955 2.13674 A17 2.12009 -0.00667 0.00000 -0.00864 -0.00864 2.11145 A18 1.68561 -0.00027 0.00000 -0.01835 -0.01804 1.66757 A19 2.01536 0.00057 0.00000 -0.00079 -0.00083 2.01453 A20 1.42355 0.00882 0.00000 0.00009 -0.00006 1.42349 A21 1.78605 0.00521 0.00000 0.02110 0.02111 1.80716 A22 1.79216 0.00474 0.00000 -0.00824 -0.00932 1.78284 A23 1.87250 0.01345 0.00000 0.00101 0.00088 1.87338 A24 2.14853 -0.00927 0.00000 0.10646 0.10566 2.25419 A25 1.68939 0.00847 0.00000 -0.02762 -0.02750 1.66189 A26 2.44450 -0.01089 0.00000 -0.03811 -0.04071 2.40379 A27 1.65547 0.00744 0.00000 0.01920 0.01889 1.67436 A28 1.99685 0.00464 0.00000 -0.04587 -0.04645 1.95040 A29 1.80974 0.00572 0.00000 0.02690 0.02659 1.83632 A30 1.57874 0.00426 0.00000 -0.01480 -0.01501 1.56374 A31 1.75453 -0.00175 0.00000 -0.00942 -0.00995 1.74458 A32 1.87046 0.00691 0.00000 0.01340 0.01352 1.88399 A33 1.67994 0.00451 0.00000 0.02144 0.02141 1.70135 A34 2.63572 -0.01422 0.00000 -0.02628 -0.02690 2.60882 D1 -0.00544 0.00326 0.00000 0.00347 0.00341 -0.00202 D2 -3.03449 0.00650 0.00000 0.01598 0.01623 -3.01826 D3 2.99666 0.00017 0.00000 -0.00504 -0.00528 2.99138 D4 -0.03240 0.00342 0.00000 0.00747 0.00754 -0.02486 D5 -2.99232 0.01296 0.00000 0.01493 0.01493 -2.97739 D6 -0.07693 -0.00141 0.00000 0.01532 0.01526 -0.06167 D7 1.82244 0.00254 0.00000 0.02558 0.02583 1.84828 D8 0.29168 0.01563 0.00000 0.02256 0.02268 0.31436 D9 -3.07611 0.00126 0.00000 0.02295 0.02301 -3.05311 D10 -1.17674 0.00522 0.00000 0.03320 0.03358 -1.14316 D11 -0.27082 -0.01845 0.00000 -0.06353 -0.06306 -0.33388 D12 3.05270 -0.00179 0.00000 0.02076 0.02021 3.07292 D13 1.14856 -0.01537 0.00000 0.01442 0.01503 1.16360 D14 1.50189 0.02349 0.00000 0.01886 0.01729 1.51918 D15 2.98519 -0.01558 0.00000 -0.05176 -0.05111 2.93408 D16 0.02553 0.00107 0.00000 0.03253 0.03217 0.05770 D17 -1.87861 -0.01251 0.00000 0.02619 0.02699 -1.85162 D18 -1.52528 0.02635 0.00000 0.03062 0.02925 -1.49604 D19 1.78747 0.00979 0.00000 0.08967 0.08835 1.87582 D20 -1.52585 -0.00693 0.00000 0.00815 0.00694 -1.51891 D21 0.16177 -0.00116 0.00000 0.05369 0.05404 0.21581 D22 -2.59059 -0.01394 0.00000 -0.05003 -0.04990 -2.64049 D23 -0.85826 -0.00045 0.00000 -0.03184 -0.03250 -0.89076 D24 1.52626 -0.01221 0.00000 -0.04604 -0.04527 1.48099 D25 -3.02460 0.00127 0.00000 -0.02785 -0.02787 -3.05246 D26 0.93584 0.00790 0.00000 -0.00272 -0.00256 0.93328 D27 -0.94572 -0.00084 0.00000 -0.01506 -0.01476 -0.96048 D28 2.66662 0.01347 0.00000 0.02340 0.02324 2.68986 D29 -1.18221 0.00400 0.00000 -0.01426 -0.01418 -1.19639 D30 -3.06376 -0.00474 0.00000 -0.02660 -0.02638 -3.09014 D31 0.54857 0.00957 0.00000 0.01186 0.01162 0.56019 D32 3.10486 0.00222 0.00000 -0.01212 -0.01207 3.09279 D33 1.22331 -0.00652 0.00000 -0.02446 -0.02427 1.19903 D34 -1.44755 0.00779 0.00000 0.01400 0.01373 -1.43382 D35 -0.04549 -0.00676 0.00000 0.01756 0.01796 -0.02753 D36 1.60923 0.00161 0.00000 0.01407 0.01451 1.62374 D37 -1.83386 -0.00712 0.00000 0.01704 0.01737 -1.81649 D38 0.44543 -0.00293 0.00000 0.01814 0.01743 0.46285 D39 2.10015 0.00544 0.00000 0.01465 0.01397 2.11412 D40 -1.34295 -0.00330 0.00000 0.01762 0.01684 -1.32610 D41 1.78542 0.00313 0.00000 0.01560 0.01477 1.80020 D42 -2.84304 0.01150 0.00000 0.01212 0.01132 -2.83173 D43 -0.00295 0.00277 0.00000 0.01509 0.01419 0.01124 D44 -1.84361 -0.00009 0.00000 -0.06788 -0.06682 -1.91044 D45 -0.18889 0.00828 0.00000 -0.07136 -0.07028 -0.25917 D46 2.65120 -0.00046 0.00000 -0.06839 -0.06741 2.58379 Item Value Threshold Converged? Maximum Force 0.219789 0.000450 NO RMS Force 0.032101 0.000300 NO Maximum Displacement 0.116850 0.001800 NO RMS Displacement 0.033953 0.001200 NO Predicted change in Energy=-5.159766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290252 -1.299321 -0.688573 2 1 0 -1.077769 -1.880668 -1.200942 3 6 0 -0.306714 -1.297261 0.663598 4 1 0 -1.105423 -1.873776 1.163847 5 6 0 0.539287 -0.491098 1.461509 6 1 0 1.464813 -0.052499 1.045271 7 6 0 0.553141 -0.476022 -1.465167 8 1 0 1.448303 0.010721 -1.049480 9 1 0 0.443849 -0.478343 2.552493 10 1 0 0.470903 -0.455381 -2.557759 11 6 0 -0.276031 1.275109 0.898492 12 1 0 0.593124 1.982851 1.007549 13 1 0 -1.109094 1.171872 1.251026 14 6 0 -0.311302 1.299807 -0.882930 15 1 0 -1.125447 0.984501 -1.152810 16 1 0 0.546913 1.990443 -1.035162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104839 0.000000 3 C 1.352274 2.100333 0.000000 4 H 2.103798 2.364960 1.104787 0.000000 5 C 2.442174 3.410927 1.415019 2.169210 0.000000 6 H 2.764242 3.853881 2.198503 3.152336 1.105542 7 C 1.411464 2.168574 2.438324 3.408264 2.926748 8 H 2.206589 3.159325 2.779485 3.869323 2.717204 9 H 3.423072 4.286037 2.191323 2.505158 1.095225 10 H 2.187566 2.504153 3.419151 4.283340 4.020009 11 C 3.024346 3.874189 2.583254 3.267076 2.025147 12 H 3.798662 4.753535 3.418646 4.216997 2.515830 13 H 3.246436 3.915499 2.661861 3.046898 2.350943 14 C 2.606470 3.286948 3.022669 3.858957 3.070380 15 H 2.475663 2.865970 3.029207 3.679272 3.432695 16 H 3.412260 4.201497 3.797823 4.743210 3.520152 6 7 8 9 10 6 H 0.000000 7 C 2.704222 0.000000 8 H 2.095769 1.100467 0.000000 9 H 1.869607 4.019147 3.771249 0.000000 10 H 3.759255 1.095878 1.856736 5.110376 0.000000 11 C 2.194226 3.056283 2.892507 2.515659 3.936772 12 H 2.214479 3.487402 2.975230 2.909744 4.321034 13 H 2.857695 3.585566 3.630548 2.613170 4.432966 14 C 2.949792 2.059085 2.187622 3.941345 2.549036 15 H 3.551954 2.246854 2.753745 4.281573 2.568166 16 H 3.056854 2.503676 2.175318 4.356236 2.882037 11 12 13 14 15 11 C 0.000000 12 H 1.126153 0.000000 13 H 0.910457 1.901187 0.000000 14 C 1.781942 2.204187 2.281799 0.000000 15 H 2.239152 2.935530 2.411182 0.913831 0.000000 16 H 2.219900 2.043247 2.939230 1.112064 1.955134 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 0.781464 -1.144174 -0.280688 2 1 0 1.337813 -1.689724 -1.063964 3 6 0 -0.566501 -1.251198 -0.294104 4 1 0 -1.019882 -1.873606 -1.086321 5 6 0 -1.425489 -0.504026 0.546225 6 1 0 -1.044540 -0.024657 1.466717 7 6 0 1.490475 -0.253115 0.553306 8 1 0 1.038279 0.206941 1.444876 9 1 0 -2.514097 -0.580091 0.453145 10 1 0 2.577727 -0.145301 0.468404 11 6 0 -1.007844 1.294065 -0.286638 12 1 0 -1.172252 1.998847 0.576191 13 1 0 -1.352175 1.154953 -1.117912 14 6 0 0.765741 1.461851 -0.326173 15 1 0 1.058914 1.161683 -1.137982 16 1 0 0.863133 2.170529 0.525282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0765055 4.0035789 2.4403930 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 142.0357456862 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982513 0.005253 -0.005431 -0.186043 Ang= 21.46 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) = 0.252730191851 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0119 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 -0.002346035 -0.012238273 -0.008465458 2 1 0.003108286 -0.001138475 -0.003621747 3 6 -0.002203828 -0.013564384 0.010661002 4 1 0.002814696 -0.001123828 0.003094908 5 6 -0.021780552 0.072908306 -0.021891236 6 1 0.009217332 -0.018346194 0.004660883 7 6 -0.018301882 0.064606118 0.015520619 8 1 0.012580324 -0.018527889 -0.001859586 9 1 0.000657078 -0.003588519 0.000005361 10 1 0.000217985 -0.003573331 0.000134272 11 6 0.192618242 -0.017461690 -0.168263637 12 1 -0.022862868 -0.008812006 0.020177907 13 1 -0.157326798 -0.005597426 0.075242926 14 6 0.183200222 -0.001181652 0.161028365 15 1 -0.155215764 -0.029546755 -0.065559948 16 1 -0.024376438 -0.002814003 -0.020864630 ------------------------------------------------------------------- Cartesian Forces: Max 0.192618242 RMS 0.064474077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167840550 RMS 0.025733999 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 --- -0.08551 -0.00364 0.00367 0.00462 0.00843 Eigenvalues --- 0.00943 0.01083 0.01319 0.01528 0.01659 Eigenvalues --- 0.01782 0.01863 0.01896 0.02245 0.02680 Eigenvalues --- 0.02802 0.02938 0.03606 0.04641 0.04940 Eigenvalues --- 0.05150 0.05807 0.06509 0.07191 0.07663 Eigenvalues --- 0.09612 0.12108 0.12464 0.13785 0.22583 Eigenvalues --- 0.25217 0.29522 0.34847 0.34999 0.35578 Eigenvalues --- 0.36348 0.37259 0.47721 0.61280 0.67596 Eigenvalues --- 1.12511 1.41166 Eigenvectors required to have negative eigenvalues: R17 R14 R8 A24 A28 1 -0.60567 0.45379 0.33450 -0.19180 0.15451 A20 R3 R2 D46 R5 1 -0.12286 -0.11341 0.11315 0.11299 -0.10929 RFO step: Lambda0=5.917156770D-03 Lambda=-1.41063528D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.03068642 RMS(Int)= 0.00285090 Iteration 2 RMS(Cart)= 0.00345702 RMS(Int)= 0.00049522 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00049521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08784 0.00006 0.00000 -0.00179 -0.00179 2.08605 R2 2.55543 0.00328 0.00000 -0.01419 -0.01410 2.54133 R3 2.66728 0.00464 0.00000 0.02573 0.02544 2.69272 R4 2.08774 -0.00005 0.00000 -0.00105 -0.00105 2.08670 R5 2.67400 -0.00011 0.00000 0.01302 0.01342 2.68742 R6 2.08917 0.00452 0.00000 -0.00706 -0.00699 2.08218 R7 2.06967 -0.00009 0.00000 0.00055 0.00055 2.07022 R8 3.82697 -0.03056 0.00000 0.00165 0.00166 3.82863 R9 4.44264 0.02878 0.00000 0.00117 0.00089 4.44353 R10 4.14649 -0.01736 0.00000 -0.00306 -0.00302 4.14347 R11 4.18476 -0.01127 0.00000 -0.00774 -0.00776 4.17700 R12 2.07958 0.00134 0.00000 0.00302 0.00302 2.08260 R13 2.07091 -0.00022 0.00000 0.00112 0.00112 2.07203 R14 3.89111 -0.03073 0.00000 -0.22733 -0.22722 3.66388 R15 2.12812 -0.01596 0.00000 -0.01253 -0.01251 2.11561 R16 1.72051 0.14316 0.00000 0.05439 0.05461 1.77512 R17 3.36738 -0.07947 0.00000 -0.10105 -0.10115 3.26623 R18 1.72689 0.16784 0.00000 0.05754 0.05754 1.78443 R19 2.10150 -0.01770 0.00000 -0.00515 -0.00515 2.09635 A1 2.04411 0.00552 0.00000 0.01625 0.01640 2.06051 A2 2.06880 -0.00077 0.00000 -0.00161 -0.00153 2.06728 A3 2.16102 -0.00527 0.00000 -0.01677 -0.01716 2.14386 A4 2.04966 0.00791 0.00000 0.01433 0.01410 2.06376 A5 2.16209 -0.00951 0.00000 -0.01582 -0.01547 2.14662 A6 2.06486 0.00117 0.00000 0.00043 0.00027 2.06513 A7 2.11092 -0.00275 0.00000 0.01529 0.01543 2.12635 A8 2.11325 -0.00527 0.00000 -0.01338 -0.01356 2.09969 A9 1.67036 0.00187 0.00000 -0.02070 -0.02045 1.64991 A10 1.50406 -0.00963 0.00000 -0.02389 -0.02383 1.48023 A11 2.03016 0.00412 0.00000 0.00113 0.00109 2.03124 A12 1.84694 0.03603 0.00000 0.01248 0.01245 1.85939 A13 1.80462 0.00989 0.00000 0.01386 0.01378 1.81839 A14 1.59065 -0.01172 0.00000 -0.00193 -0.00207 1.58857 A15 1.61232 -0.01312 0.00000 -0.00126 -0.00126 1.61106 A16 2.13674 0.00320 0.00000 -0.00667 -0.00970 2.12704 A17 2.11145 -0.00649 0.00000 -0.01742 -0.01821 2.09325 A18 1.66757 0.00003 0.00000 0.01347 0.01361 1.68118 A19 2.01453 0.00043 0.00000 0.00236 0.00023 2.01477 A20 1.42349 0.00956 0.00000 0.08407 0.08436 1.50785 A21 1.80716 0.00507 0.00000 0.00546 0.00552 1.81268 A22 1.78284 0.00313 0.00000 -0.00382 -0.00383 1.77902 A23 1.87338 0.01327 0.00000 0.00585 0.00555 1.87893 A24 2.25419 -0.00892 0.00000 -0.02276 -0.02267 2.23152 A25 1.66189 0.00829 0.00000 0.01483 0.01449 1.67637 A26 2.40379 -0.01322 0.00000 -0.01160 -0.01184 2.39195 A27 1.67436 0.00767 0.00000 0.02360 0.02340 1.69776 A28 1.95040 0.00803 0.00000 0.00724 0.00693 1.95733 A29 1.83632 0.00548 0.00000 0.02050 0.02038 1.85670 A30 1.56374 0.00489 0.00000 0.06402 0.06378 1.62752 A31 1.74458 -0.00179 0.00000 -0.00226 -0.00265 1.74193 A32 1.88399 0.00665 0.00000 0.00362 0.00178 1.88576 A33 1.70135 0.00523 0.00000 0.01130 0.01101 1.71236 A34 2.60882 -0.01528 0.00000 -0.05788 -0.05915 2.54967 D1 -0.00202 0.00255 0.00000 -0.00049 -0.00067 -0.00270 D2 -3.01826 0.00644 0.00000 0.00941 0.00923 -3.00903 D3 2.99138 -0.00158 0.00000 -0.01746 -0.01777 2.97360 D4 -0.02486 0.00231 0.00000 -0.00756 -0.00787 -0.03273 D5 -2.97739 0.01369 0.00000 0.07330 0.07288 -2.90451 D6 -0.06167 -0.00185 0.00000 -0.04478 -0.04458 -0.10625 D7 1.84828 0.00226 0.00000 -0.03462 -0.03478 1.81350 D8 0.31436 0.01738 0.00000 0.08911 0.08862 0.40298 D9 -3.05311 0.00185 0.00000 -0.02897 -0.02883 -3.08194 D10 -1.14316 0.00595 0.00000 -0.01881 -0.01903 -1.16219 D11 -0.33388 -0.01901 0.00000 -0.02187 -0.02179 -0.35567 D12 3.07292 -0.00206 0.00000 -0.03576 -0.03563 3.03729 D13 1.16360 -0.01361 0.00000 -0.03432 -0.03455 1.12904 D14 1.51918 0.01706 0.00000 -0.02011 -0.02028 1.49890 D15 2.93408 -0.01553 0.00000 -0.01280 -0.01281 2.92128 D16 0.05770 0.00142 0.00000 -0.02670 -0.02664 0.03106 D17 -1.85162 -0.01013 0.00000 -0.02525 -0.02557 -1.87719 D18 -1.49604 0.02054 0.00000 -0.01104 -0.01129 -1.50733 D19 1.87582 0.01055 0.00000 -0.02430 -0.02433 1.85148 D20 -1.51891 -0.00694 0.00000 -0.01330 -0.01327 -1.53218 D21 0.21581 0.00057 0.00000 -0.00830 -0.00844 0.20737 D22 -2.64049 -0.01412 0.00000 -0.02274 -0.02291 -2.66340 D23 -0.89076 -0.00105 0.00000 0.00307 0.00264 -0.88812 D24 1.48099 -0.01193 0.00000 -0.00504 -0.00496 1.47602 D25 -3.05246 0.00114 0.00000 0.02077 0.02058 -3.03188 D26 0.93328 0.00755 0.00000 0.03278 0.03334 0.96661 D27 -0.96048 -0.00122 0.00000 0.00910 0.00927 -0.95121 D28 2.68986 0.01380 0.00000 0.04879 0.04896 2.73882 D29 -1.19639 0.00411 0.00000 0.03923 0.03914 -1.15725 D30 -3.09014 -0.00466 0.00000 0.01555 0.01507 -3.07507 D31 0.56019 0.01036 0.00000 0.05524 0.05476 0.61495 D32 3.09279 0.00205 0.00000 0.02051 0.02037 3.11315 D33 1.19903 -0.00672 0.00000 -0.00317 -0.00370 1.19533 D34 -1.43382 0.00830 0.00000 0.03652 0.03599 -1.39783 D35 -0.02753 -0.00568 0.00000 -0.02210 -0.02230 -0.04983 D36 1.62374 0.00355 0.00000 0.05606 0.05582 1.67955 D37 -1.81649 -0.00647 0.00000 -0.02719 -0.02718 -1.84367 D38 0.46285 -0.00241 0.00000 -0.01887 -0.01916 0.44370 D39 2.11412 0.00682 0.00000 0.05929 0.05896 2.17308 D40 -1.32610 -0.00319 0.00000 -0.02395 -0.02404 -1.35014 D41 1.80020 0.00285 0.00000 -0.01680 -0.01691 1.78329 D42 -2.83173 0.01208 0.00000 0.06136 0.06121 -2.77051 D43 0.01124 0.00206 0.00000 -0.02188 -0.02178 -0.01055 D44 -1.91044 -0.00155 0.00000 -0.00526 -0.00533 -1.91576 D45 -0.25917 0.00768 0.00000 0.07290 0.07279 -0.18638 D46 2.58379 -0.00233 0.00000 -0.01035 -0.01020 2.57358 Item Value Threshold Converged? Maximum Force 0.167841 0.000450 NO RMS Force 0.025734 0.000300 NO Maximum Displacement 0.120775 0.001800 NO RMS Displacement 0.032680 0.001200 NO Predicted change in Energy=-4.276382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303528 -1.276321 -0.676994 2 1 0 -1.090715 -1.837244 -1.210172 3 6 0 -0.310453 -1.299802 0.667596 4 1 0 -1.103408 -1.875972 1.176103 5 6 0 0.551949 -0.493700 1.460620 6 1 0 1.479278 -0.059866 1.053303 7 6 0 0.542701 -0.412111 -1.430285 8 1 0 1.473794 0.001683 -1.010298 9 1 0 0.443362 -0.474598 2.550573 10 1 0 0.469691 -0.391935 -2.524135 11 6 0 -0.260588 1.258889 0.849894 12 1 0 0.599403 1.966003 0.967177 13 1 0 -1.115120 1.147616 1.223763 14 6 0 -0.298537 1.245136 -0.878048 15 1 0 -1.157549 0.962185 -1.149534 16 1 0 0.538020 1.950974 -1.058603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103891 0.000000 3 C 1.344813 2.103251 0.000000 4 H 2.105554 2.386623 1.104232 0.000000 5 C 2.431816 3.411244 1.422120 2.175278 0.000000 6 H 2.766241 3.858401 2.211187 3.159682 1.101843 7 C 1.424926 2.178877 2.432483 3.412598 2.892071 8 H 2.214331 3.162010 2.773577 3.866252 2.683401 9 H 3.408488 4.284087 2.189703 2.499103 1.095515 10 H 2.189050 2.500057 3.408812 4.285881 3.986904 11 C 2.959818 3.810383 2.565661 3.262531 2.026023 12 H 3.745831 4.697024 3.403391 4.207611 2.509158 13 H 3.185441 3.851497 2.635653 3.023987 2.351412 14 C 2.529466 3.199831 2.977561 3.822129 3.035827 15 H 2.442039 2.800883 3.022601 3.669694 3.443093 16 H 3.356973 4.126300 3.777197 4.725856 3.510429 6 7 8 9 10 6 H 0.000000 7 C 2.677585 0.000000 8 H 2.064526 1.102065 0.000000 9 H 1.867336 3.982588 3.737437 0.000000 10 H 3.731970 1.096470 1.858726 5.075450 0.000000 11 C 2.192630 2.938831 2.837069 2.528405 3.826565 12 H 2.210371 3.377345 2.921219 2.913421 4.214969 13 H 2.866701 3.496440 3.606476 2.611679 4.350700 14 C 2.931514 1.938844 2.169061 3.906833 2.445360 15 H 3.584681 2.204169 2.804624 4.279959 2.524100 16 H 3.064244 2.392141 2.162809 4.349542 2.764359 11 12 13 14 15 11 C 0.000000 12 H 1.119532 0.000000 13 H 0.939353 1.917077 0.000000 14 C 1.728413 2.175041 2.256973 0.000000 15 H 2.211398 2.928310 2.380908 0.944281 0.000000 16 H 2.181540 2.026766 2.930435 1.109340 1.964924 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 0.381986 -1.312209 -0.269679 2 1 0 0.771630 -2.002689 -1.037787 3 6 0 -0.930513 -1.019830 -0.289214 4 1 0 -1.557000 -1.480948 -1.072932 5 6 0 -1.515481 -0.028203 0.545599 6 1 0 -1.021282 0.321805 1.466100 7 6 0 1.313822 -0.627222 0.562719 8 1 0 0.999118 -0.102547 1.479357 9 1 0 -2.570073 0.243203 0.425901 10 1 0 2.382121 -0.866067 0.499969 11 6 0 -0.507321 1.510651 -0.303113 12 1 0 -0.458658 2.247527 0.538313 13 1 0 -0.893573 1.468132 -1.158324 14 6 0 1.169250 1.091015 -0.323777 15 1 0 1.370038 0.730181 -1.172982 16 1 0 1.507219 1.756187 0.497173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2370090 4.0557273 2.5232185 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 142.8517082748 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987354 0.007594 0.004922 0.158271 Ang= 18.24 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) = 0.209751426446 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0098 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 -0.001171840 -0.014371309 -0.013476507 2 1 0.003390578 -0.001392616 -0.003432942 3 6 0.000199128 -0.013157741 0.015087256 4 1 0.003146005 -0.001534810 0.002907974 5 6 -0.027052883 0.073021942 -0.022151222 6 1 0.010904251 -0.018927672 0.003879206 7 6 -0.023690555 0.069650645 0.019500332 8 1 0.012403951 -0.019590851 -0.003006447 9 1 0.001053266 -0.003162849 -0.000000173 10 1 0.001114284 -0.004215802 -0.001021686 11 6 0.156316159 -0.027893228 -0.146818355 12 1 -0.020091584 -0.005404988 0.021446277 13 1 -0.123122827 -0.000839770 0.062724412 14 6 0.155430580 -0.024366892 0.139328306 15 1 -0.125946463 -0.009911086 -0.053449904 16 1 -0.022882051 0.002097028 -0.021516528 ------------------------------------------------------------------- Cartesian Forces: Max 0.156316159 RMS 0.054958823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132910327 RMS 0.021193755 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08546 -0.00545 0.00365 0.00466 0.00790 Eigenvalues --- 0.00943 0.01176 0.01297 0.01466 0.01649 Eigenvalues --- 0.01783 0.01893 0.01900 0.02177 0.02467 Eigenvalues --- 0.02785 0.02852 0.03740 0.04832 0.04955 Eigenvalues --- 0.05210 0.05903 0.06651 0.07435 0.07906 Eigenvalues --- 0.09660 0.12095 0.12479 0.13775 0.22553 Eigenvalues --- 0.25247 0.29527 0.34846 0.34997 0.35576 Eigenvalues --- 0.36351 0.37263 0.47746 0.61233 0.67540 Eigenvalues --- 1.11485 1.40872 Eigenvectors required to have negative eigenvalues: R17 R14 R8 A24 A28 1 0.61498 -0.45494 -0.32873 0.18832 -0.14454 A20 D46 R3 R5 R2 1 0.11833 -0.11679 0.11086 0.10796 -0.10636 RFO step: Lambda0=2.816842743D-03 Lambda=-1.25126194D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.02894423 RMS(Int)= 0.00237480 Iteration 2 RMS(Cart)= 0.00267077 RMS(Int)= 0.00067372 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00067372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08605 -0.00005 0.00000 -0.00269 -0.00269 2.08336 R2 2.54133 0.00683 0.00000 0.00083 0.00129 2.54262 R3 2.69272 0.00412 0.00000 0.02053 0.02073 2.71345 R4 2.08670 -0.00012 0.00000 -0.00068 -0.00068 2.08602 R5 2.68742 -0.00119 0.00000 0.00527 0.00555 2.69297 R6 2.08218 0.00387 0.00000 -0.00583 -0.00597 2.07622 R7 2.07022 -0.00016 0.00000 0.00004 0.00004 2.07027 R8 3.82863 -0.02792 0.00000 0.02298 0.02306 3.85169 R9 4.44353 0.02047 0.00000 0.00589 0.00549 4.44901 R10 4.14347 -0.01427 0.00000 0.00257 0.00287 4.14633 R11 4.17700 -0.00987 0.00000 -0.00820 -0.00841 4.16859 R12 2.08260 0.00198 0.00000 0.00601 0.00601 2.08861 R13 2.07203 0.00087 0.00000 0.00401 0.00401 2.07604 R14 3.66388 -0.03241 0.00000 -0.22155 -0.22161 3.44227 R15 2.11561 -0.01211 0.00000 -0.00869 -0.00862 2.10699 R16 1.77512 0.11414 0.00000 0.05511 0.05533 1.83045 R17 3.26623 -0.06964 0.00000 -0.10380 -0.10426 3.16197 R18 1.78443 0.13291 0.00000 0.05696 0.05696 1.84139 R19 2.09635 -0.01242 0.00000 0.00179 0.00179 2.09814 A1 2.06051 0.00582 0.00000 0.01576 0.01573 2.07624 A2 2.06728 0.00004 0.00000 0.00411 0.00397 2.07124 A3 2.14386 -0.00656 0.00000 -0.02322 -0.02326 2.12060 A4 2.06376 0.00691 0.00000 0.00914 0.00910 2.07286 A5 2.14662 -0.00834 0.00000 -0.01158 -0.01153 2.13508 A6 2.06513 0.00094 0.00000 0.00140 0.00139 2.06651 A7 2.12635 -0.00229 0.00000 0.01044 0.01026 2.13661 A8 2.09969 -0.00513 0.00000 -0.01172 -0.01149 2.08820 A9 1.64991 0.00217 0.00000 -0.00707 -0.00679 1.64312 A10 1.48023 -0.00641 0.00000 -0.00366 -0.00333 1.47690 A11 2.03124 0.00375 0.00000 0.00277 0.00266 2.03390 A12 1.85939 0.03020 0.00000 0.00480 0.00464 1.86403 A13 1.81839 0.00893 0.00000 0.01164 0.01140 1.82979 A14 1.58857 -0.00967 0.00000 -0.00932 -0.00942 1.57915 A15 1.61106 -0.01253 0.00000 0.00522 0.00521 1.61627 A16 2.12704 0.00163 0.00000 -0.01953 -0.02400 2.10304 A17 2.09325 -0.00666 0.00000 -0.02039 -0.02204 2.07120 A18 1.68118 0.00253 0.00000 0.04387 0.04452 1.72570 A19 2.01477 -0.00010 0.00000 0.00005 -0.00250 2.01226 A20 1.50785 0.00909 0.00000 0.07012 0.07107 1.57891 A21 1.81268 0.00483 0.00000 0.00641 0.00647 1.81915 A22 1.77902 0.00152 0.00000 -0.00952 -0.00977 1.76924 A23 1.87893 0.01203 0.00000 0.01244 0.01200 1.89093 A24 2.23152 -0.00591 0.00000 -0.03421 -0.03407 2.19745 A25 1.67637 0.00733 0.00000 0.02117 0.02091 1.69729 A26 2.39195 -0.01461 0.00000 -0.02421 -0.02503 2.36692 A27 1.69776 0.00767 0.00000 0.02958 0.02963 1.72739 A28 1.95733 0.00750 0.00000 0.02179 0.02079 1.97812 A29 1.85670 0.00505 0.00000 0.01228 0.01207 1.86877 A30 1.62752 0.00524 0.00000 0.05758 0.05726 1.68477 A31 1.74193 -0.00101 0.00000 0.01439 0.01421 1.75614 A32 1.88576 0.00559 0.00000 0.00248 0.00110 1.88687 A33 1.71236 0.00571 0.00000 0.01415 0.01382 1.72618 A34 2.54967 -0.01588 0.00000 -0.07058 -0.07183 2.47784 D1 -0.00270 0.00160 0.00000 -0.00665 -0.00678 -0.00948 D2 -3.00903 0.00575 0.00000 0.00225 0.00186 -3.00717 D3 2.97360 -0.00338 0.00000 -0.02983 -0.02983 2.94377 D4 -0.03273 0.00077 0.00000 -0.02093 -0.02119 -0.05393 D5 -2.90451 0.01450 0.00000 0.08452 0.08359 -2.82092 D6 -0.10625 -0.00325 0.00000 -0.05321 -0.05263 -0.15887 D7 1.81350 0.00201 0.00000 -0.02355 -0.02371 1.78979 D8 0.40298 0.01898 0.00000 0.10675 0.10551 0.50849 D9 -3.08194 0.00122 0.00000 -0.03097 -0.03070 -3.11264 D10 -1.16219 0.00649 0.00000 -0.00131 -0.00178 -1.16398 D11 -0.35567 -0.01928 0.00000 -0.03392 -0.03373 -0.38941 D12 3.03729 -0.00227 0.00000 -0.04132 -0.04098 2.99632 D13 1.12904 -0.01284 0.00000 -0.04726 -0.04692 1.08212 D14 1.49890 0.01219 0.00000 -0.02962 -0.02943 1.46948 D15 2.92128 -0.01556 0.00000 -0.02558 -0.02569 2.89558 D16 0.03106 0.00145 0.00000 -0.03298 -0.03294 -0.00188 D17 -1.87719 -0.00912 0.00000 -0.03892 -0.03888 -1.91607 D18 -1.50733 0.01590 0.00000 -0.02128 -0.02139 -1.52872 D19 1.85148 0.01159 0.00000 -0.00904 -0.00896 1.84252 D20 -1.53218 -0.00597 0.00000 -0.00395 -0.00391 -1.53609 D21 0.20737 0.00078 0.00000 -0.01122 -0.01144 0.19592 D22 -2.66340 -0.01396 0.00000 -0.02280 -0.02230 -2.68570 D23 -0.88812 -0.00167 0.00000 0.00933 0.00967 -0.87845 D24 1.47602 -0.01156 0.00000 -0.01085 -0.01057 1.46545 D25 -3.03188 0.00072 0.00000 0.02128 0.02140 -3.01048 D26 0.96661 0.00652 0.00000 0.02396 0.02452 0.99113 D27 -0.95121 -0.00196 0.00000 0.00011 0.00066 -0.95055 D28 2.73882 0.01348 0.00000 0.04681 0.04729 2.78611 D29 -1.15725 0.00406 0.00000 0.03746 0.03669 -1.12056 D30 -3.07507 -0.00442 0.00000 0.01361 0.01283 -3.06224 D31 0.61495 0.01102 0.00000 0.06031 0.05946 0.67441 D32 3.11315 0.00172 0.00000 0.02006 0.01988 3.13304 D33 1.19533 -0.00676 0.00000 -0.00378 -0.00398 1.19135 D34 -1.39783 0.00869 0.00000 0.04292 0.04265 -1.35517 D35 -0.04983 -0.00424 0.00000 -0.01853 -0.01843 -0.06826 D36 1.67955 0.00542 0.00000 0.05079 0.05056 1.73011 D37 -1.84367 -0.00615 0.00000 -0.04117 -0.04110 -1.88477 D38 0.44370 -0.00147 0.00000 -0.01582 -0.01578 0.42792 D39 2.17308 0.00820 0.00000 0.05349 0.05321 2.22629 D40 -1.35014 -0.00338 0.00000 -0.03847 -0.03845 -1.38859 D41 1.78329 0.00279 0.00000 -0.01526 -0.01502 1.76827 D42 -2.77051 0.01246 0.00000 0.05405 0.05397 -2.71655 D43 -0.01055 0.00089 0.00000 -0.03791 -0.03769 -0.04824 D44 -1.91576 -0.00350 0.00000 -0.00090 -0.00070 -1.91647 D45 -0.18638 0.00616 0.00000 0.06841 0.06828 -0.11810 D46 2.57358 -0.00541 0.00000 -0.02355 -0.02337 2.55021 Item Value Threshold Converged? Maximum Force 0.132910 0.000450 NO RMS Force 0.021194 0.000300 NO Maximum Displacement 0.123256 0.001800 NO RMS Displacement 0.030293 0.001200 NO Predicted change in Energy=-4.026239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311724 -1.270426 -0.669459 2 1 0 -1.088472 -1.826179 -1.220127 3 6 0 -0.308825 -1.314570 0.675309 4 1 0 -1.091131 -1.899674 1.189304 5 6 0 0.556317 -0.500743 1.462711 6 1 0 1.486807 -0.073255 1.064524 7 6 0 0.517346 -0.346886 -1.391620 8 1 0 1.478246 -0.004667 -0.966033 9 1 0 0.429620 -0.469611 2.550453 10 1 0 0.457826 -0.331652 -2.488492 11 6 0 -0.240994 1.251796 0.793936 12 1 0 0.617877 1.949795 0.929196 13 1 0 -1.112442 1.139339 1.201591 14 6 0 -0.280785 1.207968 -0.878259 15 1 0 -1.183481 0.965306 -1.153492 16 1 0 0.532114 1.934396 -1.088581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102468 0.000000 3 C 1.345495 2.112408 0.000000 4 H 2.111499 2.410553 1.103875 0.000000 5 C 2.427355 3.414635 1.425057 2.178496 0.000000 6 H 2.770311 3.863215 2.217351 3.161826 1.098686 7 C 1.435897 2.190062 2.427172 3.414603 2.858740 8 H 2.212260 3.157612 2.757439 3.852042 2.644776 9 H 3.399813 4.285109 2.185275 2.492086 1.095538 10 H 2.186867 2.496678 3.400517 4.287673 3.956045 11 C 2.916870 3.774732 2.570002 3.287980 2.038224 12 H 3.713446 4.667890 3.402840 4.219808 2.508698 13 H 3.154195 3.828785 2.635232 3.039113 2.354317 14 C 2.487367 3.158367 2.962695 3.819544 3.016715 15 H 2.448009 2.793896 3.050798 3.702071 3.467090 16 H 3.340450 4.097015 3.791341 4.745922 3.526979 6 7 8 9 10 6 H 0.000000 7 C 2.654688 0.000000 8 H 2.031733 1.105245 0.000000 9 H 1.866207 3.944958 3.698846 0.000000 10 H 3.708030 1.098591 1.861735 5.040912 0.000000 11 C 2.194146 2.812031 2.762604 2.549180 3.710794 12 H 2.205921 3.266655 2.855180 2.918466 4.112323 13 H 2.871457 3.404382 3.566372 2.605015 4.271565 14 C 2.922382 1.821572 2.138312 3.882655 2.347089 15 H 3.623346 2.161334 2.839151 4.287224 2.481575 16 H 3.094828 2.301368 2.161053 4.362605 2.664627 11 12 13 14 15 11 C 0.000000 12 H 1.114969 0.000000 13 H 0.968633 1.930036 0.000000 14 C 1.673242 2.150533 2.241013 0.000000 15 H 2.182392 2.924328 2.362573 0.974422 0.000000 16 H 2.146511 2.019657 2.929432 1.110287 1.971450 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 0.056347 -1.363439 -0.247761 2 1 0 0.293336 -2.147001 -0.986206 3 6 0 -1.158444 -0.785748 -0.277973 4 1 0 -1.880612 -1.107363 -1.048413 5 6 0 -1.487530 0.339684 0.531899 6 1 0 -0.941222 0.581788 1.453877 7 6 0 1.118684 -0.834713 0.560749 8 1 0 0.893978 -0.288997 1.495237 9 1 0 -2.438918 0.859971 0.375802 10 1 0 2.100228 -1.327132 0.529166 11 6 0 -0.085296 1.549100 -0.319812 12 1 0 0.111713 2.272375 0.505546 13 1 0 -0.495550 1.593745 -1.196139 14 6 0 1.380077 0.741391 -0.314291 15 1 0 1.516724 0.355804 -1.198683 16 1 0 1.897295 1.329161 0.472950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4149029 4.0639183 2.5775418 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 143.4836266214 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992698 0.010157 0.004221 0.120124 Ang= 13.86 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) = 0.169756838001 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0079 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 -0.001524641 -0.013542406 -0.009421401 2 1 0.003751803 -0.001618082 -0.003041192 3 6 0.000536656 -0.012630531 0.010971352 4 1 0.003633388 -0.002069065 0.002500985 5 6 -0.029199966 0.071238595 -0.022765610 6 1 0.012258994 -0.018822830 0.003664493 7 6 -0.026629147 0.072523746 0.021191267 8 1 0.012018415 -0.019584460 -0.004753604 9 1 0.001349664 -0.002434332 0.000131259 10 1 0.002384934 -0.005033207 -0.002077458 11 6 0.122597619 -0.035396096 -0.123146077 12 1 -0.017835480 -0.002933405 0.021814579 13 1 -0.091938503 0.003774969 0.050978768 14 6 0.129691346 -0.042779342 0.118805436 15 1 -0.099093158 0.004161685 -0.043441991 16 1 -0.022001925 0.005144761 -0.021410807 ------------------------------------------------------------------- Cartesian Forces: Max 0.129691346 RMS 0.046402622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103033163 RMS 0.017201494 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08805 -0.00587 0.00369 0.00696 0.00873 Eigenvalues --- 0.00941 0.01283 0.01288 0.01452 0.01643 Eigenvalues --- 0.01778 0.01892 0.01895 0.02256 0.02584 Eigenvalues --- 0.02799 0.02863 0.03870 0.04779 0.04937 Eigenvalues --- 0.05215 0.05873 0.06600 0.07523 0.08166 Eigenvalues --- 0.09544 0.12070 0.12470 0.13757 0.22549 Eigenvalues --- 0.25257 0.29545 0.34846 0.34993 0.35573 Eigenvalues --- 0.36352 0.37272 0.47739 0.61176 0.67429 Eigenvalues --- 1.11533 1.40908 Eigenvectors required to have negative eigenvalues: R17 R14 R8 A24 A20 1 0.58421 -0.50769 -0.30616 0.17048 0.13809 A28 A30 D46 R3 R5 1 -0.12889 0.11738 -0.11678 0.11328 0.10789 RFO step: Lambda0=6.376805444D-06 Lambda=-1.04912743D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02842033 RMS(Int)= 0.00114168 Iteration 2 RMS(Cart)= 0.00090648 RMS(Int)= 0.00062011 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00062011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08336 -0.00031 0.00000 -0.00184 -0.00184 2.08152 R2 2.54262 0.00332 0.00000 0.00654 0.00671 2.54933 R3 2.71345 0.00467 0.00000 0.00233 0.00225 2.71570 R4 2.08602 -0.00031 0.00000 -0.00207 -0.00207 2.08395 R5 2.69297 -0.00060 0.00000 0.01082 0.01107 2.70404 R6 2.07622 0.00292 0.00000 0.01020 0.01094 2.08715 R7 2.07027 -0.00009 0.00000 0.00042 0.00042 2.07069 R8 3.85169 -0.02590 0.00000 -0.16927 -0.17030 3.68138 R9 4.44901 0.01314 0.00000 -0.05168 -0.05157 4.39745 R10 4.14633 -0.01122 0.00000 -0.03572 -0.03618 4.11015 R11 4.16859 -0.00841 0.00000 -0.01489 -0.01394 4.15465 R12 2.08861 0.00255 0.00000 0.00225 0.00225 2.09086 R13 2.07604 0.00188 0.00000 0.00269 0.00269 2.07873 R14 3.44227 -0.03466 0.00000 0.01197 0.01171 3.45398 R15 2.10699 -0.00905 0.00000 0.00284 0.00300 2.10999 R16 1.83045 0.08736 0.00000 0.05805 0.05801 1.88846 R17 3.16197 -0.05906 0.00000 -0.13712 -0.13729 3.02468 R18 1.84139 0.10303 0.00000 0.05930 0.05930 1.90069 R19 2.09814 -0.00869 0.00000 -0.00079 -0.00079 2.09734 A1 2.07624 0.00513 0.00000 0.01096 0.01111 2.08735 A2 2.07124 0.00032 0.00000 0.00735 0.00763 2.07887 A3 2.12060 -0.00623 0.00000 -0.02098 -0.02149 2.09911 A4 2.07286 0.00560 0.00000 0.01169 0.01181 2.08467 A5 2.13508 -0.00668 0.00000 -0.01799 -0.01822 2.11686 A6 2.06651 0.00061 0.00000 0.00404 0.00401 2.07053 A7 2.13661 -0.00166 0.00000 -0.02554 -0.02777 2.10884 A8 2.08820 -0.00452 0.00000 -0.00714 -0.00880 2.07941 A9 1.64312 0.00190 0.00000 0.03004 0.03102 1.67414 A10 1.47690 -0.00402 0.00000 0.02731 0.02866 1.50556 A11 2.03390 0.00279 0.00000 0.00820 0.00585 2.03975 A12 1.86403 0.02506 0.00000 0.07348 0.07341 1.93745 A13 1.82979 0.00748 0.00000 0.01433 0.01405 1.84385 A14 1.57915 -0.00783 0.00000 0.00011 -0.00056 1.57859 A15 1.61627 -0.01220 0.00000 -0.08220 -0.08268 1.53360 A16 2.10304 -0.00040 0.00000 0.00515 0.00486 2.10790 A17 2.07120 -0.00646 0.00000 -0.00792 -0.00779 2.06341 A18 1.72570 0.00293 0.00000 0.00974 0.01023 1.73593 A19 2.01226 -0.00113 0.00000 0.00131 0.00139 2.01365 A20 1.57891 0.00960 0.00000 -0.01570 -0.01590 1.56302 A21 1.81915 0.00535 0.00000 0.00941 0.00929 1.82843 A22 1.76924 0.00022 0.00000 -0.00464 -0.00624 1.76301 A23 1.89093 0.00932 0.00000 0.02577 0.02563 1.91655 A24 2.19745 -0.00261 0.00000 0.05891 0.05778 2.25523 A25 1.69729 0.00563 0.00000 -0.00559 -0.00542 1.69186 A26 2.36692 -0.01511 0.00000 -0.08177 -0.08172 2.28520 A27 1.72739 0.00825 0.00000 0.02383 0.02421 1.75160 A28 1.97812 0.00572 0.00000 0.01080 0.00939 1.98751 A29 1.86877 0.00563 0.00000 0.01018 0.00993 1.87870 A30 1.68477 0.00514 0.00000 -0.01427 -0.01411 1.67067 A31 1.75614 -0.00076 0.00000 -0.00431 -0.00485 1.75129 A32 1.88687 0.00423 0.00000 0.01408 0.01381 1.90068 A33 1.72618 0.00609 0.00000 0.02967 0.02989 1.75607 A34 2.47784 -0.01584 0.00000 -0.03209 -0.03265 2.44520 D1 -0.00948 0.00103 0.00000 0.00330 0.00356 -0.00592 D2 -3.00717 0.00486 0.00000 0.02130 0.02159 -2.98558 D3 2.94377 -0.00368 0.00000 -0.01228 -0.01175 2.93202 D4 -0.05393 0.00014 0.00000 0.00572 0.00628 -0.04764 D5 -2.82092 0.01486 0.00000 0.02416 0.02438 -2.79654 D6 -0.15887 -0.00402 0.00000 0.02105 0.02111 -0.13776 D7 1.78979 0.00183 0.00000 0.03566 0.03587 1.82566 D8 0.50849 0.01905 0.00000 0.03931 0.03923 0.54772 D9 -3.11264 0.00017 0.00000 0.03619 0.03596 -3.07669 D10 -1.16398 0.00602 0.00000 0.05080 0.05072 -1.11326 D11 -0.38941 -0.01849 0.00000 -0.09009 -0.08881 -0.47822 D12 2.99632 -0.00224 0.00000 0.02888 0.02869 3.02501 D13 1.08212 -0.01103 0.00000 -0.00502 -0.00502 1.07711 D14 1.46948 0.00858 0.00000 0.01223 0.01222 1.48170 D15 2.89558 -0.01507 0.00000 -0.07276 -0.07155 2.82403 D16 -0.00188 0.00117 0.00000 0.04621 0.04595 0.04407 D17 -1.91607 -0.00762 0.00000 0.01230 0.01224 -1.90383 D18 -1.52872 0.01200 0.00000 0.02956 0.02948 -1.49924 D19 1.84252 0.01157 0.00000 0.11130 0.10999 1.95251 D20 -1.53609 -0.00514 0.00000 -0.00604 -0.00674 -1.54283 D21 0.19592 0.00058 0.00000 0.03804 0.03740 0.23333 D22 -2.68570 -0.01313 0.00000 -0.05507 -0.05549 -2.74119 D23 -0.87845 -0.00136 0.00000 -0.02347 -0.02393 -0.90238 D24 1.46545 -0.01088 0.00000 -0.06185 -0.06167 1.40378 D25 -3.01048 0.00088 0.00000 -0.03025 -0.03011 -3.04059 D26 0.99113 0.00507 0.00000 -0.01553 -0.01614 0.97499 D27 -0.95055 -0.00276 0.00000 -0.02778 -0.02802 -0.97857 D28 2.78611 0.01284 0.00000 0.01760 0.01705 2.80315 D29 -1.12056 0.00338 0.00000 -0.01883 -0.01909 -1.13965 D30 -3.06224 -0.00445 0.00000 -0.03108 -0.03096 -3.09321 D31 0.67441 0.01115 0.00000 0.01429 0.01410 0.68852 D32 3.13304 0.00108 0.00000 -0.01696 -0.01714 3.11590 D33 1.19135 -0.00675 0.00000 -0.02921 -0.02901 1.16234 D34 -1.35517 0.00885 0.00000 0.01617 0.01605 -1.33912 D35 -0.06826 -0.00321 0.00000 0.02555 0.02600 -0.04226 D36 1.73011 0.00650 0.00000 0.01918 0.01970 1.74981 D37 -1.88477 -0.00590 0.00000 0.01719 0.01772 -1.86704 D38 0.42792 -0.00081 0.00000 0.02704 0.02625 0.45417 D39 2.22629 0.00891 0.00000 0.02067 0.01996 2.24624 D40 -1.38859 -0.00350 0.00000 0.01868 0.01798 -1.37061 D41 1.76827 0.00258 0.00000 0.03628 0.03601 1.80427 D42 -2.71655 0.01230 0.00000 0.02991 0.02971 -2.68684 D43 -0.04824 -0.00011 0.00000 0.02792 0.02773 -0.02051 D44 -1.91647 -0.00508 0.00000 -0.04859 -0.04875 -1.96522 D45 -0.11810 0.00463 0.00000 -0.05496 -0.05505 -0.17315 D46 2.55021 -0.00777 0.00000 -0.05695 -0.05703 2.49318 Item Value Threshold Converged? Maximum Force 0.103033 0.000450 NO RMS Force 0.017201 0.000300 NO Maximum Displacement 0.103220 0.001800 NO RMS Displacement 0.028679 0.001200 NO Predicted change in Energy=-3.570136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309827 -1.292028 -0.677745 2 1 0 -1.074668 -1.857639 -1.233077 3 6 0 -0.314061 -1.313130 0.671130 4 1 0 -1.087764 -1.892712 1.201780 5 6 0 0.536483 -0.448608 1.430534 6 1 0 1.492942 -0.086472 1.013511 7 6 0 0.514765 -0.351206 -1.384933 8 1 0 1.479233 -0.013149 -0.961002 9 1 0 0.427023 -0.414989 2.520296 10 1 0 0.445793 -0.321021 -2.482368 11 6 0 -0.231781 1.216780 0.773756 12 1 0 0.610884 1.926524 0.955079 13 1 0 -1.135729 1.152412 1.194944 14 6 0 -0.260517 1.206957 -0.826546 15 1 0 -1.189027 0.972888 -1.134305 16 1 0 0.554550 1.926330 -1.050091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101495 0.000000 3 C 1.349047 2.121559 0.000000 4 H 2.120995 2.435144 1.102778 0.000000 5 C 2.423312 3.417016 1.430916 2.185394 0.000000 6 H 2.750216 3.844062 2.210696 3.155629 1.104474 7 C 1.437085 2.195153 2.416536 3.411074 2.817235 8 H 2.217318 3.162052 2.751311 3.847058 2.607268 9 H 3.397000 4.292332 2.185241 2.493337 1.095761 10 H 2.184142 2.496742 3.392080 4.288933 3.916032 11 C 2.899494 3.766946 2.533328 3.253437 1.948103 12 H 3.724634 4.684976 3.381052 4.187222 2.423396 13 H 3.188160 3.867741 2.651116 3.045509 2.327028 14 C 2.503897 3.196851 2.932020 3.795575 2.910415 15 H 2.472102 2.834558 3.041553 3.698542 3.402417 16 H 3.353150 4.123864 3.769773 4.727917 3.434262 6 7 8 9 10 6 H 0.000000 7 C 2.603737 0.000000 8 H 1.975922 1.106434 0.000000 9 H 1.874702 3.906735 3.658970 0.000000 10 H 3.656871 1.100014 1.864762 5.003581 0.000000 11 C 2.174999 2.770532 2.729410 2.479334 3.664189 12 H 2.198544 3.266948 2.861421 2.822480 4.110323 13 H 2.911642 3.411856 3.583945 2.579825 4.265541 14 C 2.851909 1.827766 2.129193 3.782165 2.361215 15 H 3.595597 2.172314 2.849897 4.230122 2.482762 16 H 3.031568 2.302362 2.150477 4.271499 2.667177 11 12 13 14 15 11 C 0.000000 12 H 1.116557 0.000000 13 H 0.999332 1.925472 0.000000 14 C 1.600590 2.109811 2.203496 0.000000 15 H 2.148604 2.917983 2.336766 1.005801 0.000000 16 H 2.109074 2.005961 2.914820 1.109867 1.989021 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 0.103421 -1.383607 -0.238185 2 1 0 0.360147 -2.172250 -0.963046 3 6 0 -1.127019 -0.831028 -0.262707 4 1 0 -1.859686 -1.172360 -1.012915 5 6 0 -1.441047 0.319051 0.528637 6 1 0 -0.902027 0.521988 1.471047 7 6 0 1.149599 -0.787769 0.546483 8 1 0 0.916957 -0.249619 1.484816 9 1 0 -2.414494 0.805479 0.400262 10 1 0 2.155608 -1.229541 0.493437 11 6 0 -0.146112 1.504072 -0.316331 12 1 0 -0.002387 2.268706 0.484529 13 1 0 -0.562167 1.574963 -1.222166 14 6 0 1.298618 0.815133 -0.319097 15 1 0 1.470466 0.422213 -1.228887 16 1 0 1.812825 1.415307 0.460124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4280902 4.2182340 2.6330519 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 144.0785977778 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.002948 -0.006331 -0.019166 Ang= 2.34 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) = 0.134850991584 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0063 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 -0.001618417 -0.010604255 -0.002566866 2 1 0.004231745 -0.002076557 -0.002689189 3 6 -0.001567677 -0.013527100 0.005224332 4 1 0.003959983 -0.002459209 0.002090025 5 6 -0.028009680 0.072255339 -0.027059917 6 1 0.010221946 -0.019036838 0.007134145 7 6 -0.025025134 0.070647321 0.019688783 8 1 0.011835050 -0.020574771 -0.006192497 9 1 0.001705325 -0.001962833 0.000654683 10 1 0.002503122 -0.004115219 -0.001052549 11 6 0.098113821 -0.039521956 -0.087129830 12 1 -0.016273310 -0.001280363 0.021241275 13 1 -0.066241374 0.008712551 0.038440102 14 6 0.096791951 -0.054522429 0.091544803 15 1 -0.069743812 0.011880505 -0.036733511 16 1 -0.020883540 0.006185814 -0.022593787 ------------------------------------------------------------------- Cartesian Forces: Max 0.098113821 RMS 0.037578793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072859430 RMS 0.013287850 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09946 -0.00727 0.00354 0.00714 0.00875 Eigenvalues --- 0.00947 0.01282 0.01427 0.01480 0.01641 Eigenvalues --- 0.01701 0.01874 0.01890 0.02229 0.02726 Eigenvalues --- 0.02836 0.03504 0.03690 0.04596 0.04925 Eigenvalues --- 0.05157 0.05761 0.06431 0.07499 0.09393 Eigenvalues --- 0.11013 0.12032 0.12528 0.13751 0.22536 Eigenvalues --- 0.25220 0.29295 0.34845 0.34993 0.35567 Eigenvalues --- 0.36337 0.37273 0.47728 0.61098 0.67441 Eigenvalues --- 1.10635 1.40773 Eigenvectors required to have negative eigenvalues: R14 R17 R8 A24 D8 1 0.49991 -0.48056 0.39108 -0.18696 -0.14320 D46 D11 A12 A15 D5 1 0.14297 0.13877 -0.13598 0.13510 -0.13362 RFO step: Lambda0=1.140996789D-02 Lambda=-7.20984458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.02328933 RMS(Int)= 0.00113094 Iteration 2 RMS(Cart)= 0.00085656 RMS(Int)= 0.00062779 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00062779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08152 -0.00052 0.00000 -0.00135 -0.00135 2.08017 R2 2.54933 -0.00095 0.00000 0.01376 0.01376 2.56309 R3 2.71570 0.00481 0.00000 -0.00537 -0.00518 2.71051 R4 2.08395 -0.00048 0.00000 0.00003 0.00003 2.08398 R5 2.70404 0.00275 0.00000 -0.01972 -0.01988 2.68415 R6 2.08715 0.00119 0.00000 -0.01033 -0.01047 2.07668 R7 2.07069 0.00042 0.00000 0.00250 0.00250 2.07319 R8 3.68138 -0.02672 0.00000 0.11430 0.11368 3.79507 R9 4.39745 0.00812 0.00000 0.03572 0.03471 4.43216 R10 4.11015 -0.00950 0.00000 0.03203 0.03302 4.14317 R11 4.15465 -0.00663 0.00000 -0.00598 -0.00618 4.14846 R12 2.09086 0.00166 0.00000 0.00545 0.00545 2.09630 R13 2.07873 0.00078 0.00000 0.00479 0.00479 2.08352 R14 3.45398 -0.03431 0.00000 -0.09514 -0.09477 3.35921 R15 2.10999 -0.00629 0.00000 -0.00710 -0.00685 2.10314 R16 1.88846 0.06343 0.00000 0.04032 0.04133 1.92980 R17 3.02468 -0.03836 0.00000 -0.18175 -0.18173 2.84294 R18 1.90069 0.07286 0.00000 0.03862 0.03862 1.93931 R19 2.09734 -0.00678 0.00000 0.00257 0.00257 2.09991 A1 2.08735 0.00341 0.00000 0.00229 0.00231 2.08966 A2 2.07887 -0.00046 0.00000 0.00330 0.00333 2.08221 A3 2.09911 -0.00364 0.00000 -0.00778 -0.00790 2.09121 A4 2.08467 0.00426 0.00000 -0.00187 -0.00166 2.08301 A5 2.11686 -0.00509 0.00000 -0.00109 -0.00153 2.11533 A6 2.07053 0.00035 0.00000 0.00255 0.00276 2.07329 A7 2.10884 -0.00128 0.00000 0.03101 0.03064 2.13948 A8 2.07941 -0.00403 0.00000 -0.00884 -0.00890 2.07051 A9 1.67414 0.00191 0.00000 -0.01649 -0.01615 1.65799 A10 1.50556 -0.00195 0.00000 -0.00219 -0.00215 1.50340 A11 2.03975 0.00030 0.00000 -0.00724 -0.00776 2.03199 A12 1.93745 0.02149 0.00000 -0.02750 -0.02816 1.90929 A13 1.84385 0.00564 0.00000 0.01141 0.01073 1.85457 A14 1.57859 -0.00639 0.00000 -0.01453 -0.01407 1.56452 A15 1.53360 -0.01240 0.00000 0.03555 0.03537 1.56897 A16 2.10790 -0.00135 0.00000 -0.01299 -0.01431 2.09359 A17 2.06341 -0.00496 0.00000 -0.01510 -0.01603 2.04738 A18 1.73593 0.00143 0.00000 0.01275 0.01381 1.74974 A19 2.01365 -0.00162 0.00000 -0.00931 -0.01081 2.00284 A20 1.56302 0.01124 0.00000 0.04426 0.04405 1.60707 A21 1.82843 0.00489 0.00000 0.02403 0.02382 1.85225 A22 1.76301 -0.00070 0.00000 -0.02403 -0.02447 1.73854 A23 1.91655 0.00595 0.00000 0.00738 0.00683 1.92338 A24 2.25523 -0.00067 0.00000 -0.07325 -0.07301 2.18222 A25 1.69186 0.00405 0.00000 0.03241 0.03201 1.72387 A26 2.28520 -0.01456 0.00000 -0.03355 -0.03672 2.24847 A27 1.75160 0.00975 0.00000 0.05167 0.05097 1.80256 A28 1.98751 0.00340 0.00000 0.04413 0.04190 2.02941 A29 1.87870 0.00588 0.00000 0.03577 0.03537 1.91407 A30 1.67067 0.00493 0.00000 0.01552 0.01465 1.68532 A31 1.75129 -0.00188 0.00000 -0.00700 -0.00814 1.74315 A32 1.90068 0.00388 0.00000 0.01925 0.01856 1.91924 A33 1.75607 0.00741 0.00000 0.03170 0.03166 1.78774 A34 2.44520 -0.01620 0.00000 -0.07338 -0.07310 2.37210 D1 -0.00592 0.00112 0.00000 -0.00150 -0.00154 -0.00746 D2 -2.98558 0.00454 0.00000 0.00123 0.00130 -2.98428 D3 2.93202 -0.00276 0.00000 -0.01347 -0.01343 2.91859 D4 -0.04764 0.00066 0.00000 -0.01073 -0.01058 -0.05823 D5 -2.79654 0.01544 0.00000 0.05027 0.05005 -2.74649 D6 -0.13776 -0.00327 0.00000 -0.03825 -0.03804 -0.17580 D7 1.82566 0.00155 0.00000 -0.00710 -0.00707 1.81859 D8 0.54772 0.01885 0.00000 0.06229 0.06200 0.60972 D9 -3.07669 0.00014 0.00000 -0.02624 -0.02609 -3.10277 D10 -1.11326 0.00496 0.00000 0.00491 0.00488 -1.10838 D11 -0.47822 -0.01764 0.00000 0.00259 0.00297 -0.47524 D12 3.02501 -0.00187 0.00000 -0.04295 -0.04315 2.98186 D13 1.07711 -0.00848 0.00000 -0.04305 -0.04282 1.03429 D14 1.48170 0.00623 0.00000 -0.02576 -0.02660 1.45510 D15 2.82403 -0.01460 0.00000 0.00570 0.00620 2.83023 D16 0.04407 0.00117 0.00000 -0.03984 -0.03992 0.00415 D17 -1.90383 -0.00544 0.00000 -0.03994 -0.03960 -1.94343 D18 -1.49924 0.00927 0.00000 -0.02264 -0.02338 -1.52262 D19 1.95251 0.01153 0.00000 -0.03886 -0.04004 1.91247 D20 -1.54283 -0.00475 0.00000 0.00514 0.00468 -1.53815 D21 0.23333 0.00040 0.00000 -0.03273 -0.03238 0.20095 D22 -2.74119 -0.01207 0.00000 -0.02908 -0.02840 -2.76959 D23 -0.90238 0.00018 0.00000 0.01996 0.01935 -0.88303 D24 1.40378 -0.01018 0.00000 -0.01640 -0.01551 1.38827 D25 -3.04059 0.00208 0.00000 0.03264 0.03224 -3.00835 D26 0.97499 0.00342 0.00000 0.01584 0.01600 0.99099 D27 -0.97857 -0.00403 0.00000 -0.01925 -0.01940 -0.99797 D28 2.80315 0.01235 0.00000 0.05732 0.05730 2.86045 D29 -1.13965 0.00253 0.00000 0.01948 0.01965 -1.12000 D30 -3.09321 -0.00492 0.00000 -0.01561 -0.01576 -3.10896 D31 0.68852 0.01146 0.00000 0.06096 0.06094 0.74946 D32 3.11590 0.00037 0.00000 0.01344 0.01346 3.12936 D33 1.16234 -0.00708 0.00000 -0.02165 -0.02195 1.14040 D34 -1.33912 0.00930 0.00000 0.05492 0.05475 -1.28437 D35 -0.04226 -0.00298 0.00000 -0.02119 -0.02096 -0.06322 D36 1.74981 0.00665 0.00000 0.01924 0.01970 1.76951 D37 -1.86704 -0.00536 0.00000 -0.03543 -0.03547 -1.90251 D38 0.45417 -0.00102 0.00000 -0.01698 -0.01761 0.43657 D39 2.24624 0.00861 0.00000 0.02345 0.02305 2.26930 D40 -1.37061 -0.00340 0.00000 -0.03122 -0.03211 -1.40272 D41 1.80427 0.00214 0.00000 -0.02350 -0.02369 1.78059 D42 -2.68684 0.01176 0.00000 0.01693 0.01697 -2.66987 D43 -0.02051 -0.00025 0.00000 -0.03774 -0.03819 -0.05870 D44 -1.96522 -0.00576 0.00000 0.02113 0.02150 -1.94372 D45 -0.17315 0.00386 0.00000 0.06155 0.06216 -0.11099 D46 2.49318 -0.00815 0.00000 0.00689 0.00699 2.50017 Item Value Threshold Converged? Maximum Force 0.072859 0.000450 NO RMS Force 0.013288 0.000300 NO Maximum Displacement 0.126944 0.001800 NO RMS Displacement 0.023553 0.001200 NO Predicted change in Energy=-2.011317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309046 -1.282344 -0.677649 2 1 0 -1.074826 -1.840419 -1.237874 3 6 0 -0.304208 -1.323245 0.678056 4 1 0 -1.074690 -1.911560 1.203795 5 6 0 0.542832 -0.472191 1.436838 6 1 0 1.494290 -0.084114 1.047256 7 6 0 0.499787 -0.317611 -1.364976 8 1 0 1.487328 -0.027361 -0.951335 9 1 0 0.406839 -0.429304 2.524615 10 1 0 0.435775 -0.295978 -2.465453 11 6 0 -0.224162 1.234139 0.706580 12 1 0 0.619893 1.925801 0.925205 13 1 0 -1.126157 1.155328 1.178867 14 6 0 -0.253396 1.189009 -0.796879 15 1 0 -1.202864 0.975548 -1.122623 16 1 0 0.540904 1.915240 -1.073460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100780 0.000000 3 C 1.356331 2.128875 0.000000 4 H 2.126489 2.442705 1.102797 0.000000 5 C 2.419318 3.412176 1.420394 2.177721 0.000000 6 H 2.768226 3.860930 2.215028 3.156537 1.098932 7 C 1.434343 2.194198 2.414889 3.408554 2.806405 8 H 2.208358 3.151812 2.746603 3.841709 2.606399 9 H 3.390378 4.282861 2.171289 2.477212 1.097084 10 H 2.173458 2.484786 3.388879 4.284273 3.907734 11 C 2.873322 3.735965 2.558795 3.296368 2.008263 12 H 3.704627 4.662123 3.386937 4.204113 2.453176 13 H 3.171209 3.849386 2.658897 3.067421 2.345398 14 C 2.474853 3.169646 2.913664 3.780311 2.895351 15 H 2.468803 2.821232 3.055238 3.709993 3.419685 16 H 3.332210 4.091771 3.777539 4.737134 3.464307 6 7 8 9 10 6 H 0.000000 7 C 2.619623 0.000000 8 H 1.999408 1.109316 0.000000 9 H 1.866626 3.892304 3.662136 0.000000 10 H 3.674842 1.102549 1.862921 4.991932 0.000000 11 C 2.192471 2.687634 2.696156 2.543709 3.583094 12 H 2.195273 3.208154 2.844061 2.854824 4.057926 13 H 2.901771 3.359223 3.573068 2.583054 4.222201 14 C 2.841846 1.777618 2.129210 3.753288 2.337580 15 H 3.620207 2.151747 2.876161 4.226949 2.470851 16 H 3.066561 2.252176 2.164332 4.296626 2.614991 11 12 13 14 15 11 C 0.000000 12 H 1.112934 0.000000 13 H 1.021206 1.925270 0.000000 14 C 1.504420 2.066657 2.160190 0.000000 15 H 2.090625 2.901556 2.309775 1.026238 0.000000 16 H 2.053720 2.000253 2.903366 1.111225 1.981455 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 -0.180412 -1.369481 -0.230104 2 1 0 -0.079314 -2.197151 -0.948755 3 6 0 -1.285756 -0.584017 -0.259986 4 1 0 -2.068649 -0.781013 -1.011273 5 6 0 -1.367362 0.601309 0.518385 6 1 0 -0.811854 0.732012 1.457522 7 6 0 0.958953 -0.968260 0.543335 8 1 0 0.815516 -0.428732 1.501937 9 1 0 -2.210126 1.283372 0.350665 10 1 0 1.848546 -1.618651 0.508248 11 6 0 0.236218 1.472043 -0.320350 12 1 0 0.488948 2.204615 0.478454 13 1 0 -0.197969 1.640169 -1.229237 14 6 0 1.407138 0.527572 -0.306101 15 1 0 1.527289 0.104418 -1.233284 16 1 0 2.074934 0.985971 0.454649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576833 4.2014381 2.6625967 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 144.5115915790 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994483 0.003215 0.004046 0.104766 Ang= 12.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118077122681 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0055 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 -0.003406058 -0.013690010 0.004448543 2 1 0.004018309 -0.002160483 -0.002376908 3 6 -0.002778943 -0.014415560 -0.003115926 4 1 0.003765614 -0.002563322 0.001725510 5 6 -0.024434448 0.064266196 -0.019583130 6 1 0.011582099 -0.017720419 0.004641159 7 6 -0.019459381 0.063028578 0.017959924 8 1 0.009773829 -0.018574531 -0.006565974 9 1 0.001587876 -0.000523769 0.000039854 10 1 0.002208837 -0.002540648 -0.000776687 11 6 0.074746972 -0.034602212 -0.038523889 12 1 -0.013037961 0.000088802 0.021937618 13 1 -0.047924601 0.008279129 0.032615763 14 6 0.077608108 -0.051153886 0.044535659 15 1 -0.055732020 0.014538648 -0.033726382 16 1 -0.018518230 0.007743486 -0.023235135 ------------------------------------------------------------------- Cartesian Forces: Max 0.077608108 RMS 0.028728806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059244051 RMS 0.010531848 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08942 -0.01143 0.00206 0.00539 0.00742 Eigenvalues --- 0.00942 0.01132 0.01335 0.01454 0.01635 Eigenvalues --- 0.01674 0.01867 0.01892 0.02184 0.02526 Eigenvalues --- 0.02763 0.02826 0.03544 0.04608 0.04910 Eigenvalues --- 0.05161 0.05743 0.06664 0.07456 0.09451 Eigenvalues --- 0.12007 0.12407 0.13719 0.20750 0.23079 Eigenvalues --- 0.26079 0.29433 0.34845 0.35004 0.35566 Eigenvalues --- 0.36349 0.37275 0.47864 0.61042 0.67397 Eigenvalues --- 1.10989 1.40963 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D5 1 -0.58787 -0.30738 0.27299 0.22987 0.20395 A20 D11 D15 D42 D46 1 0.17796 -0.16980 -0.15661 0.15184 -0.14904 RFO step: Lambda0=3.595465656D-02 Lambda=-3.43139912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02629349 RMS(Int)= 0.00244254 Iteration 2 RMS(Cart)= 0.00322872 RMS(Int)= 0.00081221 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00081220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00049 0.00000 0.00064 0.00064 2.08081 R2 2.56309 -0.00366 0.00000 0.01975 0.02022 2.58331 R3 2.71051 0.00961 0.00000 -0.02612 -0.02616 2.68435 R4 2.08398 -0.00044 0.00000 -0.00075 -0.00075 2.08323 R5 2.68415 0.00826 0.00000 -0.00922 -0.00871 2.67545 R6 2.07668 0.00131 0.00000 0.00681 0.00692 2.08360 R7 2.07319 -0.00018 0.00000 0.00103 0.00103 2.07422 R8 3.79507 -0.02153 0.00000 -0.05227 -0.05250 3.74257 R9 4.43216 0.00514 0.00000 -0.01975 -0.01995 4.41221 R10 4.14317 -0.00631 0.00000 0.00148 0.00130 4.14446 R11 4.14846 -0.00550 0.00000 -0.00705 -0.00670 4.14177 R12 2.09630 0.00139 0.00000 -0.00430 -0.00430 2.09201 R13 2.08352 0.00060 0.00000 -0.00266 -0.00266 2.08085 R14 3.35921 -0.02900 0.00000 0.22300 0.22277 3.58199 R15 2.10314 -0.00325 0.00000 -0.00003 0.00008 2.10322 R16 1.92980 0.04789 0.00000 0.02049 0.02061 1.95040 R17 2.84294 0.00351 0.00000 -0.08110 -0.08158 2.76136 R18 1.93931 0.05924 0.00000 0.01616 0.01616 1.95547 R19 2.09991 -0.00239 0.00000 -0.00668 -0.00668 2.09323 A1 2.08966 0.00239 0.00000 -0.00601 -0.00601 2.08365 A2 2.08221 -0.00102 0.00000 0.00375 0.00369 2.08589 A3 2.09121 -0.00183 0.00000 0.00268 0.00276 2.09397 A4 2.08301 0.00218 0.00000 -0.00211 -0.00242 2.08059 A5 2.11533 -0.00146 0.00000 -0.00082 -0.00022 2.11511 A6 2.07329 -0.00097 0.00000 0.00175 0.00145 2.07473 A7 2.13948 -0.00150 0.00000 -0.01763 -0.01824 2.12124 A8 2.07051 -0.00247 0.00000 -0.00105 -0.00173 2.06878 A9 1.65799 0.00277 0.00000 0.02919 0.02994 1.68793 A10 1.50340 0.00109 0.00000 0.03933 0.03992 1.54332 A11 2.03199 0.00006 0.00000 0.00094 0.00026 2.03226 A12 1.90929 0.01683 0.00000 0.02786 0.02782 1.93710 A13 1.85457 0.00382 0.00000 0.00229 0.00203 1.85660 A14 1.56452 -0.00603 0.00000 -0.01066 -0.01083 1.55368 A15 1.56897 -0.01076 0.00000 -0.04165 -0.04199 1.52698 A16 2.09359 -0.00322 0.00000 0.02665 0.02433 2.11792 A17 2.04738 -0.00373 0.00000 0.01644 0.01559 2.06297 A18 1.74974 0.00449 0.00000 -0.02172 -0.02145 1.72828 A19 2.00284 -0.00189 0.00000 0.00936 0.00738 2.01023 A20 1.60707 0.01046 0.00000 -0.05899 -0.05832 1.54875 A21 1.85225 0.00127 0.00000 -0.01459 -0.01449 1.83776 A22 1.73854 -0.00186 0.00000 -0.01997 -0.02053 1.71801 A23 1.92338 0.00319 0.00000 0.01545 0.01465 1.93803 A24 2.18222 0.00060 0.00000 0.01052 0.01012 2.19234 A25 1.72387 0.00260 0.00000 0.00277 0.00230 1.72617 A26 2.24847 -0.01463 0.00000 -0.06945 -0.06924 2.17923 A27 1.80256 0.01122 0.00000 0.03666 0.03705 1.83961 A28 2.02941 0.00231 0.00000 0.02604 0.02532 2.05473 A29 1.91407 -0.00010 0.00000 -0.00099 -0.00116 1.91291 A30 1.68532 0.00546 0.00000 -0.05173 -0.05115 1.63417 A31 1.74315 -0.00130 0.00000 -0.04310 -0.04295 1.70020 A32 1.91924 0.00362 0.00000 0.04206 0.04054 1.95978 A33 1.78774 0.00949 0.00000 0.05362 0.05270 1.84043 A34 2.37210 -0.01655 0.00000 -0.02470 -0.03036 2.34174 D1 -0.00746 0.00060 0.00000 0.00829 0.00824 0.00077 D2 -2.98428 0.00240 0.00000 0.01653 0.01631 -2.96797 D3 2.91859 -0.00197 0.00000 0.01093 0.01100 2.92959 D4 -0.05823 -0.00018 0.00000 0.01917 0.01908 -0.03915 D5 -2.74649 0.01414 0.00000 -0.03619 -0.03682 -2.78332 D6 -0.17580 -0.00295 0.00000 0.06436 0.06470 -0.11109 D7 1.81859 -0.00012 0.00000 0.03980 0.03982 1.85841 D8 0.60972 0.01628 0.00000 -0.03762 -0.03839 0.57133 D9 -3.10277 -0.00081 0.00000 0.06294 0.06314 -3.03964 D10 -1.10838 0.00202 0.00000 0.03837 0.03825 -1.07013 D11 -0.47524 -0.01492 0.00000 -0.03098 -0.03050 -0.50574 D12 2.98186 -0.00035 0.00000 0.03482 0.03494 3.01680 D13 1.03429 -0.00582 0.00000 0.01430 0.01424 1.04852 D14 1.45510 0.00572 0.00000 0.02530 0.02534 1.48044 D15 2.83023 -0.01343 0.00000 -0.02243 -0.02209 2.80814 D16 0.00415 0.00114 0.00000 0.04338 0.04334 0.04749 D17 -1.94343 -0.00433 0.00000 0.02285 0.02264 -1.92079 D18 -1.52262 0.00721 0.00000 0.03386 0.03374 -1.48887 D19 1.91247 0.01223 0.00000 0.07656 0.07618 1.98865 D20 -1.53815 -0.00246 0.00000 0.01187 0.01179 -1.52636 D21 0.20095 -0.00018 0.00000 0.01519 0.01462 0.21556 D22 -2.76959 -0.01003 0.00000 -0.03887 -0.03889 -2.80848 D23 -0.88303 0.00252 0.00000 -0.00253 -0.00272 -0.88575 D24 1.38827 -0.00954 0.00000 -0.04998 -0.04990 1.33838 D25 -3.00835 0.00301 0.00000 -0.01364 -0.01373 -3.02207 D26 0.99099 0.00102 0.00000 -0.01972 -0.01973 0.97126 D27 -0.99797 -0.00534 0.00000 -0.04280 -0.04162 -1.03959 D28 2.86045 0.01088 0.00000 0.02062 0.01950 2.87995 D29 -1.12000 0.00122 0.00000 -0.03010 -0.03035 -1.15035 D30 -3.10896 -0.00514 0.00000 -0.05318 -0.05223 3.12199 D31 0.74946 0.01108 0.00000 0.01024 0.00888 0.75833 D32 3.12936 -0.00058 0.00000 -0.01716 -0.01750 3.11186 D33 1.14040 -0.00694 0.00000 -0.04025 -0.03938 1.10101 D34 -1.28437 0.00928 0.00000 0.02317 0.02173 -1.26264 D35 -0.06322 -0.00214 0.00000 0.01356 0.01365 -0.04957 D36 1.76951 0.00585 0.00000 -0.02737 -0.02789 1.74162 D37 -1.90251 -0.00476 0.00000 0.03865 0.03922 -1.86329 D38 0.43657 -0.00021 0.00000 0.01283 0.01273 0.44930 D39 2.26930 0.00778 0.00000 -0.02809 -0.02880 2.24049 D40 -1.40272 -0.00283 0.00000 0.03793 0.03830 -1.36442 D41 1.78059 0.00191 0.00000 0.01298 0.01298 1.79357 D42 -2.66987 0.00990 0.00000 -0.02794 -0.02856 -2.69842 D43 -0.05870 -0.00070 0.00000 0.03807 0.03855 -0.02015 D44 -1.94372 -0.00501 0.00000 -0.02300 -0.02309 -1.96681 D45 -0.11099 0.00298 0.00000 -0.06392 -0.06463 -0.17562 D46 2.50017 -0.00762 0.00000 0.00210 0.00248 2.50265 Item Value Threshold Converged? Maximum Force 0.059244 0.000450 NO RMS Force 0.010532 0.000300 NO Maximum Displacement 0.110046 0.001800 NO RMS Displacement 0.028462 0.001200 NO Predicted change in Energy=-1.155221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293246 -1.309373 -0.692882 2 1 0 -1.058394 -1.879075 -1.242837 3 6 0 -0.301125 -1.321928 0.674066 4 1 0 -1.074253 -1.903784 1.202270 5 6 0 0.524561 -0.446589 1.420040 6 1 0 1.488231 -0.085482 1.024244 7 6 0 0.518257 -0.374412 -1.389389 8 1 0 1.489812 -0.037330 -0.979514 9 1 0 0.398692 -0.408545 2.509766 10 1 0 0.429299 -0.323386 -2.485743 11 6 0 -0.229052 1.242351 0.711619 12 1 0 0.609406 1.921925 0.983439 13 1 0 -1.130027 1.187606 1.212118 14 6 0 -0.261034 1.230532 -0.749234 15 1 0 -1.199439 0.999919 -1.119370 16 1 0 0.546611 1.918509 -1.067631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101119 0.000000 3 C 1.367029 2.135038 0.000000 4 H 2.134220 2.445283 1.102398 0.000000 5 C 2.424386 3.413016 1.415787 2.174177 0.000000 6 H 2.760452 3.852523 2.203002 3.147100 1.102593 7 C 1.420497 2.184335 2.413922 3.404667 2.810363 8 H 2.208970 3.155110 2.755353 3.849449 2.618599 9 H 3.398120 4.285742 2.166519 2.472823 1.097630 10 H 2.169929 2.485602 3.393376 4.284829 3.908887 11 C 2.913424 3.775051 2.565566 3.294429 1.980482 12 H 3.750483 4.710145 3.383395 4.185528 2.409912 13 H 3.250251 3.928927 2.697098 3.091909 2.334842 14 C 2.540735 3.247936 2.922746 3.780692 2.852305 15 H 2.517123 2.885090 3.068282 3.719835 3.393105 16 H 3.356341 4.126546 3.775261 4.731762 3.432591 6 7 8 9 10 6 H 0.000000 7 C 2.617242 0.000000 8 H 2.004337 1.107041 0.000000 9 H 1.870357 3.901136 3.674699 0.000000 10 H 3.673955 1.101140 1.864200 4.996328 0.000000 11 C 2.193156 2.754383 2.729836 2.520486 3.620508 12 H 2.191730 3.303299 2.909807 2.793772 4.136312 13 H 2.917417 3.453198 3.628673 2.562922 4.288212 14 C 2.817276 1.895505 2.173929 3.707140 2.430367 15 H 3.605100 2.216343 2.885744 4.208137 2.504176 16 H 3.046075 2.315560 2.173177 4.270226 2.655352 11 12 13 14 15 11 C 0.000000 12 H 1.112978 0.000000 13 H 1.032110 1.901879 0.000000 14 C 1.461251 2.058603 2.145668 0.000000 15 H 2.086372 2.922982 2.340060 1.034788 0.000000 16 H 2.055378 2.052034 2.922771 1.107691 1.973620 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 -0.377267 -1.353995 -0.242268 2 1 0 -0.409580 -2.172370 -0.978258 3 6 0 -1.351339 -0.395063 -0.262256 4 1 0 -2.153570 -0.458746 -1.015683 5 6 0 -1.239682 0.779794 0.519854 6 1 0 -0.682891 0.788364 1.471496 7 6 0 0.794607 -1.159157 0.536553 8 1 0 0.765799 -0.596677 1.489615 9 1 0 -1.984891 1.573884 0.382463 10 1 0 1.602700 -1.902770 0.455709 11 6 0 0.439016 1.442225 -0.295910 12 1 0 0.747114 2.143704 0.511382 13 1 0 0.026597 1.726056 -1.198463 14 6 0 1.461228 0.398187 -0.313879 15 1 0 1.538099 -0.059898 -1.238560 16 1 0 2.191246 0.686508 0.467737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373061 4.2272974 2.6289465 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 144.1413803435 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997531 -0.009888 -0.001996 0.069493 Ang= -8.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118757224287 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0055 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 -0.003174170 -0.009717951 0.011718009 2 1 0.003751942 -0.002136262 -0.001881780 3 6 -0.003652242 -0.013042340 -0.009241037 4 1 0.003321480 -0.002275635 0.001295694 5 6 -0.019178769 0.055407702 -0.019456189 6 1 0.009207765 -0.016004526 0.005768890 7 6 -0.014917306 0.053697527 0.014546556 8 1 0.008099892 -0.017132649 -0.005738562 9 1 0.001440049 0.000304557 0.000025138 10 1 0.001580331 -0.001310887 0.000413910 11 6 0.064273617 -0.028191584 -0.016735111 12 1 -0.010585060 0.000366629 0.018572014 13 1 -0.041046734 0.006445884 0.028428094 14 6 0.062073815 -0.043731375 0.025017644 15 1 -0.045158564 0.011498729 -0.031674114 16 1 -0.016036048 0.005822182 -0.021059156 ------------------------------------------------------------------- Cartesian Forces: Max 0.064273617 RMS 0.023697682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049719335 RMS 0.009257805 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07319 -0.01192 0.00132 0.00482 0.00774 Eigenvalues --- 0.00944 0.01099 0.01311 0.01458 0.01591 Eigenvalues --- 0.01663 0.01859 0.01891 0.02195 0.02491 Eigenvalues --- 0.02765 0.02858 0.03689 0.04574 0.04932 Eigenvalues --- 0.05124 0.05705 0.06595 0.07444 0.09482 Eigenvalues --- 0.11991 0.12409 0.13715 0.21697 0.24028 Eigenvalues --- 0.27003 0.29346 0.34847 0.35010 0.35565 Eigenvalues --- 0.36355 0.37316 0.48043 0.61042 0.67501 Eigenvalues --- 1.11235 1.41063 Eigenvectors required to have negative eigenvalues: R14 R8 D8 D5 D11 1 -0.49444 -0.33626 0.24631 0.21360 -0.20630 R17 D15 A34 D19 D46 1 0.20273 -0.18686 -0.17873 0.17186 -0.16662 RFO step: Lambda0=3.951474237D-02 Lambda=-1.98564088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.02700477 RMS(Int)= 0.00102390 Iteration 2 RMS(Cart)= 0.00079088 RMS(Int)= 0.00066396 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00066396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08081 -0.00056 0.00000 0.00072 0.00072 2.08153 R2 2.58331 -0.00879 0.00000 0.01621 0.01629 2.59960 R3 2.68435 0.00855 0.00000 -0.02274 -0.02246 2.66189 R4 2.08323 -0.00051 0.00000 0.00111 0.00111 2.08434 R5 2.67545 0.00863 0.00000 -0.02576 -0.02595 2.64950 R6 2.08360 0.00032 0.00000 -0.00748 -0.00769 2.07591 R7 2.07422 -0.00013 0.00000 0.00050 0.00050 2.07472 R8 3.74257 -0.01988 0.00000 0.16406 0.16325 3.90582 R9 4.41221 0.00476 0.00000 0.05999 0.05957 4.47178 R10 4.14446 -0.00534 0.00000 0.07141 0.07221 4.21667 R11 4.14177 -0.00395 0.00000 -0.00082 -0.00094 4.14083 R12 2.09201 -0.00023 0.00000 -0.00398 -0.00398 2.08803 R13 2.08085 -0.00060 0.00000 -0.00162 -0.00162 2.07924 R14 3.58199 -0.02579 0.00000 0.12227 0.12238 3.70437 R15 2.10322 -0.00151 0.00000 -0.00856 -0.00840 2.09483 R16 1.95040 0.04090 0.00000 0.01215 0.01294 1.96335 R17 2.76136 0.01758 0.00000 -0.04157 -0.04163 2.71973 R18 1.95547 0.04972 0.00000 0.00527 0.00527 1.96073 R19 2.09323 -0.00202 0.00000 -0.00513 -0.00513 2.08810 A1 2.08365 0.00094 0.00000 -0.00743 -0.00745 2.07619 A2 2.08589 -0.00188 0.00000 -0.00192 -0.00188 2.08401 A3 2.09397 0.00077 0.00000 0.01096 0.01089 2.10487 A4 2.08059 0.00134 0.00000 -0.00970 -0.00945 2.07114 A5 2.11511 -0.00050 0.00000 0.01220 0.01169 2.12679 A6 2.07473 -0.00097 0.00000 -0.00177 -0.00153 2.07320 A7 2.12124 -0.00116 0.00000 0.02630 0.02566 2.14690 A8 2.06878 -0.00165 0.00000 0.00392 0.00361 2.07239 A9 1.68793 0.00233 0.00000 -0.01573 -0.01519 1.67274 A10 1.54332 0.00075 0.00000 0.00744 0.00743 1.55075 A11 2.03226 -0.00127 0.00000 -0.00726 -0.00851 2.02374 A12 1.93710 0.01520 0.00000 -0.04436 -0.04501 1.89209 A13 1.85660 0.00246 0.00000 -0.00797 -0.00882 1.84778 A14 1.55368 -0.00563 0.00000 -0.02562 -0.02504 1.52864 A15 1.52698 -0.00944 0.00000 0.03881 0.03859 1.56557 A16 2.11792 -0.00268 0.00000 0.00622 0.00604 2.12396 A17 2.06297 -0.00197 0.00000 0.00823 0.00790 2.07087 A18 1.72828 0.00305 0.00000 -0.00708 -0.00686 1.72143 A19 2.01023 -0.00131 0.00000 0.00231 0.00201 2.01223 A20 1.54875 0.01030 0.00000 -0.00938 -0.00955 1.53920 A21 1.83776 -0.00016 0.00000 -0.02091 -0.02081 1.81695 A22 1.71801 -0.00157 0.00000 -0.04172 -0.04177 1.67624 A23 1.93803 0.00106 0.00000 0.00697 0.00666 1.94468 A24 2.19234 0.00090 0.00000 -0.08047 -0.08005 2.11230 A25 1.72617 0.00161 0.00000 0.03210 0.03172 1.75788 A26 2.17923 -0.01156 0.00000 -0.04484 -0.04836 2.13087 A27 1.83961 0.01058 0.00000 0.05297 0.05213 1.89174 A28 2.05473 0.00033 0.00000 0.05170 0.04974 2.10446 A29 1.91291 -0.00154 0.00000 -0.01188 -0.01198 1.90093 A30 1.63417 0.00489 0.00000 -0.02000 -0.01945 1.61472 A31 1.70020 -0.00149 0.00000 -0.03528 -0.03459 1.66561 A32 1.95978 0.00352 0.00000 0.05224 0.05160 2.01138 A33 1.84043 0.00927 0.00000 0.05371 0.05296 1.89340 A34 2.34174 -0.01504 0.00000 -0.07105 -0.07353 2.26821 D1 0.00077 0.00056 0.00000 -0.00420 -0.00413 -0.00336 D2 -2.96797 0.00155 0.00000 -0.00894 -0.00872 -2.97669 D3 2.92959 -0.00063 0.00000 0.00410 0.00411 2.93370 D4 -0.03915 0.00036 0.00000 -0.00064 -0.00048 -0.03963 D5 -2.78332 0.01268 0.00000 -0.02379 -0.02378 -2.80710 D6 -0.11109 -0.00192 0.00000 0.01697 0.01706 -0.09403 D7 1.85841 -0.00091 0.00000 -0.00949 -0.00932 1.84910 D8 0.57133 0.01353 0.00000 -0.03143 -0.03139 0.53993 D9 -3.03964 -0.00107 0.00000 0.00933 0.00945 -3.03019 D10 -1.07013 -0.00007 0.00000 -0.01713 -0.01693 -1.08706 D11 -0.50574 -0.01248 0.00000 0.04296 0.04333 -0.46240 D12 3.01680 0.00002 0.00000 -0.02426 -0.02455 2.99226 D13 1.04852 -0.00382 0.00000 -0.00610 -0.00564 1.04289 D14 1.48044 0.00594 0.00000 0.00105 0.00012 1.48055 D15 2.80814 -0.01171 0.00000 0.03900 0.03950 2.84764 D16 0.04749 0.00078 0.00000 -0.02821 -0.02837 0.01912 D17 -1.92079 -0.00305 0.00000 -0.01005 -0.00947 -1.93025 D18 -1.48887 0.00671 0.00000 -0.00290 -0.00371 -1.49258 D19 1.98865 0.01043 0.00000 -0.04170 -0.04272 1.94593 D20 -1.52636 -0.00190 0.00000 0.02630 0.02567 -1.50069 D21 0.21556 -0.00066 0.00000 -0.03357 -0.03263 0.18294 D22 -2.80848 -0.00810 0.00000 -0.02080 -0.01979 -2.82827 D23 -0.88575 0.00326 0.00000 0.02084 0.02055 -0.86520 D24 1.33838 -0.00809 0.00000 -0.01584 -0.01471 1.32367 D25 -3.02207 0.00328 0.00000 0.02581 0.02563 -2.99644 D26 0.97126 0.00007 0.00000 0.00879 0.00872 0.97998 D27 -1.03959 -0.00547 0.00000 -0.03674 -0.03634 -1.07593 D28 2.87995 0.00918 0.00000 0.04948 0.04902 2.92896 D29 -1.15035 0.00079 0.00000 0.00461 0.00462 -1.14573 D30 3.12199 -0.00475 0.00000 -0.04092 -0.04044 3.08155 D31 0.75833 0.00989 0.00000 0.04530 0.04492 0.80325 D32 3.11186 -0.00084 0.00000 0.00721 0.00721 3.11907 D33 1.10101 -0.00638 0.00000 -0.03833 -0.03785 1.06316 D34 -1.26264 0.00826 0.00000 0.04789 0.04750 -1.21514 D35 -0.04957 -0.00225 0.00000 -0.01641 -0.01618 -0.06575 D36 1.74162 0.00433 0.00000 -0.02195 -0.02204 1.71958 D37 -1.86329 -0.00404 0.00000 0.00433 0.00486 -1.85843 D38 0.44930 -0.00057 0.00000 -0.01796 -0.01842 0.43088 D39 2.24049 0.00602 0.00000 -0.02350 -0.02428 2.21621 D40 -1.36442 -0.00235 0.00000 0.00278 0.00262 -1.36180 D41 1.79357 0.00141 0.00000 -0.03605 -0.03628 1.75729 D42 -2.69842 0.00800 0.00000 -0.04159 -0.04214 -2.74057 D43 -0.02015 -0.00038 0.00000 -0.01531 -0.01524 -0.03539 D44 -1.96681 -0.00366 0.00000 0.02084 0.02143 -1.94538 D45 -0.17562 0.00292 0.00000 0.01530 0.01557 -0.16005 D46 2.50265 -0.00545 0.00000 0.04158 0.04247 2.54512 Item Value Threshold Converged? Maximum Force 0.049719 0.000450 NO RMS Force 0.009258 0.000300 NO Maximum Displacement 0.117937 0.001800 NO RMS Displacement 0.026911 0.001200 NO Predicted change in Energy= 4.802896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282496 -1.311758 -0.694313 2 1 0 -1.054053 -1.878163 -1.239462 3 6 0 -0.288866 -1.331710 0.681178 4 1 0 -1.070474 -1.913283 1.198320 5 6 0 0.534652 -0.485661 1.437339 6 1 0 1.487272 -0.086680 1.063056 7 6 0 0.527530 -0.396384 -1.394410 8 1 0 1.492067 -0.044381 -0.986189 9 1 0 0.389028 -0.440858 2.524610 10 1 0 0.429608 -0.334729 -2.488592 11 6 0 -0.236256 1.280694 0.690580 12 1 0 0.611311 1.921080 1.007414 13 1 0 -1.109721 1.205462 1.248104 14 6 0 -0.282415 1.267520 -0.747839 15 1 0 -1.205459 1.031577 -1.158792 16 1 0 0.516573 1.928207 -1.130041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101500 0.000000 3 C 1.375651 2.138453 0.000000 4 H 2.136539 2.438090 1.102984 0.000000 5 C 2.427778 3.410030 1.402055 2.161403 0.000000 6 H 2.778711 3.869022 2.202406 3.145924 1.098526 7 C 1.408611 2.172805 2.418553 3.402476 2.833165 8 H 2.200116 3.147957 2.758451 3.851167 2.642889 9 H 3.401599 4.279785 2.156710 2.461144 1.097894 10 H 2.163588 2.478662 3.399650 4.281985 3.930235 11 C 2.939536 3.791072 2.612951 3.339942 2.066872 12 H 3.761118 4.717641 3.390781 4.191323 2.446041 13 H 3.285374 3.962300 2.726252 3.119390 2.366362 14 C 2.579834 3.276040 2.966164 3.811310 2.918261 15 H 2.561020 2.914793 3.132214 3.774441 3.474176 16 H 3.365374 4.119137 3.815273 4.764140 3.523993 6 7 8 9 10 6 H 0.000000 7 C 2.656342 0.000000 8 H 2.049687 1.104935 0.000000 9 H 1.862182 3.921718 3.701297 0.000000 10 H 3.714079 1.100284 1.862884 5.014489 0.000000 11 C 2.231367 2.782650 2.748542 2.591985 3.627685 12 H 2.191234 3.338625 2.934830 2.816033 4.164583 13 H 2.906587 3.497053 3.650134 2.566337 4.324883 14 C 2.871409 1.960266 2.219614 3.752108 2.470708 15 H 3.665775 2.257840 2.909318 4.275267 2.511693 16 H 3.132363 2.339602 2.205309 4.357202 2.640853 11 12 13 14 15 11 C 0.000000 12 H 1.108535 0.000000 13 H 1.038958 1.879360 0.000000 14 C 1.439220 2.075284 2.161498 0.000000 15 H 2.102758 2.963836 2.415067 1.037575 0.000000 16 H 2.073809 2.139566 2.970314 1.104974 1.941692 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 -0.592348 -1.273274 -0.254659 2 1 0 -0.745301 -2.063427 -1.006701 3 6 0 -1.404989 -0.163590 -0.279780 4 1 0 -2.185393 -0.096716 -1.056358 5 6 0 -1.145741 0.961613 0.515497 6 1 0 -0.595419 0.909535 1.464808 7 6 0 0.566380 -1.295494 0.545992 8 1 0 0.625486 -0.736536 1.497283 9 1 0 -1.739944 1.870548 0.353845 10 1 0 1.249251 -2.154138 0.462074 11 6 0 0.719994 1.356921 -0.281197 12 1 0 1.066111 2.005518 0.548486 13 1 0 0.328242 1.747562 -1.160608 14 6 0 1.541598 0.175543 -0.307028 15 1 0 1.579064 -0.317520 -1.219194 16 1 0 2.308537 0.264862 0.483412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045364 4.0886661 2.5675650 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 143.4671249555 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996493 -0.004336 0.008606 0.083118 Ang= -9.60 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) = 0.123260206680 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416634 -0.005526702 0.006144257 2 1 0.002776791 -0.001624509 -0.001364431 3 6 -0.000715073 -0.008649007 -0.004734846 4 1 0.002475801 -0.001787998 0.000885878 5 6 -0.015854008 0.036629205 -0.013519335 6 1 0.008143144 -0.012657452 0.002724843 7 6 -0.011092425 0.034135724 0.010423709 8 1 0.005845372 -0.012974988 -0.004018099 9 1 0.001092484 0.000845424 -0.000099744 10 1 0.001332231 -0.000740587 0.000289328 11 6 0.049559926 -0.011910038 -0.023419542 12 1 -0.006983348 -0.000287922 0.014284931 13 1 -0.034837507 0.001837701 0.024445514 14 6 0.051469447 -0.026912669 0.032861965 15 1 -0.040700573 0.006116937 -0.028568571 16 1 -0.012095628 0.003506879 -0.016335856 ------------------------------------------------------------------- Cartesian Forces: Max 0.051469447 RMS 0.018496139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046132104 RMS 0.007364604 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10344 -0.00711 0.00193 0.00590 0.00745 Eigenvalues --- 0.00946 0.01144 0.01299 0.01490 0.01648 Eigenvalues --- 0.01735 0.01859 0.01893 0.02210 0.02716 Eigenvalues --- 0.02844 0.03144 0.03749 0.04593 0.04938 Eigenvalues --- 0.05118 0.05710 0.06668 0.07422 0.09543 Eigenvalues --- 0.12007 0.12418 0.13732 0.21619 0.23909 Eigenvalues --- 0.26741 0.29512 0.34847 0.35009 0.35568 Eigenvalues --- 0.36363 0.37316 0.48050 0.61082 0.67425 Eigenvalues --- 1.11096 1.40814 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D5 1 -0.56705 -0.34155 0.24803 0.22687 0.19794 D11 D46 D15 D42 A20 1 -0.18407 -0.17724 -0.16923 0.15859 0.14589 RFO step: Lambda0=1.394617984D-02 Lambda=-2.26689220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.02979297 RMS(Int)= 0.00230454 Iteration 2 RMS(Cart)= 0.00300811 RMS(Int)= 0.00074242 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00074242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08153 -0.00043 0.00000 0.00212 0.00212 2.08365 R2 2.59960 -0.00570 0.00000 0.00860 0.00906 2.60867 R3 2.66189 0.00336 0.00000 -0.02687 -0.02662 2.63527 R4 2.08434 -0.00040 0.00000 -0.00101 -0.00101 2.08333 R5 2.64950 0.00370 0.00000 -0.00941 -0.00918 2.64032 R6 2.07591 0.00096 0.00000 0.00793 0.00795 2.08387 R7 2.07472 -0.00021 0.00000 0.00066 0.00066 2.07538 R8 3.90582 -0.01246 0.00000 -0.04931 -0.05014 3.85568 R9 4.47178 0.00520 0.00000 -0.00614 -0.00596 4.46582 R10 4.21667 -0.00324 0.00000 0.02624 0.02593 4.24260 R11 4.14083 -0.00279 0.00000 0.01523 0.01590 4.15673 R12 2.08803 -0.00052 0.00000 -0.00903 -0.00903 2.07899 R13 2.07924 -0.00045 0.00000 -0.00537 -0.00537 2.07387 R14 3.70437 -0.01475 0.00000 0.22053 0.22044 3.92481 R15 2.09483 -0.00067 0.00000 -0.00302 -0.00294 2.09188 R16 1.96335 0.03508 0.00000 0.02192 0.02185 1.98520 R17 2.71973 0.00644 0.00000 -0.04458 -0.04504 2.67469 R18 1.96073 0.04613 0.00000 0.02341 0.02341 1.98414 R19 2.08810 -0.00100 0.00000 -0.00851 -0.00851 2.07959 A1 2.07619 0.00058 0.00000 -0.00901 -0.00924 2.06696 A2 2.08401 -0.00130 0.00000 -0.00387 -0.00416 2.07985 A3 2.10487 0.00057 0.00000 0.01424 0.01475 2.11962 A4 2.07114 0.00111 0.00000 -0.00037 -0.00063 2.07051 A5 2.12679 -0.00064 0.00000 -0.00314 -0.00267 2.12412 A6 2.07320 -0.00058 0.00000 0.00185 0.00160 2.07480 A7 2.14690 -0.00111 0.00000 -0.01820 -0.01920 2.12770 A8 2.07239 -0.00085 0.00000 0.00464 0.00426 2.07665 A9 1.67274 0.00233 0.00000 0.03602 0.03683 1.70956 A10 1.55075 0.00063 0.00000 0.02690 0.02738 1.57814 A11 2.02374 -0.00045 0.00000 -0.00432 -0.00498 2.01877 A12 1.89209 0.01139 0.00000 0.04369 0.04373 1.93582 A13 1.84778 0.00176 0.00000 -0.01621 -0.01664 1.83114 A14 1.52864 -0.00452 0.00000 -0.01183 -0.01193 1.51672 A15 1.56557 -0.00654 0.00000 -0.05363 -0.05366 1.51191 A16 2.12396 -0.00168 0.00000 0.02072 0.01888 2.14284 A17 2.07087 -0.00146 0.00000 0.01543 0.01414 2.08501 A18 1.72143 0.00218 0.00000 -0.03992 -0.03936 1.68207 A19 2.01223 -0.00083 0.00000 -0.00068 -0.00189 2.01034 A20 1.53920 0.00731 0.00000 -0.03007 -0.02943 1.50978 A21 1.81695 0.00014 0.00000 -0.01480 -0.01483 1.80212 A22 1.67624 -0.00155 0.00000 -0.02099 -0.02110 1.65515 A23 1.94468 0.00088 0.00000 -0.00946 -0.01010 1.93459 A24 2.11230 0.00030 0.00000 0.02158 0.02142 2.13372 A25 1.75788 0.00116 0.00000 -0.01361 -0.01352 1.74436 A26 2.13087 -0.00730 0.00000 -0.02332 -0.02318 2.10770 A27 1.89174 0.00832 0.00000 0.04876 0.04921 1.94095 A28 2.10446 -0.00100 0.00000 -0.02019 -0.02043 2.08403 A29 1.90093 -0.00079 0.00000 0.01265 0.01221 1.91314 A30 1.61472 0.00347 0.00000 -0.04559 -0.04516 1.56957 A31 1.66561 -0.00134 0.00000 -0.06504 -0.06459 1.60102 A32 2.01138 0.00266 0.00000 0.04440 0.04332 2.05470 A33 1.89340 0.00713 0.00000 0.06858 0.06774 1.96113 A34 2.26821 -0.01132 0.00000 -0.06573 -0.07079 2.19741 D1 -0.00336 0.00076 0.00000 0.00794 0.00787 0.00451 D2 -2.97669 0.00155 0.00000 0.01926 0.01904 -2.95764 D3 2.93370 -0.00020 0.00000 0.01500 0.01505 2.94876 D4 -0.03963 0.00059 0.00000 0.02633 0.02623 -0.01340 D5 -2.80710 0.00954 0.00000 -0.02085 -0.02124 -2.82833 D6 -0.09403 -0.00124 0.00000 0.07383 0.07406 -0.01997 D7 1.84910 -0.00021 0.00000 0.03609 0.03600 1.88510 D8 0.53993 0.01028 0.00000 -0.02737 -0.02790 0.51203 D9 -3.03019 -0.00050 0.00000 0.06731 0.06740 -2.96279 D10 -1.08706 0.00053 0.00000 0.02958 0.02933 -1.05773 D11 -0.46240 -0.00916 0.00000 -0.04143 -0.04101 -0.50342 D12 2.99226 0.00009 0.00000 0.02703 0.02723 3.01948 D13 1.04289 -0.00319 0.00000 0.02202 0.02196 1.06485 D14 1.48055 0.00485 0.00000 0.02597 0.02589 1.50644 D15 2.84764 -0.00853 0.00000 -0.02988 -0.02960 2.81804 D16 0.01912 0.00072 0.00000 0.03857 0.03864 0.05775 D17 -1.93025 -0.00256 0.00000 0.03356 0.03337 -1.89688 D18 -1.49258 0.00548 0.00000 0.03752 0.03730 -1.45528 D19 1.94593 0.00838 0.00000 0.08757 0.08684 2.03278 D20 -1.50069 -0.00069 0.00000 0.02245 0.02236 -1.47833 D21 0.18294 -0.00018 0.00000 0.02987 0.02926 0.21219 D22 -2.82827 -0.00592 0.00000 -0.03384 -0.03419 -2.86246 D23 -0.86520 0.00283 0.00000 0.00780 0.00771 -0.85749 D24 1.32367 -0.00646 0.00000 -0.04841 -0.04837 1.27530 D25 -2.99644 0.00229 0.00000 -0.00677 -0.00646 -3.00291 D26 0.97998 0.00025 0.00000 -0.00700 -0.00697 0.97301 D27 -1.07593 -0.00386 0.00000 -0.03923 -0.03792 -1.11385 D28 2.92896 0.00724 0.00000 0.04389 0.04267 2.97164 D29 -1.14573 0.00066 0.00000 -0.02094 -0.02120 -1.16693 D30 3.08155 -0.00345 0.00000 -0.05317 -0.05215 3.02940 D31 0.80325 0.00765 0.00000 0.02995 0.02844 0.83170 D32 3.11907 -0.00042 0.00000 -0.01105 -0.01102 3.10805 D33 1.06316 -0.00453 0.00000 -0.04328 -0.04197 1.02119 D34 -1.21514 0.00657 0.00000 0.03984 0.03863 -1.17651 D35 -0.06575 -0.00201 0.00000 -0.00466 -0.00440 -0.07015 D36 1.71958 0.00290 0.00000 -0.03196 -0.03201 1.68756 D37 -1.85843 -0.00319 0.00000 0.03475 0.03516 -1.82327 D38 0.43088 -0.00071 0.00000 -0.00712 -0.00688 0.42400 D39 2.21621 0.00420 0.00000 -0.03442 -0.03450 2.18171 D40 -1.36180 -0.00189 0.00000 0.03229 0.03268 -1.32912 D41 1.75729 0.00066 0.00000 -0.00933 -0.00970 1.74759 D42 -2.74057 0.00557 0.00000 -0.03663 -0.03731 -2.77788 D43 -0.03539 -0.00052 0.00000 0.03008 0.02986 -0.00553 D44 -1.94538 -0.00148 0.00000 -0.00645 -0.00630 -1.95168 D45 -0.16005 0.00342 0.00000 -0.03375 -0.03392 -0.19397 D46 2.54512 -0.00267 0.00000 0.03297 0.03326 2.57838 Item Value Threshold Converged? Maximum Force 0.046132 0.000450 NO RMS Force 0.007365 0.000300 NO Maximum Displacement 0.150654 0.001800 NO RMS Displacement 0.031560 0.001200 NO Predicted change in Energy=-3.614617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263215 -1.326512 -0.706769 2 1 0 -1.037741 -1.899074 -1.243475 3 6 0 -0.285763 -1.324292 0.673492 4 1 0 -1.073276 -1.897486 1.189890 5 6 0 0.517871 -0.458451 1.419584 6 1 0 1.488620 -0.094824 1.043492 7 6 0 0.553327 -0.451423 -1.422439 8 1 0 1.509081 -0.073303 -1.030133 9 1 0 0.381762 -0.411573 2.508351 10 1 0 0.425578 -0.360331 -2.508608 11 6 0 -0.238572 1.302388 0.719429 12 1 0 0.604229 1.918728 1.087137 13 1 0 -1.130352 1.228461 1.269756 14 6 0 -0.292557 1.300376 -0.694926 15 1 0 -1.204851 1.046732 -1.148579 16 1 0 0.504158 1.911520 -1.145241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102620 0.000000 3 C 1.380448 2.137898 0.000000 4 H 2.139983 2.433626 1.102450 0.000000 5 C 2.425903 3.403999 1.397198 2.157622 0.000000 6 H 2.765755 3.855910 2.190189 3.135975 1.102734 7 C 1.394527 2.158523 2.420516 3.400177 2.842252 8 H 2.194568 3.140901 2.772864 3.863252 2.670570 9 H 3.404425 4.278300 2.155308 2.462400 1.098244 10 H 2.157444 2.471759 3.400145 4.276482 3.930500 11 C 2.990947 3.839404 2.627506 3.340249 2.040338 12 H 3.808168 4.764812 3.388269 4.169901 2.401866 13 H 3.344617 4.013276 2.754162 3.127488 2.363210 14 C 2.627079 3.330569 2.959983 3.793202 2.867302 15 H 2.591170 2.952068 3.128326 3.762204 3.439304 16 H 3.356482 4.111901 3.795029 4.738108 3.492173 6 7 8 9 10 6 H 0.000000 7 C 2.661344 0.000000 8 H 2.073838 1.100156 0.000000 9 H 1.863137 3.934734 3.729094 0.000000 10 H 3.717253 1.097443 1.855331 5.017412 0.000000 11 C 2.245086 2.879332 2.829803 2.553962 3.691335 12 H 2.199646 3.452271 3.044631 2.738548 4.260916 13 H 2.943008 3.592311 3.735062 2.551533 4.384200 14 C 2.853292 2.076920 2.290253 3.694112 2.561856 15 H 3.655560 2.326083 2.938357 4.244660 2.547117 16 H 3.128120 2.379654 2.227699 4.331337 2.650707 11 12 13 14 15 11 C 0.000000 12 H 1.106977 0.000000 13 H 1.050522 1.875791 0.000000 14 C 1.415386 2.088620 2.137065 0.000000 15 H 2.118610 3.005258 2.426298 1.049961 0.000000 16 H 2.097542 2.234632 2.995063 1.100471 1.915355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384412 -0.315227 -0.269015 2 1 0 -2.091318 -0.656935 -1.043153 3 6 0 -0.980869 1.004834 -0.284181 4 1 0 -1.382092 1.670946 -1.065661 5 6 0 0.067652 1.461369 0.518527 6 1 0 0.309893 0.989209 1.485174 7 6 0 -0.752205 -1.259995 0.538718 8 1 0 -0.272637 -1.001111 1.494404 9 1 0 0.428690 2.490325 0.387988 10 1 0 -0.981502 -2.324808 0.404638 11 6 0 1.545748 0.284464 -0.251608 12 1 0 2.245642 0.451290 0.589651 13 1 0 1.631665 0.838526 -1.139994 14 6 0 1.132192 -1.067757 -0.313156 15 1 0 0.754038 -1.421833 -1.226417 16 1 0 1.588982 -1.681744 0.477666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3601391 4.0386697 2.5344205 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 143.1023441962 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897918 -0.009805 0.005362 0.440021 Ang= -52.23 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) = 0.120063335947 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0056 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 0.000407894 -0.002992972 -0.001841387 2 1 0.001999601 -0.001419121 -0.000943478 3 6 0.001099747 -0.004306112 0.003567010 4 1 0.001723951 -0.001506840 0.000595364 5 6 -0.008815787 0.020430185 -0.010647204 6 1 0.004383290 -0.009722571 0.003112981 7 6 -0.008583865 0.018612715 0.007646092 8 1 0.004320612 -0.008481507 -0.001469939 9 1 0.000614584 0.001143022 0.000009227 10 1 0.000838024 -0.000617764 -0.000824135 11 6 0.036004385 -0.004115748 -0.021791415 12 1 -0.005607381 0.000038215 0.010681621 13 1 -0.027489248 -0.000060318 0.021259874 14 6 0.036369428 -0.011947508 0.024573358 15 1 -0.029433323 0.002638863 -0.022094787 16 1 -0.007831911 0.002307462 -0.011833183 ------------------------------------------------------------------- Cartesian Forces: Max 0.036369428 RMS 0.013024794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034483092 RMS 0.005416804 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11794 -0.00415 0.00438 0.00580 0.00913 Eigenvalues --- 0.01013 0.01272 0.01354 0.01523 0.01669 Eigenvalues --- 0.01837 0.01880 0.01949 0.02228 0.02673 Eigenvalues --- 0.02825 0.02855 0.03888 0.04687 0.04964 Eigenvalues --- 0.05140 0.05684 0.06619 0.07389 0.09548 Eigenvalues --- 0.11992 0.12426 0.13713 0.21559 0.23894 Eigenvalues --- 0.26753 0.29366 0.34847 0.35006 0.35567 Eigenvalues --- 0.36354 0.37324 0.48095 0.61077 0.67391 Eigenvalues --- 1.10928 1.40780 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D5 1 0.59961 0.34700 -0.24423 -0.22369 -0.19217 D46 D11 D42 D15 A20 1 0.17836 0.16883 -0.15750 0.15467 -0.14540 RFO step: Lambda0=3.890871445D-03 Lambda=-1.98346955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03817293 RMS(Int)= 0.00145947 Iteration 2 RMS(Cart)= 0.00114351 RMS(Int)= 0.00068236 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00068236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08365 -0.00021 0.00000 -0.00050 -0.00050 2.08315 R2 2.60867 0.00116 0.00000 0.02231 0.02239 2.63105 R3 2.63527 0.00059 0.00000 -0.01576 -0.01526 2.62002 R4 2.08333 -0.00017 0.00000 0.00115 0.00115 2.08448 R5 2.64032 0.00031 0.00000 -0.02451 -0.02492 2.61540 R6 2.08387 -0.00004 0.00000 -0.00599 -0.00651 2.07736 R7 2.07538 -0.00002 0.00000 -0.00100 -0.00100 2.07438 R8 3.85568 -0.00617 0.00000 0.15286 0.15250 4.00818 R9 4.46582 0.00501 0.00000 0.04428 0.04362 4.50944 R10 4.24260 -0.00175 0.00000 0.08328 0.08341 4.32601 R11 4.15673 -0.00144 0.00000 0.02178 0.02206 4.17879 R12 2.07899 0.00031 0.00000 0.00129 0.00129 2.08029 R13 2.07387 0.00067 0.00000 0.00241 0.00241 2.07628 R14 3.92481 -0.00652 0.00000 0.05456 0.05492 3.97973 R15 2.09188 -0.00051 0.00000 -0.00564 -0.00539 2.08650 R16 1.98520 0.02845 0.00000 0.03047 0.03123 2.01643 R17 2.67469 0.00572 0.00000 -0.02744 -0.02750 2.64720 R18 1.98414 0.03448 0.00000 0.02640 0.02640 2.01054 R19 2.07959 0.00045 0.00000 0.00541 0.00541 2.08500 A1 2.06696 0.00075 0.00000 -0.00283 -0.00286 2.06410 A2 2.07985 -0.00061 0.00000 0.00435 0.00431 2.08416 A3 2.11962 -0.00019 0.00000 -0.00156 -0.00152 2.11810 A4 2.07051 0.00064 0.00000 -0.00863 -0.00824 2.06228 A5 2.12412 -0.00054 0.00000 0.00578 0.00489 2.12901 A6 2.07480 -0.00015 0.00000 0.00372 0.00418 2.07898 A7 2.12770 -0.00127 0.00000 -0.00375 -0.00384 2.12386 A8 2.07665 -0.00071 0.00000 0.01160 0.01209 2.08874 A9 1.70956 0.00214 0.00000 0.02179 0.02172 1.73128 A10 1.57814 0.00104 0.00000 0.03874 0.03852 1.61666 A11 2.01877 -0.00005 0.00000 -0.00034 -0.00089 2.01787 A12 1.93582 0.00804 0.00000 -0.02564 -0.02627 1.90954 A13 1.83114 0.00135 0.00000 -0.02055 -0.02115 1.80998 A14 1.51672 -0.00393 0.00000 -0.03373 -0.03332 1.48340 A15 1.51191 -0.00389 0.00000 0.01339 0.01296 1.52487 A16 2.14284 -0.00112 0.00000 -0.02045 -0.02127 2.12157 A17 2.08501 -0.00095 0.00000 0.00362 0.00309 2.08811 A18 1.68207 0.00274 0.00000 0.04245 0.04282 1.72489 A19 2.01034 -0.00002 0.00000 0.00009 -0.00018 2.01016 A20 1.50978 0.00397 0.00000 0.01534 0.01576 1.52554 A21 1.80212 -0.00024 0.00000 -0.00973 -0.00991 1.79221 A22 1.65515 -0.00167 0.00000 -0.05102 -0.05076 1.60438 A23 1.93459 0.00171 0.00000 -0.00143 -0.00155 1.93304 A24 2.13372 -0.00222 0.00000 -0.08216 -0.08035 2.05337 A25 1.74436 0.00166 0.00000 0.01786 0.01730 1.76166 A26 2.10770 -0.00631 0.00000 -0.06445 -0.06865 2.03905 A27 1.94095 0.00585 0.00000 0.08483 0.08368 2.02463 A28 2.08403 0.00124 0.00000 0.03946 0.03679 2.12083 A29 1.91314 -0.00210 0.00000 -0.00851 -0.00899 1.90415 A30 1.56957 0.00251 0.00000 0.01303 0.01293 1.58249 A31 1.60102 -0.00032 0.00000 -0.01833 -0.01776 1.58326 A32 2.05470 0.00203 0.00000 0.03451 0.03467 2.08937 A33 1.96113 0.00521 0.00000 0.07481 0.07479 2.03592 A34 2.19741 -0.00796 0.00000 -0.11259 -0.11256 2.08485 D1 0.00451 0.00038 0.00000 -0.00455 -0.00467 -0.00016 D2 -2.95764 0.00071 0.00000 -0.01053 -0.01048 -2.96812 D3 2.94876 0.00000 0.00000 -0.00434 -0.00458 2.94417 D4 -0.01340 0.00033 0.00000 -0.01032 -0.01039 -0.02379 D5 -2.82833 0.00647 0.00000 0.05172 0.05139 -2.77694 D6 -0.01997 -0.00107 0.00000 -0.00825 -0.00831 -0.02828 D7 1.88510 0.00009 0.00000 0.00834 0.00867 1.89377 D8 0.51203 0.00670 0.00000 0.05231 0.05211 0.56414 D9 -2.96279 -0.00084 0.00000 -0.00766 -0.00760 -2.97039 D10 -1.05773 0.00032 0.00000 0.00893 0.00939 -1.04834 D11 -0.50342 -0.00614 0.00000 -0.01532 -0.01526 -0.51868 D12 3.01948 0.00007 0.00000 -0.03821 -0.03841 2.98107 D13 1.06485 -0.00270 0.00000 -0.03208 -0.03193 1.03291 D14 1.50644 0.00396 0.00000 -0.02083 -0.02168 1.48476 D15 2.81804 -0.00589 0.00000 -0.02009 -0.01989 2.79816 D16 0.05775 0.00032 0.00000 -0.04298 -0.04304 0.01472 D17 -1.89688 -0.00244 0.00000 -0.03685 -0.03656 -1.93344 D18 -1.45528 0.00422 0.00000 -0.02560 -0.02631 -1.48159 D19 2.03278 0.00606 0.00000 0.02428 0.02339 2.05616 D20 -1.47833 -0.00008 0.00000 0.04894 0.04836 -1.42997 D21 0.21219 -0.00054 0.00000 -0.00509 -0.00503 0.20717 D22 -2.86246 -0.00443 0.00000 -0.03303 -0.03187 -2.89433 D23 -0.85749 0.00171 0.00000 0.03678 0.03671 -0.82078 D24 1.27530 -0.00498 0.00000 -0.04759 -0.04646 1.22884 D25 -3.00291 0.00116 0.00000 0.02222 0.02212 -2.98079 D26 0.97301 -0.00019 0.00000 -0.00096 -0.00063 0.97238 D27 -1.11385 -0.00299 0.00000 -0.04186 -0.04152 -1.15537 D28 2.97164 0.00490 0.00000 0.07070 0.07108 3.04271 D29 -1.16693 0.00057 0.00000 0.01823 0.01800 -1.14893 D30 3.02940 -0.00223 0.00000 -0.02267 -0.02289 3.00650 D31 0.83170 0.00566 0.00000 0.08989 0.08970 0.92140 D32 3.10805 -0.00031 0.00000 0.01500 0.01506 3.12310 D33 1.02119 -0.00311 0.00000 -0.02590 -0.02583 0.99535 D34 -1.17651 0.00477 0.00000 0.08666 0.08676 -1.08975 D35 -0.07015 -0.00097 0.00000 -0.01873 -0.01829 -0.08844 D36 1.68756 0.00177 0.00000 0.00799 0.00827 1.69584 D37 -1.82327 -0.00187 0.00000 -0.02601 -0.02563 -1.84890 D38 0.42400 -0.00041 0.00000 -0.02510 -0.02512 0.39888 D39 2.18171 0.00233 0.00000 0.00162 0.00144 2.18316 D40 -1.32912 -0.00131 0.00000 -0.03238 -0.03246 -1.36158 D41 1.74759 0.00077 0.00000 -0.03801 -0.03848 1.70911 D42 -2.77788 0.00352 0.00000 -0.01130 -0.01192 -2.78980 D43 -0.00553 -0.00012 0.00000 -0.04530 -0.04582 -0.05135 D44 -1.95168 0.00005 0.00000 0.04083 0.04166 -1.91002 D45 -0.19397 0.00280 0.00000 0.06755 0.06822 -0.12574 D46 2.57838 -0.00084 0.00000 0.03355 0.03432 2.61270 Item Value Threshold Converged? Maximum Force 0.034483 0.000450 NO RMS Force 0.005417 0.000300 NO Maximum Displacement 0.175340 0.001800 NO RMS Displacement 0.038105 0.001200 NO Predicted change in Energy=-6.440463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249308 -1.347022 -0.708373 2 1 0 -1.009803 -1.938129 -1.244499 3 6 0 -0.270612 -1.352719 0.683746 4 1 0 -1.048394 -1.948930 1.190037 5 6 0 0.509572 -0.488813 1.432383 6 1 0 1.478137 -0.120450 1.065463 7 6 0 0.538863 -0.451027 -1.414228 8 1 0 1.505097 -0.099608 -1.020853 9 1 0 0.354968 -0.418315 2.516865 10 1 0 0.415911 -0.359148 -2.502173 11 6 0 -0.230203 1.358484 0.698201 12 1 0 0.616276 1.914719 1.137714 13 1 0 -1.106712 1.261683 1.298997 14 6 0 -0.296468 1.345832 -0.701009 15 1 0 -1.218336 1.123282 -1.183280 16 1 0 0.469311 1.931097 -1.238027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102357 0.000000 3 C 1.392293 2.146447 0.000000 4 H 2.145878 2.434866 1.103061 0.000000 5 C 2.428015 3.402163 1.384008 2.148937 0.000000 6 H 2.763157 3.850938 2.173089 3.121252 1.099290 7 C 1.386453 2.153751 2.422765 3.397837 2.847012 8 H 2.175229 3.123283 2.762080 3.850759 2.675989 9 H 3.410250 4.280221 2.150532 2.464281 1.097713 10 H 2.153167 2.471353 3.407136 4.278319 3.937805 11 C 3.049357 3.905063 2.711543 3.442430 2.121036 12 H 3.846586 4.812848 3.415964 4.207333 2.423877 13 H 3.401473 4.088712 2.812952 3.212991 2.386295 14 C 2.693277 3.404207 3.033215 3.872584 2.926941 15 H 2.695729 3.069116 3.242615 3.885872 3.525083 16 H 3.397501 4.142310 3.876100 4.822192 3.603980 6 7 8 9 10 6 H 0.000000 7 C 2.672150 0.000000 8 H 2.086594 1.100840 0.000000 9 H 1.859247 3.935528 3.733607 0.000000 10 H 3.730057 1.098719 1.856878 5.019756 0.000000 11 C 2.289224 2.885853 2.844722 2.609018 3.689189 12 H 2.211320 3.480683 3.083331 2.722753 4.296439 13 H 2.940454 3.605951 3.749182 2.538129 4.403904 14 C 2.901660 2.105982 2.331788 3.727103 2.580432 15 H 3.724873 2.370556 2.989805 4.306144 2.570572 16 H 3.245403 2.389645 2.289930 4.430804 2.616513 11 12 13 14 15 11 C 0.000000 12 H 1.104127 0.000000 13 H 1.067050 1.849637 0.000000 14 C 1.400835 2.130173 2.159537 0.000000 15 H 2.138153 3.062546 2.488638 1.063933 0.000000 16 H 2.136863 2.380338 3.060794 1.103332 1.871822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226825 -0.752153 -0.265428 2 1 0 -1.794197 -1.309919 -1.028433 3 6 0 -1.281985 0.638852 -0.288727 4 1 0 -1.891490 1.122639 -1.070519 5 6 0 -0.449670 1.418737 0.495181 6 1 0 -0.073896 1.066348 1.466291 7 6 0 -0.310681 -1.424683 0.528697 8 1 0 0.021092 -1.017867 1.496310 9 1 0 -0.416981 2.504854 0.339440 10 1 0 -0.179422 -2.508812 0.407792 11 6 0 1.426714 0.749936 -0.233297 12 1 0 1.962197 1.210012 0.615634 13 1 0 1.313481 1.345840 -1.111177 14 6 0 1.464279 -0.648916 -0.297658 15 1 0 1.264210 -1.139926 -1.220065 16 1 0 2.064008 -1.163813 0.472114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611806 3.8819571 2.4537337 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 142.3281327738 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986390 0.004032 0.005365 -0.164286 Ang= 18.93 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) = 0.114877314579 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001225956 0.003569566 -0.004898917 2 1 0.001004394 -0.000653553 -0.000307877 3 6 0.000807437 -0.000223032 0.005749791 4 1 0.000912664 -0.000659530 0.000050720 5 6 -0.003471692 0.002706319 -0.005458359 6 1 0.003433961 -0.004332640 0.001556678 7 6 -0.002423548 -0.000293701 0.003278693 8 1 0.001287558 -0.002702881 -0.000986428 9 1 0.000313012 0.001108906 0.000126093 10 1 0.000250823 0.000541911 0.000149664 11 6 0.018723501 0.006016314 -0.025282929 12 1 -0.002442368 -0.000676174 0.003453469 13 1 -0.017599933 -0.003003037 0.011611262 14 6 0.022441642 0.000965312 0.027673927 15 1 -0.020616846 -0.001014581 -0.013306135 16 1 -0.003846558 -0.001349199 -0.003409652 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673927 RMS 0.008642260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024107683 RMS 0.003456017 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12936 -0.00151 0.00435 0.00751 0.00962 Eigenvalues --- 0.01032 0.01281 0.01498 0.01573 0.01668 Eigenvalues --- 0.01864 0.01889 0.02091 0.02497 0.02702 Eigenvalues --- 0.02833 0.03845 0.04503 0.04899 0.04989 Eigenvalues --- 0.05134 0.05722 0.06754 0.07313 0.09565 Eigenvalues --- 0.11983 0.12432 0.13709 0.21599 0.24006 Eigenvalues --- 0.27184 0.29509 0.34848 0.35007 0.35565 Eigenvalues --- 0.36362 0.37324 0.48139 0.61023 0.67304 Eigenvalues --- 1.11371 1.40833 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 -0.58353 -0.42332 0.25677 -0.19174 0.17552 A24 D42 D11 R10 D5 1 0.16318 0.15577 -0.15117 -0.15064 0.14690 RFO step: Lambda0=8.081944291D-06 Lambda=-5.77303160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03169670 RMS(Int)= 0.00148421 Iteration 2 RMS(Cart)= 0.00114715 RMS(Int)= 0.00071934 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00071934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 -0.00019 0.00000 -0.00145 -0.00145 2.08171 R2 2.63105 0.00241 0.00000 0.00541 0.00559 2.63664 R3 2.62002 -0.00380 0.00000 0.00663 0.00661 2.62662 R4 2.08448 -0.00026 0.00000 -0.00015 -0.00015 2.08434 R5 2.61540 -0.00303 0.00000 -0.01606 -0.01584 2.59955 R6 2.07736 0.00099 0.00000 -0.00115 -0.00106 2.07630 R7 2.07438 0.00015 0.00000 -0.00096 -0.00096 2.07341 R8 4.00818 -0.00080 0.00000 0.15041 0.15038 4.15856 R9 4.50944 0.00374 0.00000 0.07300 0.07157 4.58101 R10 4.32601 0.00037 0.00000 0.08114 0.08079 4.40680 R11 4.17879 -0.00046 0.00000 -0.01840 -0.01735 4.16144 R12 2.08029 -0.00009 0.00000 0.00632 0.00632 2.08660 R13 2.07628 -0.00013 0.00000 0.00399 0.00399 2.08026 R14 3.97973 0.00050 0.00000 -0.15196 -0.15159 3.82814 R15 2.08650 -0.00072 0.00000 -0.01413 -0.01400 2.07250 R16 2.01643 0.01758 0.00000 0.01814 0.01889 2.03532 R17 2.64720 -0.01050 0.00000 -0.05323 -0.05341 2.59379 R18 2.01054 0.02411 0.00000 0.02510 0.02510 2.03564 R19 2.08500 -0.00173 0.00000 0.00244 0.00244 2.08744 A1 2.06410 0.00000 0.00000 0.00175 0.00180 2.06590 A2 2.08416 -0.00024 0.00000 0.00164 0.00168 2.08584 A3 2.11810 0.00025 0.00000 -0.00458 -0.00466 2.11344 A4 2.06228 0.00077 0.00000 0.00022 0.00012 2.06240 A5 2.12901 -0.00143 0.00000 -0.00409 -0.00395 2.12506 A6 2.07898 0.00059 0.00000 0.00503 0.00494 2.08392 A7 2.12386 -0.00019 0.00000 0.01898 0.01870 2.14256 A8 2.08874 -0.00010 0.00000 0.00827 0.00761 2.09635 A9 1.73128 0.00055 0.00000 -0.01285 -0.01244 1.71884 A10 1.61666 -0.00097 0.00000 -0.02333 -0.02340 1.59325 A11 2.01787 -0.00024 0.00000 -0.00793 -0.00871 2.00916 A12 1.90954 0.00425 0.00000 -0.02726 -0.02741 1.88214 A13 1.80998 0.00061 0.00000 -0.01644 -0.01663 1.79336 A14 1.48340 -0.00182 0.00000 -0.00453 -0.00431 1.47909 A15 1.52487 -0.00151 0.00000 0.02894 0.02901 1.55388 A16 2.12157 0.00010 0.00000 -0.01741 -0.02059 2.10098 A17 2.08811 -0.00032 0.00000 -0.00791 -0.00886 2.07925 A18 1.72489 -0.00014 0.00000 0.03502 0.03633 1.76123 A19 2.01016 -0.00031 0.00000 -0.01076 -0.01203 1.99813 A20 1.52554 0.00146 0.00000 0.06225 0.06234 1.58788 A21 1.79221 0.00018 0.00000 -0.00264 -0.00295 1.78925 A22 1.60438 -0.00099 0.00000 -0.04886 -0.04824 1.55615 A23 1.93304 0.00146 0.00000 -0.01664 -0.01723 1.91581 A24 2.05337 -0.00157 0.00000 -0.04728 -0.04744 2.00593 A25 1.76166 0.00132 0.00000 0.00958 0.00871 1.77037 A26 2.03905 -0.00093 0.00000 0.03029 0.02823 2.06728 A27 2.02463 0.00230 0.00000 0.05181 0.05065 2.07529 A28 2.12083 -0.00077 0.00000 -0.03173 -0.03463 2.08620 A29 1.90415 0.00031 0.00000 0.02324 0.02257 1.92671 A30 1.58249 0.00042 0.00000 0.04790 0.04821 1.63070 A31 1.58326 -0.00082 0.00000 0.00181 0.00087 1.58413 A32 2.08937 0.00085 0.00000 -0.00333 -0.00508 2.08429 A33 2.03592 0.00175 0.00000 0.03454 0.03408 2.07001 A34 2.08485 -0.00278 0.00000 -0.06531 -0.06607 2.01878 D1 -0.00016 0.00041 0.00000 -0.00758 -0.00766 -0.00782 D2 -2.96812 0.00076 0.00000 -0.01575 -0.01571 -2.98383 D3 2.94417 0.00046 0.00000 -0.01423 -0.01417 2.93000 D4 -0.02379 0.00081 0.00000 -0.02240 -0.02222 -0.04601 D5 -2.77694 0.00221 0.00000 0.07494 0.07451 -2.70243 D6 -0.02828 0.00055 0.00000 -0.03464 -0.03449 -0.06278 D7 1.89377 0.00055 0.00000 -0.01758 -0.01737 1.87641 D8 0.56414 0.00213 0.00000 0.08166 0.08109 0.64523 D9 -2.97039 0.00047 0.00000 -0.02792 -0.02791 -2.99831 D10 -1.04834 0.00047 0.00000 -0.01086 -0.01079 -1.05912 D11 -0.51868 -0.00234 0.00000 0.00014 0.00062 -0.51806 D12 2.98107 -0.00054 0.00000 -0.06160 -0.06202 2.91905 D13 1.03291 -0.00161 0.00000 -0.03618 -0.03634 0.99657 D14 1.48476 0.00211 0.00000 -0.04316 -0.04350 1.44126 D15 2.79816 -0.00200 0.00000 -0.00763 -0.00705 2.79111 D16 0.01472 -0.00020 0.00000 -0.06937 -0.06969 -0.05497 D17 -1.93344 -0.00127 0.00000 -0.04395 -0.04401 -1.97745 D18 -1.48159 0.00244 0.00000 -0.05093 -0.05117 -1.53277 D19 2.05616 0.00164 0.00000 -0.03763 -0.03853 2.01764 D20 -1.42997 -0.00007 0.00000 0.02462 0.02406 -1.40591 D21 0.20717 -0.00016 0.00000 0.00251 0.00233 0.20950 D22 -2.89433 -0.00200 0.00000 -0.00229 -0.00249 -2.89682 D23 -0.82078 0.00043 0.00000 0.02843 0.02810 -0.79268 D24 1.22884 -0.00233 0.00000 -0.00027 -0.00022 1.22863 D25 -2.98079 0.00011 0.00000 0.03045 0.03038 -2.95041 D26 0.97238 0.00061 0.00000 0.02341 0.02397 0.99635 D27 -1.15537 -0.00056 0.00000 0.00179 0.00178 -1.15359 D28 3.04271 0.00223 0.00000 0.06608 0.06631 3.10902 D29 -1.14893 0.00029 0.00000 0.02995 0.02954 -1.11939 D30 3.00650 -0.00088 0.00000 0.00833 0.00735 3.01386 D31 0.92140 0.00191 0.00000 0.07262 0.07188 0.99328 D32 3.12310 0.00027 0.00000 0.02699 0.02718 -3.13290 D33 0.99535 -0.00090 0.00000 0.00537 0.00500 1.00035 D34 -1.08975 0.00189 0.00000 0.06966 0.06952 -1.02023 D35 -0.08844 -0.00077 0.00000 -0.03016 -0.02954 -0.11798 D36 1.69584 0.00037 0.00000 0.04328 0.04388 1.73972 D37 -1.84890 -0.00075 0.00000 -0.06127 -0.06057 -1.90947 D38 0.39888 -0.00037 0.00000 -0.03415 -0.03417 0.36471 D39 2.18316 0.00077 0.00000 0.03929 0.03925 2.22240 D40 -1.36158 -0.00035 0.00000 -0.06526 -0.06520 -1.42678 D41 1.70911 0.00003 0.00000 -0.07359 -0.07464 1.63447 D42 -2.78980 0.00117 0.00000 -0.00015 -0.00122 -2.79102 D43 -0.05135 0.00005 0.00000 -0.10470 -0.10567 -0.15702 D44 -1.91002 0.00119 0.00000 0.04985 0.04931 -1.86071 D45 -0.12574 0.00232 0.00000 0.12329 0.12273 -0.00301 D46 2.61270 0.00121 0.00000 0.01874 0.01829 2.63099 Item Value Threshold Converged? Maximum Force 0.024108 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.123052 0.001800 NO RMS Displacement 0.031925 0.001200 NO Predicted change in Energy=-2.614682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249901 -1.333763 -0.696969 2 1 0 -1.003114 -1.923375 -1.243349 3 6 0 -0.263538 -1.370246 0.697736 4 1 0 -1.034054 -1.983090 1.195028 5 6 0 0.518658 -0.526457 1.451749 6 1 0 1.486126 -0.141050 1.101503 7 6 0 0.519039 -0.401074 -1.383103 8 1 0 1.513242 -0.108371 -1.002176 9 1 0 0.340602 -0.427407 2.529867 10 1 0 0.403395 -0.309619 -2.474013 11 6 0 -0.215652 1.390985 0.659974 12 1 0 0.641914 1.892715 1.124342 13 1 0 -1.110098 1.257057 1.244834 14 6 0 -0.287415 1.330824 -0.709400 15 1 0 -1.237938 1.147460 -1.181916 16 1 0 0.437032 1.916349 -1.303143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101591 0.000000 3 C 1.395249 2.149590 0.000000 4 H 2.148529 2.439304 1.102984 0.000000 5 C 2.420623 3.395692 1.375625 2.144435 0.000000 6 H 2.769631 3.856337 2.176068 3.123006 1.098729 7 C 1.389949 2.157287 2.425203 3.400241 2.837623 8 H 2.168735 3.111986 2.763869 3.851103 2.680623 9 H 3.403329 4.275588 2.147238 2.468121 1.097203 10 H 2.152569 2.469213 3.410237 4.281195 3.933435 11 C 3.044129 3.902271 2.761904 3.512897 2.200614 12 H 3.810862 4.782742 3.413026 4.223237 2.444336 13 H 3.350058 4.039511 2.814018 3.241421 2.424166 14 C 2.664880 3.374484 3.045715 3.894399 2.961387 15 H 2.714380 3.080413 3.289587 3.935959 3.581036 16 H 3.376767 4.101351 3.911012 4.859072 3.682851 6 7 8 9 10 6 H 0.000000 7 C 2.678832 0.000000 8 H 2.104108 1.104183 0.000000 9 H 1.853226 3.917125 3.735263 0.000000 10 H 3.739658 1.100828 1.854337 5.005660 0.000000 11 C 2.331979 2.815211 2.828407 2.666921 3.618999 12 H 2.202138 3.400565 3.047233 2.729332 4.225556 13 H 2.952224 3.508496 3.714210 2.567734 4.309868 14 C 2.931080 2.025762 2.323653 3.738801 2.506418 15 H 3.780845 2.350618 3.029589 4.330049 2.546874 16 H 3.334038 2.320251 2.312639 4.493824 2.515353 11 12 13 14 15 11 C 0.000000 12 H 1.096718 0.000000 13 H 1.077047 1.867652 0.000000 14 C 1.372573 2.131193 2.121623 0.000000 15 H 2.120597 3.067258 2.432585 1.077213 0.000000 16 H 2.134440 2.436230 3.052944 1.104624 1.847001 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 -0.946614 -1.069657 -0.254344 2 1 0 -1.320167 -1.789197 -1.000148 3 6 0 -1.434413 0.237014 -0.291521 4 1 0 -2.169084 0.496487 -1.072229 5 6 0 -0.888247 1.235964 0.480584 6 1 0 -0.418123 1.044492 1.455021 7 6 0 0.151922 -1.403697 0.528979 8 1 0 0.296451 -0.933572 1.517570 9 1 0 -1.143566 2.284925 0.284762 10 1 0 0.594038 -2.407163 0.431966 11 6 0 1.188594 1.099952 -0.234213 12 1 0 1.504820 1.714917 0.617027 13 1 0 0.879388 1.596123 -1.138778 14 6 0 1.577492 -0.215464 -0.283156 15 1 0 1.565763 -0.735983 -1.226189 16 1 0 2.318075 -0.575701 0.453022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341733 3.8461572 2.4553887 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 142.4450303382 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989095 0.006998 0.000863 -0.147112 Ang= 16.94 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) = 0.113953663590 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.000724544 0.003679299 -0.004312874 2 1 0.000543059 -0.000316345 -0.000265451 3 6 -0.000251493 -0.001573213 0.001498782 4 1 0.000373384 -0.000355972 -0.000053090 5 6 -0.001578762 0.006601423 -0.000611288 6 1 0.001840221 -0.003444846 0.000174415 7 6 0.001409990 -0.007557346 0.001594388 8 1 -0.000429594 -0.000847939 -0.000711491 9 1 0.000641936 -0.000137394 0.000695577 10 1 -0.000251992 0.000808074 0.000486760 11 6 0.011115263 -0.001734958 0.004425024 12 1 -0.000845876 0.002010181 0.004067306 13 1 -0.010273365 -0.001326882 0.011362030 14 6 0.013028458 0.005641115 -0.008319009 15 1 -0.015392313 -0.001419009 -0.008818084 16 1 -0.000653460 -0.000026188 -0.001212993 ------------------------------------------------------------------- Cartesian Forces: Max 0.015392313 RMS 0.004911792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017805647 RMS 0.003085051 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12961 -0.00011 0.00470 0.00746 0.00954 Eigenvalues --- 0.01033 0.01271 0.01505 0.01590 0.01677 Eigenvalues --- 0.01860 0.01886 0.02080 0.02626 0.02734 Eigenvalues --- 0.02945 0.03877 0.04409 0.04838 0.04973 Eigenvalues --- 0.05228 0.05665 0.06876 0.07254 0.09531 Eigenvalues --- 0.11988 0.12430 0.13707 0.21640 0.24473 Eigenvalues --- 0.28978 0.29760 0.34847 0.35029 0.35565 Eigenvalues --- 0.36369 0.37327 0.48132 0.61060 0.67254 Eigenvalues --- 1.12004 1.40989 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60716 0.39558 -0.25335 0.18872 -0.18406 D5 D42 A24 D11 A20 1 -0.15518 -0.15501 -0.15245 0.15004 -0.14017 RFO step: Lambda0=1.041068899D-04 Lambda=-3.70287800D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03489204 RMS(Int)= 0.00124458 Iteration 2 RMS(Cart)= 0.00098279 RMS(Int)= 0.00065834 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00065834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08171 -0.00007 0.00000 0.00142 0.00142 2.08312 R2 2.63664 0.00376 0.00000 0.00234 0.00267 2.63931 R3 2.62662 -0.00344 0.00000 -0.01463 -0.01457 2.61206 R4 2.08434 -0.00009 0.00000 -0.00154 -0.00154 2.08280 R5 2.59955 0.00244 0.00000 0.00897 0.00925 2.60881 R6 2.07630 0.00028 0.00000 0.00811 0.00884 2.08514 R7 2.07341 0.00057 0.00000 0.00267 0.00267 2.07609 R8 4.15856 -0.00153 0.00000 -0.16249 -0.16343 3.99513 R9 4.58101 0.00150 0.00000 -0.06891 -0.06863 4.51238 R10 4.40680 -0.00006 0.00000 -0.02464 -0.02510 4.38170 R11 4.16144 0.00045 0.00000 0.05224 0.05274 4.21418 R12 2.08660 -0.00086 0.00000 -0.00522 -0.00522 2.08138 R13 2.08026 -0.00039 0.00000 -0.00364 -0.00364 2.07662 R14 3.82814 0.00365 0.00000 0.16304 0.16302 3.99116 R15 2.07250 0.00200 0.00000 0.00553 0.00554 2.07804 R16 2.03532 0.01227 0.00000 0.01283 0.01284 2.04816 R17 2.59379 0.01781 0.00000 -0.02053 -0.02088 2.57291 R18 2.03564 0.01769 0.00000 0.01101 0.01101 2.04665 R19 2.08744 0.00021 0.00000 -0.00534 -0.00534 2.08209 A1 2.06590 -0.00034 0.00000 -0.00177 -0.00201 2.06389 A2 2.08584 -0.00069 0.00000 -0.00095 -0.00119 2.08465 A3 2.11344 0.00127 0.00000 0.00467 0.00508 2.11852 A4 2.06240 -0.00042 0.00000 0.00230 0.00188 2.06428 A5 2.12506 0.00119 0.00000 -0.00620 -0.00558 2.11947 A6 2.08392 -0.00065 0.00000 0.00115 0.00078 2.08470 A7 2.14256 -0.00154 0.00000 -0.01253 -0.01427 2.12829 A8 2.09635 0.00075 0.00000 -0.00615 -0.00736 2.08899 A9 1.71884 0.00008 0.00000 0.03042 0.03085 1.74969 A10 1.59325 0.00081 0.00000 0.01516 0.01508 1.60833 A11 2.00916 0.00032 0.00000 -0.00695 -0.00877 2.00039 A12 1.88214 0.00298 0.00000 0.07392 0.07395 1.95609 A13 1.79336 0.00075 0.00000 -0.00084 -0.00093 1.79243 A14 1.47909 -0.00204 0.00000 -0.00003 0.00022 1.47930 A15 1.55388 -0.00096 0.00000 -0.08051 -0.07978 1.47410 A16 2.10098 -0.00030 0.00000 0.01349 0.01212 2.11311 A17 2.07925 0.00043 0.00000 0.01309 0.01243 2.09167 A18 1.76123 0.00030 0.00000 -0.02687 -0.02683 1.73440 A19 1.99813 -0.00014 0.00000 0.00773 0.00687 2.00500 A20 1.58788 0.00089 0.00000 -0.03707 -0.03693 1.55095 A21 1.78925 -0.00121 0.00000 -0.00747 -0.00716 1.78210 A22 1.55615 -0.00042 0.00000 0.02273 0.02255 1.57869 A23 1.91581 0.00021 0.00000 0.01643 0.01547 1.93128 A24 2.00593 -0.00144 0.00000 0.05137 0.05110 2.05703 A25 1.77037 0.00017 0.00000 -0.01097 -0.01128 1.75909 A26 2.06728 -0.00388 0.00000 -0.02696 -0.02842 2.03885 A27 2.07529 0.00177 0.00000 -0.00406 -0.00476 2.07053 A28 2.08620 0.00233 0.00000 0.00218 0.00096 2.08716 A29 1.92671 -0.00281 0.00000 -0.00403 -0.00485 1.92187 A30 1.63070 0.00112 0.00000 -0.05242 -0.05121 1.57949 A31 1.58413 0.00124 0.00000 -0.04350 -0.04258 1.54155 A32 2.08429 0.00045 0.00000 0.02770 0.02637 2.11065 A33 2.07001 0.00087 0.00000 0.02664 0.02545 2.09546 A34 2.01878 -0.00112 0.00000 -0.00765 -0.01055 2.00823 D1 -0.00782 0.00056 0.00000 0.00489 0.00483 -0.00299 D2 -2.98383 -0.00019 0.00000 0.02388 0.02394 -2.95989 D3 2.93000 0.00178 0.00000 0.01567 0.01549 2.94549 D4 -0.04601 0.00103 0.00000 0.03467 0.03460 -0.01141 D5 -2.70243 0.00094 0.00000 -0.01448 -0.01479 -2.71721 D6 -0.06278 0.00087 0.00000 0.06420 0.06441 0.00163 D7 1.87641 -0.00022 0.00000 0.04256 0.04270 1.91911 D8 0.64523 -0.00033 0.00000 -0.02530 -0.02549 0.61974 D9 -2.99831 -0.00040 0.00000 0.05338 0.05371 -2.94460 D10 -1.05912 -0.00150 0.00000 0.03174 0.03200 -1.02712 D11 -0.51806 -0.00045 0.00000 -0.06754 -0.06744 -0.58550 D12 2.91905 0.00141 0.00000 0.03893 0.03857 2.95762 D13 0.99657 0.00017 0.00000 0.02178 0.02172 1.01829 D14 1.44126 0.00332 0.00000 0.02997 0.02950 1.47076 D15 2.79111 -0.00123 0.00000 -0.04842 -0.04820 2.74290 D16 -0.05497 0.00062 0.00000 0.05805 0.05781 0.00284 D17 -1.97745 -0.00062 0.00000 0.04090 0.04096 -1.93649 D18 -1.53277 0.00254 0.00000 0.04909 0.04874 -1.48402 D19 2.01764 0.00156 0.00000 0.09463 0.09395 2.11159 D20 -1.40591 -0.00012 0.00000 -0.00677 -0.00681 -1.41273 D21 0.20950 -0.00093 0.00000 0.02656 0.02600 0.23550 D22 -2.89682 -0.00021 0.00000 -0.05049 -0.05097 -2.94780 D23 -0.79268 0.00157 0.00000 -0.04238 -0.04320 -0.83588 D24 1.22863 -0.00129 0.00000 -0.05488 -0.05445 1.17418 D25 -2.95041 0.00049 0.00000 -0.04676 -0.04668 -2.99709 D26 0.99635 -0.00040 0.00000 -0.05168 -0.05143 0.94492 D27 -1.15359 -0.00055 0.00000 -0.05588 -0.05538 -1.20897 D28 3.10902 0.00043 0.00000 -0.04274 -0.04297 3.06605 D29 -1.11939 -0.00034 0.00000 -0.05313 -0.05325 -1.17264 D30 3.01386 -0.00049 0.00000 -0.05733 -0.05720 2.95666 D31 0.99328 0.00049 0.00000 -0.04418 -0.04479 0.94849 D32 -3.13290 -0.00027 0.00000 -0.05077 -0.05070 3.09959 D33 1.00035 -0.00043 0.00000 -0.05497 -0.05465 0.94570 D34 -1.02023 0.00056 0.00000 -0.04183 -0.04224 -1.06246 D35 -0.11798 0.00027 0.00000 0.05227 0.05278 -0.06520 D36 1.73972 -0.00001 0.00000 -0.00202 -0.00178 1.73794 D37 -1.90947 0.00009 0.00000 0.09562 0.09656 -1.81290 D38 0.36471 0.00042 0.00000 0.05378 0.05304 0.41775 D39 2.22240 0.00014 0.00000 -0.00051 -0.00151 2.22089 D40 -1.42678 0.00024 0.00000 0.09713 0.09683 -1.32995 D41 1.63447 0.00071 0.00000 0.08874 0.08824 1.72272 D42 -2.79102 0.00043 0.00000 0.03445 0.03369 -2.75733 D43 -0.15702 0.00053 0.00000 0.13208 0.13203 -0.02499 D44 -1.86071 0.00059 0.00000 -0.00703 -0.00680 -1.86751 D45 -0.00301 0.00031 0.00000 -0.06132 -0.06136 -0.06436 D46 2.63099 0.00041 0.00000 0.03631 0.03699 2.66798 Item Value Threshold Converged? Maximum Force 0.017806 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.114042 0.001800 NO RMS Displacement 0.035045 0.001200 NO Predicted change in Energy=-1.614734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247673 -1.348384 -0.706834 2 1 0 -1.004244 -1.947845 -1.239189 3 6 0 -0.260500 -1.356727 0.689743 4 1 0 -1.028176 -1.959925 1.201211 5 6 0 0.509147 -0.475208 1.422143 6 1 0 1.498089 -0.133414 1.071884 7 6 0 0.526441 -0.447833 -1.414186 8 1 0 1.515064 -0.134075 -1.043631 9 1 0 0.351349 -0.385480 2.505660 10 1 0 0.381748 -0.335131 -2.497675 11 6 0 -0.229074 1.365971 0.690946 12 1 0 0.594302 1.902158 1.184690 13 1 0 -1.142691 1.241523 1.260618 14 6 0 -0.278784 1.357144 -0.669643 15 1 0 -1.208860 1.168514 -1.191515 16 1 0 0.482161 1.899649 -1.253258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102341 0.000000 3 C 1.396662 2.150199 0.000000 4 H 2.150304 2.440548 1.102168 0.000000 5 C 2.422345 3.397308 1.380522 2.148618 0.000000 6 H 2.772666 3.859390 2.176043 3.120078 1.103409 7 C 1.382241 2.150269 2.423197 3.397582 2.836513 8 H 2.166846 3.110453 2.766241 3.852417 2.684825 9 H 3.406777 4.278144 2.148309 2.466487 1.098617 10 H 2.151735 2.470953 3.408192 4.278972 3.924388 11 C 3.053172 3.912504 2.722879 3.458399 2.114133 12 H 3.853934 4.822143 3.405288 4.189081 2.390712 13 H 3.373358 4.054661 2.802688 3.204047 2.387849 14 C 2.705963 3.431273 3.035352 3.881319 2.890315 15 H 2.737439 3.123434 3.288672 3.942705 3.533352 16 H 3.373567 4.124659 3.864037 4.816830 3.577491 6 7 8 9 10 6 H 0.000000 7 C 2.687658 0.000000 8 H 2.115584 1.101421 0.000000 9 H 1.853177 3.924250 3.743648 0.000000 10 H 3.745485 1.098902 1.854473 5.003680 0.000000 11 C 2.318698 2.879630 2.881130 2.587983 3.665263 12 H 2.230047 3.504457 3.155861 2.652785 4.313983 13 H 2.983252 3.576940 3.776969 2.535631 4.351381 14 C 2.900338 2.112031 2.362518 3.676460 2.577169 15 H 3.761060 2.381896 3.022973 4.303284 2.548928 16 H 3.251422 2.353408 2.290603 4.400953 2.559863 11 12 13 14 15 11 C 0.000000 12 H 1.099649 0.000000 13 H 1.083841 1.859933 0.000000 14 C 1.361525 2.120819 2.117926 0.000000 15 H 2.131344 3.071804 2.454112 1.083039 0.000000 16 H 2.137895 2.440527 3.064775 1.101796 1.843345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262357 -0.699724 -0.266611 2 1 0 -1.860778 -1.229122 -1.026075 3 6 0 -1.260467 0.696851 -0.282023 4 1 0 -1.854967 1.211254 -1.054509 5 6 0 -0.378632 1.424266 0.491977 6 1 0 -0.045781 1.073376 1.483742 7 6 0 -0.371984 -1.412150 0.514591 8 1 0 -0.061925 -1.042044 1.504548 9 1 0 -0.280015 2.506808 0.332798 10 1 0 -0.266228 -2.496695 0.372593 11 6 0 1.461908 0.678357 -0.232998 12 1 0 1.996346 1.169728 0.592931 13 1 0 1.347501 1.247216 -1.148432 14 6 0 1.443515 -0.682222 -0.280297 15 1 0 1.257101 -1.204441 -1.210625 16 1 0 1.976843 -1.268342 0.485196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4051267 3.8736323 2.4567562 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 142.4377555413 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985771 -0.007799 -0.000019 0.167915 Ang= -19.35 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) = 0.113011457206 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 -0.000391047 0.001951992 -0.003381513 2 1 0.000200667 -0.000154960 0.000053939 3 6 0.000644487 0.000911882 0.002410905 4 1 0.000302716 -0.000428871 -0.000011659 5 6 0.002828194 -0.002378624 -0.000003711 6 1 -0.000617550 -0.002902609 0.000394739 7 6 0.001683072 -0.005931288 0.000480218 8 1 -0.000323474 0.000075891 -0.000124352 9 1 -0.000068742 0.000718337 0.000208088 10 1 0.000090686 0.000285364 0.000013709 11 6 0.006249176 0.005586497 0.015235927 12 1 -0.000180541 0.000952757 0.003618068 13 1 -0.008345633 -0.001617841 0.008492324 14 6 0.008903902 0.002891013 -0.021008398 15 1 -0.010994294 -0.001051114 -0.005804480 16 1 0.000018379 0.001091575 -0.000573804 ------------------------------------------------------------------- Cartesian Forces: Max 0.021008398 RMS 0.005065070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026266270 RMS 0.003287392 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13116 -0.01003 0.00535 0.00751 0.00921 Eigenvalues --- 0.01059 0.01262 0.01296 0.01508 0.01650 Eigenvalues --- 0.01862 0.01893 0.02023 0.02502 0.02742 Eigenvalues --- 0.02898 0.03899 0.04275 0.04680 0.04958 Eigenvalues --- 0.05187 0.05686 0.06762 0.07255 0.09484 Eigenvalues --- 0.11964 0.12432 0.13677 0.21767 0.24737 Eigenvalues --- 0.29260 0.32971 0.34848 0.35158 0.35569 Eigenvalues --- 0.36360 0.37329 0.48122 0.61042 0.67324 Eigenvalues --- 1.11869 1.40960 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.60003 0.40089 -0.25492 -0.18891 0.18312 D5 D42 D11 A24 D15 1 -0.16133 -0.15846 0.15454 -0.15297 0.14010 RFO step: Lambda0=8.461660906D-05 Lambda=-1.33775328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04583306 RMS(Int)= 0.00175658 Iteration 2 RMS(Cart)= 0.00170670 RMS(Int)= 0.00074191 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00074190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08312 -0.00008 0.00000 -0.00043 -0.00043 2.08270 R2 2.63931 0.00408 0.00000 0.02276 0.02288 2.66219 R3 2.61206 -0.00100 0.00000 -0.01508 -0.01509 2.59696 R4 2.08280 0.00002 0.00000 0.00074 0.00074 2.08354 R5 2.60881 0.00038 0.00000 -0.01656 -0.01642 2.59238 R6 2.08514 -0.00124 0.00000 0.00405 0.00386 2.08900 R7 2.07609 0.00027 0.00000 0.00140 0.00140 2.07748 R8 3.99513 0.00118 0.00000 0.09149 0.09030 4.08543 R9 4.51238 0.00275 0.00000 0.04784 0.04745 4.55983 R10 4.38170 0.00048 0.00000 0.14918 0.14773 4.52944 R11 4.21418 0.00094 0.00000 0.10696 0.10933 4.32351 R12 2.08138 -0.00031 0.00000 0.00084 0.00084 2.08223 R13 2.07662 0.00000 0.00000 0.00228 0.00228 2.07891 R14 3.99116 0.00312 0.00000 0.03738 0.03771 4.02887 R15 2.07804 0.00164 0.00000 -0.00959 -0.00914 2.06890 R16 2.04816 0.00901 0.00000 0.01588 0.01625 2.06441 R17 2.57291 0.02627 0.00000 0.08873 0.08862 2.66153 R18 2.04665 0.01242 0.00000 0.01279 0.01279 2.05943 R19 2.08209 0.00085 0.00000 -0.00538 -0.00538 2.07671 A1 2.06389 -0.00060 0.00000 -0.00356 -0.00351 2.06037 A2 2.08465 -0.00059 0.00000 0.00417 0.00433 2.08898 A3 2.11852 0.00146 0.00000 0.00542 0.00462 2.12314 A4 2.06428 -0.00088 0.00000 -0.00992 -0.00972 2.05456 A5 2.11947 0.00208 0.00000 0.00902 0.00853 2.12801 A6 2.08470 -0.00101 0.00000 0.00199 0.00218 2.08688 A7 2.12829 -0.00102 0.00000 -0.00833 -0.00836 2.11992 A8 2.08899 0.00064 0.00000 0.01131 0.01126 2.10024 A9 1.74969 0.00029 0.00000 0.00912 0.00932 1.75901 A10 1.60833 0.00082 0.00000 -0.00698 -0.00718 1.60115 A11 2.00039 0.00019 0.00000 -0.00763 -0.00734 1.99305 A12 1.95609 0.00160 0.00000 0.03892 0.03850 1.99459 A13 1.79243 0.00006 0.00000 -0.03429 -0.03471 1.75772 A14 1.47930 -0.00188 0.00000 -0.01792 -0.01764 1.46167 A15 1.47410 0.00015 0.00000 -0.06510 -0.06497 1.40913 A16 2.11311 -0.00048 0.00000 -0.01046 -0.01150 2.10160 A17 2.09167 0.00055 0.00000 0.00541 0.00568 2.09735 A18 1.73440 0.00071 0.00000 0.02625 0.02680 1.76120 A19 2.00500 -0.00009 0.00000 -0.00693 -0.00672 1.99828 A20 1.55095 0.00055 0.00000 0.02983 0.02950 1.58045 A21 1.78210 -0.00134 0.00000 -0.02849 -0.02840 1.75370 A22 1.57869 -0.00062 0.00000 -0.05784 -0.05654 1.52215 A23 1.93128 -0.00084 0.00000 -0.02258 -0.02242 1.90886 A24 2.05703 -0.00197 0.00000 -0.03194 -0.03159 2.02544 A25 1.75909 -0.00034 0.00000 -0.02796 -0.02752 1.73157 A26 2.03885 -0.00292 0.00000 -0.04816 -0.04999 1.98886 A27 2.07053 0.00212 0.00000 0.07835 0.07713 2.14766 A28 2.08716 0.00177 0.00000 0.00984 0.00776 2.09492 A29 1.92187 -0.00346 0.00000 -0.00049 -0.00181 1.92005 A30 1.57949 0.00189 0.00000 0.03961 0.04057 1.62006 A31 1.54155 0.00181 0.00000 -0.01561 -0.01545 1.52609 A32 2.11065 -0.00049 0.00000 -0.00186 -0.00227 2.10838 A33 2.09546 0.00070 0.00000 0.05259 0.05285 2.14831 A34 2.00823 -0.00022 0.00000 -0.06473 -0.06466 1.94357 D1 -0.00299 0.00022 0.00000 -0.00777 -0.00765 -0.01064 D2 -2.95989 -0.00085 0.00000 -0.01467 -0.01412 -2.97400 D3 2.94549 0.00169 0.00000 0.02840 0.02834 2.97383 D4 -0.01141 0.00062 0.00000 0.02149 0.02187 0.01047 D5 -2.71721 0.00032 0.00000 0.07665 0.07669 -2.64052 D6 0.00163 0.00027 0.00000 0.04223 0.04220 0.04384 D7 1.91911 -0.00067 0.00000 0.02727 0.02790 1.94701 D8 0.61974 -0.00117 0.00000 0.04089 0.04097 0.66072 D9 -2.94460 -0.00122 0.00000 0.00648 0.00649 -2.93811 D10 -1.02712 -0.00216 0.00000 -0.00848 -0.00782 -1.03494 D11 -0.58550 0.00064 0.00000 -0.05700 -0.05691 -0.64241 D12 2.95762 0.00113 0.00000 -0.04178 -0.04249 2.91512 D13 1.01829 0.00059 0.00000 -0.01073 -0.01095 1.00734 D14 1.47076 0.00283 0.00000 -0.01706 -0.01774 1.45302 D15 2.74290 -0.00046 0.00000 -0.06277 -0.06228 2.68062 D16 0.00284 0.00003 0.00000 -0.04755 -0.04786 -0.04503 D17 -1.93649 -0.00051 0.00000 -0.01649 -0.01631 -1.95281 D18 -1.48402 0.00173 0.00000 -0.02283 -0.02310 -1.50713 D19 2.11159 0.00096 0.00000 0.05512 0.05310 2.16469 D20 -1.41273 0.00061 0.00000 0.04469 0.04352 -1.36920 D21 0.23550 -0.00074 0.00000 0.03918 0.03785 0.27335 D22 -2.94780 -0.00022 0.00000 -0.08581 -0.08661 -3.03441 D23 -0.83588 0.00162 0.00000 -0.03110 -0.03131 -0.86718 D24 1.17418 -0.00106 0.00000 -0.08907 -0.08970 1.08447 D25 -2.99709 0.00078 0.00000 -0.03435 -0.03440 -3.03149 D26 0.94492 -0.00104 0.00000 -0.05478 -0.05488 0.89004 D27 -1.20897 -0.00048 0.00000 -0.07023 -0.07050 -1.27947 D28 3.06605 -0.00020 0.00000 -0.00441 -0.00440 3.06165 D29 -1.17264 -0.00071 0.00000 -0.05159 -0.05196 -1.22460 D30 2.95666 -0.00015 0.00000 -0.06703 -0.06758 2.88908 D31 0.94849 0.00013 0.00000 -0.00122 -0.00148 0.94701 D32 3.09959 -0.00064 0.00000 -0.04902 -0.04902 3.05057 D33 0.94570 -0.00008 0.00000 -0.06447 -0.06464 0.88106 D34 -1.06246 0.00020 0.00000 0.00135 0.00146 -1.06101 D35 -0.06520 0.00013 0.00000 0.05522 0.05501 -0.01019 D36 1.73794 -0.00015 0.00000 0.10445 0.10450 1.84245 D37 -1.81290 -0.00021 0.00000 0.05004 0.05037 -1.76253 D38 0.41775 -0.00019 0.00000 0.03181 0.03233 0.45008 D39 2.22089 -0.00046 0.00000 0.08103 0.08183 2.30272 D40 -1.32995 -0.00052 0.00000 0.02662 0.02770 -1.30226 D41 1.72272 -0.00012 0.00000 0.00829 0.00594 1.72866 D42 -2.75733 -0.00039 0.00000 0.05752 0.05544 -2.70189 D43 -0.02499 -0.00045 0.00000 0.00311 0.00131 -0.02368 D44 -1.86751 0.00150 0.00000 0.09387 0.09376 -1.77374 D45 -0.06436 0.00123 0.00000 0.14310 0.14326 0.07889 D46 2.66798 0.00117 0.00000 0.08869 0.08913 2.75710 Item Value Threshold Converged? Maximum Force 0.026266 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.218485 0.001800 NO RMS Displacement 0.045794 0.001200 NO Predicted change in Energy=-5.093608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249603 -1.352314 -0.704174 2 1 0 -0.996492 -1.976220 -1.221432 3 6 0 -0.237071 -1.364929 0.704484 4 1 0 -0.984046 -1.992299 1.218369 5 6 0 0.519988 -0.481352 1.431170 6 1 0 1.521917 -0.162954 1.089442 7 6 0 0.507501 -0.459464 -1.424025 8 1 0 1.519207 -0.185071 -1.084508 9 1 0 0.355310 -0.367208 2.512114 10 1 0 0.340460 -0.338037 -2.504578 11 6 0 -0.251084 1.403723 0.706038 12 1 0 0.533289 1.890060 1.294980 13 1 0 -1.175981 1.226471 1.259730 14 6 0 -0.259829 1.394104 -0.702322 15 1 0 -1.193319 1.284131 -1.253843 16 1 0 0.508051 1.892295 -1.310482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102115 0.000000 3 C 1.408771 2.158599 0.000000 4 H 2.155264 2.439886 1.102562 0.000000 5 C 2.431161 3.401564 1.371830 2.142513 0.000000 6 H 2.787458 3.869167 2.164942 3.105314 1.105449 7 C 1.374254 2.145598 2.429980 3.399491 2.855306 8 H 2.153091 3.091230 2.770752 3.851700 2.723024 9 H 3.417728 4.284350 2.147996 2.471552 1.099358 10 H 2.149043 2.473368 3.418498 4.283834 3.942447 11 C 3.095875 3.961665 2.768688 3.511792 2.161916 12 H 3.888769 4.860111 3.396629 4.169038 2.375357 13 H 3.371235 4.055319 2.811619 3.224752 2.412957 14 C 2.746438 3.488729 3.097077 3.959958 2.945715 15 H 2.853695 3.266448 3.430302 4.109820 3.641655 16 H 3.386611 4.151745 3.901897 4.869446 3.626430 6 7 8 9 10 6 H 0.000000 7 C 2.726622 0.000000 8 H 2.174064 1.101867 0.000000 9 H 1.851132 3.940160 3.784643 0.000000 10 H 3.787278 1.100111 1.851875 5.016799 0.000000 11 C 2.396875 2.929861 2.977290 2.601120 3.700231 12 H 2.287902 3.593593 3.307592 2.570671 4.408882 13 H 3.039432 3.588736 3.840825 2.540301 4.349402 14 C 2.968074 2.131986 2.409321 3.716613 2.570756 15 H 3.867498 2.441694 3.089502 4.394042 2.558954 16 H 3.318373 2.354497 2.321410 4.443075 2.535416 11 12 13 14 15 11 C 0.000000 12 H 1.094814 0.000000 13 H 1.092440 1.833902 0.000000 14 C 1.408420 2.205498 2.171885 0.000000 15 H 2.177899 3.137646 2.514294 1.089804 0.000000 16 H 2.209376 2.605584 3.144085 1.098950 1.807686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215422 -0.785392 -0.282961 2 1 0 -1.790491 -1.344993 -1.038473 3 6 0 -1.316662 0.619733 -0.280261 4 1 0 -1.959896 1.089001 -1.042940 5 6 0 -0.495833 1.404730 0.489116 6 1 0 -0.176829 1.089263 1.499430 7 6 0 -0.294562 -1.443464 0.496483 8 1 0 -0.062416 -1.081757 1.511070 9 1 0 -0.446461 2.489781 0.319372 10 1 0 -0.102230 -2.515155 0.339222 11 6 0 1.446156 0.795295 -0.239683 12 1 0 1.878703 1.417995 0.550106 13 1 0 1.253141 1.331605 -1.171639 14 6 0 1.525116 -0.610909 -0.239035 15 1 0 1.468765 -1.173426 -1.170740 16 1 0 2.044948 -1.182270 0.542638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284482 3.7768299 2.3861315 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 141.5552692825 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 0.001242 0.006559 -0.033996 Ang= 3.97 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) = 0.114330042713 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 -0.001941438 -0.002612825 0.008837897 2 1 -0.001287425 0.001079033 0.000707535 3 6 -0.004108870 -0.001685112 -0.009351271 4 1 -0.000752365 0.000574400 -0.000378974 5 6 0.008629707 -0.000416924 0.002718695 6 1 -0.004009927 0.001009001 -0.000796016 7 6 0.005101785 -0.003267162 -0.003331638 8 1 -0.001795272 0.003735997 0.001256798 9 1 -0.000114323 -0.000383933 -0.000117733 10 1 -0.000113324 -0.000024997 0.000475141 11 6 0.000694303 -0.002655109 -0.038532136 12 1 0.003226232 0.002666173 -0.003858609 13 1 -0.004928915 -0.000484890 -0.000103673 14 6 0.004866480 0.005134843 0.035722273 15 1 -0.007503283 -0.004753952 0.000681202 16 1 0.004036634 0.002085456 0.006070508 ------------------------------------------------------------------- Cartesian Forces: Max 0.038532136 RMS 0.008390434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040454436 RMS 0.004559899 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13434 -0.00887 0.00521 0.00799 0.00918 Eigenvalues --- 0.01071 0.01258 0.01371 0.01511 0.01659 Eigenvalues --- 0.01877 0.01910 0.02058 0.02601 0.02759 Eigenvalues --- 0.02956 0.03885 0.04533 0.04952 0.05192 Eigenvalues --- 0.05366 0.05866 0.06684 0.07216 0.09453 Eigenvalues --- 0.11978 0.12463 0.13651 0.21757 0.24994 Eigenvalues --- 0.29192 0.34845 0.34853 0.35554 0.36344 Eigenvalues --- 0.37327 0.40273 0.48742 0.61082 0.67436 Eigenvalues --- 1.12405 1.41036 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 R10 1 -0.59561 -0.42416 0.24373 -0.21445 -0.18548 D8 A24 D44 D42 D5 1 0.16853 0.15619 -0.15360 0.13199 0.12929 RFO step: Lambda0=8.238767943D-04 Lambda=-1.03348018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04881952 RMS(Int)= 0.00197567 Iteration 2 RMS(Cart)= 0.00199414 RMS(Int)= 0.00071200 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00071199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08270 -0.00007 0.00000 -0.00175 -0.00175 2.08094 R2 2.66219 -0.00998 0.00000 -0.03332 -0.03322 2.62897 R3 2.59696 0.00302 0.00000 0.02844 0.02820 2.62517 R4 2.08354 0.00001 0.00000 -0.00113 -0.00113 2.08241 R5 2.59238 0.00280 0.00000 0.02844 0.02876 2.62114 R6 2.08900 -0.00162 0.00000 0.00022 0.00146 2.09046 R7 2.07748 -0.00014 0.00000 -0.00179 -0.00179 2.07569 R8 4.08543 0.00093 0.00000 -0.01903 -0.02063 4.06480 R9 4.55983 0.00083 0.00000 0.00405 0.00478 4.56461 R10 4.52944 -0.00120 0.00000 0.09246 0.09105 4.62049 R11 4.32351 0.00036 0.00000 0.17055 0.17123 4.49473 R12 2.08223 -0.00033 0.00000 -0.00033 -0.00033 2.08189 R13 2.07891 -0.00045 0.00000 -0.00022 -0.00022 2.07869 R14 4.02887 0.00164 0.00000 -0.10162 -0.10094 3.92793 R15 2.06890 0.00126 0.00000 0.01530 0.01557 2.08447 R16 2.06441 0.00370 0.00000 0.01153 0.01173 2.07615 R17 2.66153 -0.04045 0.00000 -0.07771 -0.07773 2.58380 R18 2.05943 0.00656 0.00000 0.01091 0.01091 2.07034 R19 2.07671 0.00041 0.00000 0.00858 0.00858 2.08530 A1 2.06037 0.00065 0.00000 0.01750 0.01768 2.07806 A2 2.08898 0.00174 0.00000 0.00100 0.00104 2.09002 A3 2.12314 -0.00252 0.00000 -0.01576 -0.01623 2.10691 A4 2.05456 0.00132 0.00000 0.01643 0.01616 2.07072 A5 2.12801 -0.00337 0.00000 -0.02017 -0.02009 2.10791 A6 2.08688 0.00197 0.00000 0.00350 0.00362 2.09050 A7 2.11992 0.00001 0.00000 -0.01350 -0.01266 2.10726 A8 2.10024 -0.00053 0.00000 -0.00053 -0.00119 2.09906 A9 1.75901 -0.00094 0.00000 -0.03162 -0.03213 1.72689 A10 1.60115 -0.00241 0.00000 -0.06106 -0.06113 1.54002 A11 1.99305 0.00104 0.00000 0.01279 0.01262 2.00567 A12 1.99459 0.00047 0.00000 0.06935 0.06841 2.06300 A13 1.75772 0.00047 0.00000 -0.01938 -0.01976 1.73796 A14 1.46167 0.00073 0.00000 0.00009 0.00037 1.46204 A15 1.40913 0.00149 0.00000 -0.08267 -0.08251 1.32662 A16 2.10160 0.00172 0.00000 0.00517 0.00501 2.10661 A17 2.09735 -0.00060 0.00000 -0.00923 -0.00898 2.08838 A18 1.76120 -0.00110 0.00000 0.01056 0.00948 1.77068 A19 1.99828 0.00015 0.00000 0.00254 0.00255 2.00082 A20 1.58045 -0.00262 0.00000 0.01236 0.01260 1.59305 A21 1.75370 0.00089 0.00000 -0.01865 -0.01821 1.73549 A22 1.52215 0.00075 0.00000 -0.00111 -0.00083 1.52132 A23 1.90886 0.00246 0.00000 0.00495 0.00261 1.91147 A24 2.02544 -0.00076 0.00000 0.00900 0.00813 2.03357 A25 1.73157 0.00083 0.00000 -0.03543 -0.03572 1.69585 A26 1.98886 0.00379 0.00000 -0.01828 -0.01870 1.97016 A27 2.14766 -0.00457 0.00000 -0.00661 -0.00654 2.14112 A28 2.09492 0.00019 0.00000 0.01935 0.01988 2.11480 A29 1.92005 0.00269 0.00000 0.00497 0.00399 1.92404 A30 1.62006 -0.00181 0.00000 0.02589 0.02712 1.64718 A31 1.52609 0.00084 0.00000 0.05127 0.05255 1.57864 A32 2.10838 -0.00047 0.00000 -0.02027 -0.02104 2.08733 A33 2.14831 -0.00451 0.00000 -0.05832 -0.05913 2.08918 A34 1.94357 0.00446 0.00000 0.04855 0.04655 1.99012 D1 -0.01064 0.00014 0.00000 -0.00071 -0.00138 -0.01202 D2 -2.97400 0.00048 0.00000 0.00035 0.00011 -2.97389 D3 2.97383 -0.00061 0.00000 0.01943 0.01820 2.99203 D4 0.01047 -0.00027 0.00000 0.02049 0.01970 0.03016 D5 -2.64052 -0.00307 0.00000 0.02001 0.01953 -2.62099 D6 0.04384 0.00015 0.00000 0.01680 0.01661 0.06045 D7 1.94701 0.00026 0.00000 -0.00260 -0.00284 1.94417 D8 0.66072 -0.00220 0.00000 -0.00187 -0.00164 0.65908 D9 -2.93811 0.00102 0.00000 -0.00508 -0.00456 -2.94267 D10 -1.03494 0.00113 0.00000 -0.02448 -0.02401 -1.05895 D11 -0.64241 0.00104 0.00000 -0.04304 -0.04398 -0.68639 D12 2.91512 -0.00068 0.00000 -0.04248 -0.04345 2.87167 D13 1.00734 -0.00039 0.00000 0.00326 0.00259 1.00993 D14 1.45302 -0.00012 0.00000 -0.00687 -0.00794 1.44508 D15 2.68062 0.00146 0.00000 -0.04318 -0.04368 2.63694 D16 -0.04503 -0.00026 0.00000 -0.04262 -0.04315 -0.08818 D17 -1.95281 0.00003 0.00000 0.00311 0.00289 -1.94992 D18 -1.50713 0.00030 0.00000 -0.00701 -0.00764 -1.51477 D19 2.16469 -0.00160 0.00000 0.02123 0.01992 2.18461 D20 -1.36920 -0.00031 0.00000 0.01820 0.01674 -1.35246 D21 0.27335 0.00128 0.00000 0.05800 0.05852 0.33187 D22 -3.03441 0.00081 0.00000 -0.09355 -0.09347 -3.12787 D23 -0.86718 -0.00336 0.00000 -0.10020 -0.10035 -0.96754 D24 1.08447 0.00155 0.00000 -0.07477 -0.07515 1.00932 D25 -3.03149 -0.00262 0.00000 -0.08142 -0.08204 -3.11353 D26 0.89004 0.00214 0.00000 -0.04970 -0.04989 0.84015 D27 -1.27947 0.00269 0.00000 -0.04106 -0.04090 -1.32037 D28 3.06165 -0.00187 0.00000 -0.09076 -0.09093 2.97072 D29 -1.22460 0.00112 0.00000 -0.05921 -0.05941 -1.28401 D30 2.88908 0.00166 0.00000 -0.05057 -0.05042 2.83865 D31 0.94701 -0.00289 0.00000 -0.10027 -0.10045 0.84655 D32 3.05057 0.00143 0.00000 -0.06257 -0.06273 2.98784 D33 0.88106 0.00197 0.00000 -0.05393 -0.05374 0.82732 D34 -1.06101 -0.00258 0.00000 -0.10363 -0.10377 -1.16477 D35 -0.01019 0.00043 0.00000 0.09074 0.09107 0.08088 D36 1.84245 -0.00020 0.00000 0.11652 0.11702 1.95947 D37 -1.76253 -0.00041 0.00000 0.04954 0.05086 -1.71167 D38 0.45008 -0.00035 0.00000 0.06189 0.06037 0.51045 D39 2.30272 -0.00098 0.00000 0.08767 0.08631 2.38904 D40 -1.30226 -0.00118 0.00000 0.02068 0.02015 -1.28210 D41 1.72866 0.00103 0.00000 0.08980 0.08883 1.81749 D42 -2.70189 0.00040 0.00000 0.11557 0.11478 -2.58711 D43 -0.02368 0.00019 0.00000 0.04859 0.04862 0.02493 D44 -1.77374 -0.00017 0.00000 0.06766 0.06752 -1.70622 D45 0.07889 -0.00080 0.00000 0.09344 0.09347 0.17237 D46 2.75710 -0.00101 0.00000 0.02645 0.02731 2.78441 Item Value Threshold Converged? Maximum Force 0.040454 0.000450 NO RMS Force 0.004560 0.000300 NO Maximum Displacement 0.183022 0.001800 NO RMS Displacement 0.049095 0.001200 NO Predicted change in Energy=-4.540450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281790 -1.346870 -0.679887 2 1 0 -1.034043 -1.960295 -1.199927 3 6 0 -0.236253 -1.368151 0.710394 4 1 0 -0.964647 -1.991875 1.253289 5 6 0 0.555588 -0.468326 1.408393 6 1 0 1.560472 -0.192870 1.036829 7 6 0 0.492380 -0.447032 -1.401530 8 1 0 1.513759 -0.195075 -1.074384 9 1 0 0.402485 -0.315553 2.485297 10 1 0 0.309235 -0.312358 -2.477777 11 6 0 -0.286138 1.365644 0.663512 12 1 0 0.449675 1.894758 1.292281 13 1 0 -1.224319 1.150370 1.193136 14 6 0 -0.230170 1.372279 -0.702613 15 1 0 -1.158380 1.321894 -1.282420 16 1 0 0.590444 1.904396 -1.213631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101188 0.000000 3 C 1.391190 2.153237 0.000000 4 H 2.149301 2.454400 1.101964 0.000000 5 C 2.415359 3.399446 1.387047 2.157863 0.000000 6 H 2.769975 3.854657 2.171650 3.107974 1.106223 7 C 1.389178 2.158837 2.416524 3.399637 2.810714 8 H 2.169391 3.102106 2.761174 3.845653 2.675246 9 H 3.398564 4.283651 2.160145 2.489367 1.098409 10 H 2.156834 2.480523 3.402453 4.285371 3.897093 11 C 3.026958 3.885053 2.734652 3.475794 2.150999 12 H 3.864277 4.824308 3.384621 4.136150 2.368304 13 H 3.260794 3.929274 2.748137 3.153529 2.415487 14 C 2.719734 3.464042 3.083274 3.960119 2.908881 15 H 2.872934 3.285579 3.472458 4.177130 3.658284 16 H 3.408284 4.192253 3.885210 4.866716 3.536387 6 7 8 9 10 6 H 0.000000 7 C 2.674138 0.000000 8 H 2.111731 1.101691 0.000000 9 H 1.858506 3.890089 3.731056 0.000000 10 H 3.732603 1.099994 1.853144 4.963951 0.000000 11 C 2.445056 2.855921 2.948857 2.572845 3.610797 12 H 2.378511 3.569652 3.331783 2.512168 4.370860 13 H 3.095769 3.497290 3.801177 2.542656 4.238745 14 C 2.946481 2.078571 2.374048 3.662213 2.506026 15 H 3.881441 2.422456 3.079741 4.394681 2.500711 16 H 3.225530 2.360961 2.297755 4.318052 2.567322 11 12 13 14 15 11 C 0.000000 12 H 1.103055 0.000000 13 H 1.098649 1.834720 0.000000 14 C 1.367287 2.171353 2.152078 0.000000 15 H 2.132925 3.089190 2.482367 1.095577 0.000000 16 H 2.140634 2.509881 3.107160 1.103492 1.844567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106566 -0.904665 -0.299940 2 1 0 -1.601128 -1.538464 -1.052484 3 6 0 -1.385153 0.458130 -0.275698 4 1 0 -2.086662 0.867221 -1.020583 5 6 0 -0.642690 1.320280 0.517615 6 1 0 -0.319518 1.018525 1.531633 7 6 0 -0.101438 -1.437752 0.497149 8 1 0 0.069247 -1.057059 1.516787 9 1 0 -0.689132 2.404884 0.350347 10 1 0 0.232750 -2.472678 0.332120 11 6 0 1.310656 0.917248 -0.287866 12 1 0 1.702538 1.642088 0.445459 13 1 0 1.016334 1.386280 -1.236767 14 6 0 1.568752 -0.423267 -0.211187 15 1 0 1.641335 -1.013795 -1.131131 16 1 0 2.172869 -0.816844 0.624178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4312780 3.8221586 2.4536626 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 142.2022829441 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998202 0.002901 -0.002868 -0.059809 Ang= 6.87 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) = 0.113345571779 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.004264757 -0.001101137 -0.003636039 2 1 -0.000923508 0.001085303 0.000215062 3 6 0.000108302 0.002978816 0.003624446 4 1 -0.000474846 0.000914311 0.000192922 5 6 -0.000168234 0.001813223 -0.002456586 6 1 -0.005145116 0.001648393 0.000493472 7 6 -0.004050118 0.002033590 -0.000830655 8 1 -0.000807805 0.000747494 0.000606627 9 1 0.000881014 -0.001835150 0.000285647 10 1 0.000692991 -0.001356614 -0.000185862 11 6 0.004643624 -0.007729222 0.028259092 12 1 0.000768770 0.000638643 -0.004187411 13 1 -0.002966904 0.000875098 -0.001444787 14 6 0.006393527 0.002087076 -0.018629258 15 1 -0.002916015 -0.003825530 -0.002758767 16 1 -0.000300439 0.001025708 0.000452097 ------------------------------------------------------------------- Cartesian Forces: Max 0.028259092 RMS 0.005515959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020089653 RMS 0.002382241 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13987 -0.00459 0.00599 0.00844 0.00974 Eigenvalues --- 0.01070 0.01259 0.01388 0.01533 0.01747 Eigenvalues --- 0.01876 0.01917 0.02071 0.02578 0.02760 Eigenvalues --- 0.03281 0.03951 0.04541 0.04950 0.05189 Eigenvalues --- 0.05338 0.05842 0.06638 0.07271 0.09449 Eigenvalues --- 0.11978 0.12478 0.13642 0.21767 0.25059 Eigenvalues --- 0.28844 0.34847 0.34883 0.35552 0.36330 Eigenvalues --- 0.37327 0.43153 0.49994 0.61110 0.67629 Eigenvalues --- 1.12680 1.41112 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D42 1 0.60814 0.41788 -0.23890 0.19450 -0.16363 D8 A24 R10 D11 A12 1 -0.16324 -0.15402 0.15037 0.13824 -0.13305 RFO step: Lambda0=4.334306580D-04 Lambda=-4.78197469D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05709236 RMS(Int)= 0.00298639 Iteration 2 RMS(Cart)= 0.00285634 RMS(Int)= 0.00096460 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00096458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 -0.00008 0.00000 0.00121 0.00121 2.08215 R2 2.62897 0.00465 0.00000 0.01055 0.01117 2.64014 R3 2.62517 -0.00112 0.00000 -0.01868 -0.01839 2.60677 R4 2.08241 -0.00011 0.00000 -0.00138 -0.00138 2.08103 R5 2.62114 -0.00194 0.00000 -0.00778 -0.00743 2.61371 R6 2.09046 -0.00271 0.00000 -0.00744 -0.00766 2.08280 R7 2.07569 -0.00010 0.00000 0.00371 0.00371 2.07941 R8 4.06480 -0.00342 0.00000 -0.05233 -0.05449 4.01031 R9 4.56461 0.00039 0.00000 0.06396 0.06402 4.62863 R10 4.62049 -0.00304 0.00000 0.01068 0.01128 4.63177 R11 4.49473 -0.00033 0.00000 0.12424 0.12430 4.61904 R12 2.08189 -0.00040 0.00000 -0.00379 -0.00379 2.07810 R13 2.07869 -0.00010 0.00000 -0.00224 -0.00224 2.07645 R14 3.92793 -0.00315 0.00000 0.10148 0.10166 4.02959 R15 2.08447 -0.00116 0.00000 -0.01685 -0.01657 2.06790 R16 2.07615 0.00088 0.00000 -0.01713 -0.01584 2.06031 R17 2.58380 0.02009 0.00000 0.03851 0.03794 2.62173 R18 2.07034 0.00411 0.00000 -0.01496 -0.01496 2.05538 R19 2.08530 0.00006 0.00000 -0.00708 -0.00708 2.07821 A1 2.07806 -0.00066 0.00000 -0.01001 -0.00982 2.06824 A2 2.09002 -0.00075 0.00000 -0.00076 -0.00062 2.08940 A3 2.10691 0.00141 0.00000 0.00959 0.00915 2.11607 A4 2.07072 -0.00024 0.00000 -0.00107 -0.00103 2.06969 A5 2.10791 0.00160 0.00000 0.00437 0.00395 2.11187 A6 2.09050 -0.00123 0.00000 -0.00118 -0.00094 2.08956 A7 2.10726 0.00005 0.00000 0.03076 0.03143 2.13869 A8 2.09906 0.00040 0.00000 -0.01515 -0.01492 2.08413 A9 1.72689 -0.00049 0.00000 -0.02561 -0.02775 1.69914 A10 1.54002 -0.00094 0.00000 -0.07942 -0.07864 1.46137 A11 2.00567 -0.00059 0.00000 -0.01384 -0.01456 1.99111 A12 2.06300 0.00095 0.00000 0.03112 0.02921 2.09221 A13 1.73796 0.00014 0.00000 -0.00860 -0.00925 1.72871 A14 1.46204 0.00052 0.00000 0.04291 0.04377 1.50580 A15 1.32662 0.00055 0.00000 -0.03798 -0.03892 1.28770 A16 2.10661 -0.00061 0.00000 0.01385 0.01245 2.11906 A17 2.08838 0.00042 0.00000 -0.00079 -0.00045 2.08793 A18 1.77068 -0.00042 0.00000 -0.02352 -0.02477 1.74591 A19 2.00082 0.00011 0.00000 0.00583 0.00598 2.00680 A20 1.59305 -0.00024 0.00000 -0.04882 -0.04834 1.54472 A21 1.73549 0.00082 0.00000 0.03032 0.03109 1.76659 A22 1.52132 0.00197 0.00000 0.04501 0.04587 1.56719 A23 1.91147 -0.00134 0.00000 -0.02231 -0.02564 1.88583 A24 2.03357 0.00138 0.00000 0.06954 0.06842 2.10198 A25 1.69585 -0.00073 0.00000 -0.05037 -0.05225 1.64361 A26 1.97016 0.00278 0.00000 0.07947 0.07704 2.04721 A27 2.14112 -0.00137 0.00000 -0.05462 -0.05468 2.08644 A28 2.11480 -0.00194 0.00000 -0.04802 -0.04902 2.06578 A29 1.92404 -0.00079 0.00000 0.00930 0.00654 1.93058 A30 1.64718 -0.00116 0.00000 -0.09175 -0.08905 1.55813 A31 1.57864 0.00095 0.00000 0.00958 0.01076 1.58940 A32 2.08733 0.00027 0.00000 0.05937 0.05851 2.14584 A33 2.08918 0.00020 0.00000 0.00843 0.00814 2.09732 A34 1.99012 0.00006 0.00000 -0.03657 -0.03784 1.95228 D1 -0.01202 0.00034 0.00000 0.02025 0.01994 0.00791 D2 -2.97389 -0.00035 0.00000 0.00695 0.00699 -2.96690 D3 2.99203 0.00026 0.00000 0.01031 0.00952 3.00155 D4 0.03016 -0.00044 0.00000 -0.00300 -0.00343 0.02673 D5 -2.62099 -0.00103 0.00000 -0.04976 -0.05033 -2.67132 D6 0.06045 -0.00119 0.00000 -0.00141 -0.00137 0.05907 D7 1.94417 -0.00030 0.00000 0.01956 0.01980 1.96396 D8 0.65908 -0.00095 0.00000 -0.03903 -0.03908 0.61999 D9 -2.94267 -0.00111 0.00000 0.00932 0.00988 -2.93279 D10 -1.05895 -0.00023 0.00000 0.03029 0.03105 -1.02790 D11 -0.68639 0.00097 0.00000 0.03403 0.03392 -0.65248 D12 2.87167 0.00150 0.00000 0.03235 0.03198 2.90365 D13 1.00993 0.00152 0.00000 0.06467 0.06530 1.07523 D14 1.44508 0.00150 0.00000 0.02786 0.02515 1.47022 D15 2.63694 0.00017 0.00000 0.02056 0.02082 2.65777 D16 -0.08818 0.00069 0.00000 0.01888 0.01889 -0.06929 D17 -1.94992 0.00072 0.00000 0.05119 0.05221 -1.89771 D18 -1.51477 0.00070 0.00000 0.01439 0.01205 -1.50272 D19 2.18461 -0.00086 0.00000 -0.00584 -0.00650 2.17811 D20 -1.35246 -0.00114 0.00000 -0.00526 -0.00547 -1.35793 D21 0.33187 -0.00034 0.00000 0.05670 0.05660 0.38847 D22 -3.12787 0.00164 0.00000 -0.07074 -0.06959 3.08572 D23 -0.96754 0.00071 0.00000 -0.11575 -0.11526 -1.08280 D24 1.00932 0.00132 0.00000 -0.04442 -0.04353 0.96579 D25 -3.11353 0.00039 0.00000 -0.08943 -0.08920 3.08045 D26 0.84015 -0.00124 0.00000 -0.10401 -0.10360 0.73655 D27 -1.32037 -0.00070 0.00000 -0.12816 -0.12814 -1.44851 D28 2.97072 -0.00079 0.00000 -0.08835 -0.08818 2.88254 D29 -1.28401 -0.00048 0.00000 -0.10245 -0.10279 -1.38681 D30 2.83865 0.00005 0.00000 -0.12659 -0.12733 2.71132 D31 0.84655 -0.00004 0.00000 -0.08678 -0.08737 0.75919 D32 2.98784 -0.00063 0.00000 -0.10202 -0.10180 2.88605 D33 0.82732 -0.00010 0.00000 -0.12617 -0.12634 0.70099 D34 -1.16477 -0.00019 0.00000 -0.08636 -0.08637 -1.25114 D35 0.08088 0.00026 0.00000 0.12154 0.12193 0.20281 D36 1.95947 -0.00163 0.00000 0.04420 0.04382 2.00329 D37 -1.71167 -0.00051 0.00000 0.09901 0.09964 -1.61203 D38 0.51045 0.00009 0.00000 0.09904 0.09862 0.60907 D39 2.38904 -0.00180 0.00000 0.02170 0.02051 2.40954 D40 -1.28210 -0.00068 0.00000 0.07651 0.07633 -1.20577 D41 1.81749 0.00119 0.00000 0.13768 0.13747 1.95496 D42 -2.58711 -0.00070 0.00000 0.06034 0.05935 -2.52776 D43 0.02493 0.00042 0.00000 0.11515 0.11518 0.14011 D44 -1.70622 0.00007 0.00000 0.07964 0.08014 -1.62608 D45 0.17237 -0.00182 0.00000 0.00230 0.00203 0.17439 D46 2.78441 -0.00070 0.00000 0.05710 0.05785 2.84226 Item Value Threshold Converged? Maximum Force 0.020090 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.204834 0.001800 NO RMS Displacement 0.057625 0.001200 NO Predicted change in Energy=-2.172737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294395 -1.342496 -0.679381 2 1 0 -1.077545 -1.944825 -1.167129 3 6 0 -0.226512 -1.341233 0.716070 4 1 0 -0.952735 -1.947788 1.279462 5 6 0 0.593642 -0.453497 1.388589 6 1 0 1.588024 -0.163315 1.012053 7 6 0 0.475594 -0.481878 -1.433913 8 1 0 1.495326 -0.206935 -1.127553 9 1 0 0.466099 -0.315058 2.472744 10 1 0 0.264920 -0.362317 -2.505690 11 6 0 -0.329234 1.334098 0.713030 12 1 0 0.349215 1.917673 1.342797 13 1 0 -1.302231 1.075903 1.131715 14 6 0 -0.199468 1.389840 -0.667124 15 1 0 -1.049987 1.344509 -1.343558 16 1 0 0.657588 1.908255 -1.121148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101826 0.000000 3 C 1.397101 2.152909 0.000000 4 H 2.153336 2.449774 1.101236 0.000000 5 C 2.419799 3.398326 1.383116 2.153159 0.000000 6 H 2.791938 3.876579 2.183492 3.116297 1.102171 7 C 1.379445 2.150262 2.419478 3.398739 2.825113 8 H 2.166439 3.105074 2.765918 3.849324 2.684176 9 H 3.401451 4.276406 2.149104 2.470388 1.100374 10 H 2.146856 2.469471 3.402869 4.280628 3.909192 11 C 3.017313 3.853090 2.677304 3.388271 2.122164 12 H 3.890005 4.822267 3.368192 4.079323 2.384175 13 H 3.185036 3.802626 2.678148 3.047406 2.449364 14 C 2.734012 3.484395 3.061489 3.936543 2.872781 15 H 2.869155 3.294177 3.483301 4.210572 3.660461 16 H 3.415965 4.225994 3.836167 4.819247 3.446846 6 7 8 9 10 6 H 0.000000 7 C 2.705870 0.000000 8 H 2.142058 1.099683 0.000000 9 H 1.848069 3.910229 3.746083 0.000000 10 H 3.763605 1.098810 1.853996 4.982721 0.000000 11 C 2.451028 2.924873 3.015220 2.539461 3.686597 12 H 2.444289 3.672048 3.454007 2.505101 4.473959 13 H 3.146991 3.488523 3.817891 2.619183 4.213686 14 C 2.902938 2.132369 2.373607 3.634340 2.581866 15 H 3.844676 2.381438 2.988687 4.429090 2.448016 16 H 3.115712 2.417370 2.275055 4.230349 2.688241 11 12 13 14 15 11 C 0.000000 12 H 1.094285 0.000000 13 H 1.090269 1.865585 0.000000 14 C 1.387362 2.149289 2.133183 0.000000 15 H 2.179254 3.082659 2.502550 1.087659 0.000000 16 H 2.160482 2.483185 3.099854 1.099744 1.811930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255899 -0.675242 -0.317723 2 1 0 -1.850402 -1.167563 -1.103984 3 6 0 -1.241523 0.720921 -0.268573 4 1 0 -1.830469 1.280406 -1.012104 5 6 0 -0.360382 1.395646 0.556864 6 1 0 -0.090191 1.029788 1.560818 7 6 0 -0.415592 -1.427777 0.476280 8 1 0 -0.154094 -1.110340 1.496160 9 1 0 -0.208862 2.476534 0.417052 10 1 0 -0.303557 -2.503457 0.281998 11 6 0 1.434951 0.689826 -0.327542 12 1 0 2.013846 1.322910 0.351829 13 1 0 1.196824 1.097799 -1.310160 14 6 0 1.474525 -0.688924 -0.178361 15 1 0 1.436086 -1.376371 -1.020347 16 1 0 1.974342 -1.136400 0.693066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3675052 3.8538562 2.4608218 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 142.1705010026 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995355 -0.004026 0.000685 0.096190 Ang= -11.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113572062189 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.000246042 -0.003857737 0.002049493 2 1 -0.000802273 0.000757767 0.000213117 3 6 0.002133759 -0.000652465 -0.001616051 4 1 -0.000900632 0.000808289 0.000106107 5 6 -0.002961983 0.002697620 0.003705083 6 1 -0.003828421 0.001571814 -0.002207046 7 6 -0.000051810 0.003067620 -0.001561064 8 1 0.000148460 0.000561085 0.000588713 9 1 0.001082833 -0.001621048 0.000373718 10 1 0.000797276 -0.000012288 -0.000458740 11 6 0.005189318 -0.003072509 -0.013809411 12 1 0.002152681 0.000149759 0.003292371 13 1 -0.004766926 -0.000214585 0.005210325 14 6 0.008208143 0.002228633 0.002964249 15 1 -0.009356096 -0.003941619 -0.000939279 16 1 0.002709628 0.001529666 0.002088413 ------------------------------------------------------------------- Cartesian Forces: Max 0.013809411 RMS 0.003506472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008064643 RMS 0.001543825 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14019 -0.00121 0.00622 0.00822 0.00965 Eigenvalues --- 0.01074 0.01268 0.01377 0.01566 0.01729 Eigenvalues --- 0.01881 0.01910 0.02243 0.02591 0.02763 Eigenvalues --- 0.03405 0.04391 0.04575 0.04960 0.05212 Eigenvalues --- 0.05354 0.05879 0.06953 0.07293 0.09471 Eigenvalues --- 0.12002 0.12484 0.13656 0.21914 0.25106 Eigenvalues --- 0.28601 0.34848 0.34882 0.35556 0.36323 Eigenvalues --- 0.37327 0.43529 0.50322 0.61208 0.67589 Eigenvalues --- 1.12698 1.41154 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.61094 0.41413 -0.24024 0.19535 -0.16644 D42 A24 R10 D11 D5 1 -0.16230 -0.15479 0.14883 0.13997 -0.13556 RFO step: Lambda0=2.780714354D-06 Lambda=-2.35677176D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.07865813 RMS(Int)= 0.00465854 Iteration 2 RMS(Cart)= 0.00478796 RMS(Int)= 0.00156112 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00156110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00006 0.00000 -0.00038 -0.00038 2.08177 R2 2.64014 -0.00057 0.00000 -0.00044 0.00023 2.64036 R3 2.60677 0.00316 0.00000 0.00474 0.00455 2.61132 R4 2.08103 0.00020 0.00000 0.00065 0.00065 2.08168 R5 2.61371 -0.00035 0.00000 -0.00360 -0.00272 2.61099 R6 2.08280 -0.00002 0.00000 0.00220 0.00300 2.08580 R7 2.07941 0.00004 0.00000 -0.00197 -0.00197 2.07743 R8 4.01031 -0.00015 0.00000 0.01740 0.01295 4.02326 R9 4.62863 0.00005 0.00000 -0.07508 -0.07409 4.55454 R10 4.63177 -0.00248 0.00000 -0.08333 -0.08420 4.54757 R11 4.61904 -0.00112 0.00000 -0.19085 -0.18936 4.42968 R12 2.07810 0.00044 0.00000 0.00190 0.00190 2.08000 R13 2.07645 0.00029 0.00000 0.00078 0.00078 2.07723 R14 4.02959 -0.00121 0.00000 -0.03095 -0.03036 3.99923 R15 2.06790 0.00331 0.00000 0.00688 0.00760 2.07550 R16 2.06031 0.00607 0.00000 -0.00156 0.00004 2.06035 R17 2.62173 -0.00422 0.00000 -0.00892 -0.00956 2.61218 R18 2.05538 0.00806 0.00000 0.00379 0.00379 2.05916 R19 2.07821 0.00197 0.00000 0.00254 0.00254 2.08075 A1 2.06824 -0.00015 0.00000 -0.00143 -0.00066 2.06758 A2 2.08940 0.00013 0.00000 -0.00207 -0.00126 2.08814 A3 2.11607 -0.00007 0.00000 0.00213 0.00035 2.11642 A4 2.06969 0.00004 0.00000 -0.00280 -0.00272 2.06697 A5 2.11187 0.00016 0.00000 0.00343 0.00272 2.11458 A6 2.08956 -0.00024 0.00000 -0.00111 -0.00065 2.08891 A7 2.13869 -0.00230 0.00000 -0.01353 -0.01242 2.12627 A8 2.08413 0.00035 0.00000 0.00755 0.00717 2.09130 A9 1.69914 0.00019 0.00000 0.02926 0.02634 1.72548 A10 1.46137 0.00061 0.00000 0.08662 0.08726 1.54863 A11 1.99111 0.00169 0.00000 0.00484 0.00446 1.99557 A12 2.09221 0.00020 0.00000 -0.05008 -0.05362 2.03859 A13 1.72871 0.00177 0.00000 0.02753 0.02678 1.75550 A14 1.50580 0.00000 0.00000 -0.03597 -0.03469 1.47111 A15 1.28770 0.00055 0.00000 0.08890 0.08782 1.37552 A16 2.11906 -0.00001 0.00000 0.00044 0.00002 2.11908 A17 2.08793 0.00018 0.00000 0.00103 0.00185 2.08978 A18 1.74591 0.00003 0.00000 -0.00556 -0.00794 1.73797 A19 2.00680 -0.00012 0.00000 -0.00433 -0.00448 2.00232 A20 1.54472 -0.00062 0.00000 0.01227 0.01240 1.55712 A21 1.76659 0.00041 0.00000 0.00091 0.00253 1.76912 A22 1.56719 -0.00068 0.00000 -0.00378 -0.00281 1.56438 A23 1.88583 0.00134 0.00000 0.03958 0.03373 1.91956 A24 2.10198 -0.00132 0.00000 -0.04309 -0.04619 2.05579 A25 1.64361 0.00022 0.00000 0.08080 0.07822 1.72183 A26 2.04721 -0.00287 0.00000 -0.02262 -0.02309 2.02412 A27 2.08644 0.00014 0.00000 0.00402 0.00464 2.09109 A28 2.06578 0.00288 0.00000 0.02238 0.02280 2.08857 A29 1.93058 0.00024 0.00000 -0.00720 -0.01324 1.91734 A30 1.55813 0.00064 0.00000 0.03292 0.03651 1.59464 A31 1.58940 0.00024 0.00000 -0.01034 -0.00849 1.58091 A32 2.14584 -0.00245 0.00000 -0.02044 -0.02044 2.12540 A33 2.09732 -0.00082 0.00000 -0.00298 -0.00224 2.09508 A34 1.95228 0.00306 0.00000 0.01877 0.01844 1.97072 D1 0.00791 0.00023 0.00000 -0.01135 -0.01178 -0.00386 D2 -2.96690 0.00056 0.00000 -0.00795 -0.00729 -2.97419 D3 3.00155 -0.00047 0.00000 -0.02207 -0.02364 2.97791 D4 0.02673 -0.00014 0.00000 -0.01867 -0.01915 0.00758 D5 -2.67132 -0.00069 0.00000 -0.02289 -0.02357 -2.69490 D6 0.05907 -0.00056 0.00000 -0.03195 -0.03190 0.02718 D7 1.96396 0.00002 0.00000 -0.03415 -0.03339 1.93057 D8 0.61999 0.00004 0.00000 -0.01210 -0.01163 0.60837 D9 -2.93279 0.00017 0.00000 -0.02116 -0.01995 -2.95275 D10 -1.02790 0.00076 0.00000 -0.02336 -0.02145 -1.04935 D11 -0.65248 0.00056 0.00000 0.01556 0.01467 -0.63781 D12 2.90365 0.00091 0.00000 0.01752 0.01578 2.91943 D13 1.07523 -0.00141 0.00000 -0.03521 -0.03510 1.04014 D14 1.47022 0.00061 0.00000 0.01017 0.00620 1.47643 D15 2.65777 0.00087 0.00000 0.01915 0.01940 2.67717 D16 -0.06929 0.00122 0.00000 0.02111 0.02051 -0.04878 D17 -1.89771 -0.00110 0.00000 -0.03162 -0.03036 -1.92807 D18 -1.50272 0.00092 0.00000 0.01377 0.01094 -1.49178 D19 2.17811 0.00029 0.00000 -0.02780 -0.03040 2.14771 D20 -1.35793 -0.00026 0.00000 -0.02878 -0.03060 -1.38853 D21 0.38847 0.00097 0.00000 -0.09945 -0.09987 0.28860 D22 3.08572 0.00018 0.00000 0.14421 0.14403 -3.05344 D23 -1.08280 0.00034 0.00000 0.15472 0.15482 -0.92798 D24 0.96579 -0.00068 0.00000 0.12172 0.12134 1.08713 D25 3.08045 -0.00052 0.00000 0.13222 0.13213 -3.07060 D26 0.73655 -0.00049 0.00000 0.14743 0.14655 0.88310 D27 -1.44851 0.00185 0.00000 0.15679 0.15594 -1.29257 D28 2.88254 -0.00122 0.00000 0.13747 0.13695 3.01949 D29 -1.38681 -0.00037 0.00000 0.14506 0.14483 -1.24198 D30 2.71132 0.00198 0.00000 0.15442 0.15422 2.86554 D31 0.75919 -0.00110 0.00000 0.13510 0.13522 0.89441 D32 2.88605 -0.00015 0.00000 0.14688 0.14660 3.03265 D33 0.70099 0.00220 0.00000 0.15625 0.15599 0.85698 D34 -1.25114 -0.00088 0.00000 0.13692 0.13700 -1.11415 D35 0.20281 -0.00031 0.00000 -0.17550 -0.17547 0.02734 D36 2.00329 -0.00061 0.00000 -0.14888 -0.14885 1.85444 D37 -1.61203 -0.00034 0.00000 -0.15576 -0.15452 -1.76655 D38 0.60907 -0.00056 0.00000 -0.13172 -0.13321 0.47586 D39 2.40954 -0.00086 0.00000 -0.10510 -0.10659 2.30296 D40 -1.20577 -0.00060 0.00000 -0.11198 -0.11226 -1.31803 D41 1.95496 -0.00023 0.00000 -0.15322 -0.15499 1.79997 D42 -2.52776 -0.00053 0.00000 -0.12660 -0.12836 -2.65611 D43 0.14011 -0.00026 0.00000 -0.13348 -0.13403 0.00608 D44 -1.62608 -0.00057 0.00000 -0.14949 -0.14964 -1.77572 D45 0.17439 -0.00087 0.00000 -0.12287 -0.12302 0.05138 D46 2.84226 -0.00060 0.00000 -0.12975 -0.12869 2.71358 Item Value Threshold Converged? Maximum Force 0.008065 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.294215 0.001800 NO RMS Displacement 0.077974 0.001200 NO Predicted change in Energy=-1.679138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269455 -1.342178 -0.694527 2 1 0 -1.032429 -1.943991 -1.213443 3 6 0 -0.249882 -1.352630 0.702518 4 1 0 -1.000703 -1.959545 1.232989 5 6 0 0.546558 -0.475072 1.412868 6 1 0 1.549227 -0.180868 1.057364 7 6 0 0.512820 -0.460754 -1.416091 8 1 0 1.513246 -0.163164 -1.066662 9 1 0 0.395820 -0.353433 2.495000 10 1 0 0.351032 -0.347640 -2.497444 11 6 0 -0.265317 1.358069 0.696506 12 1 0 0.504907 1.908573 1.253259 13 1 0 -1.199801 1.175630 1.227721 14 6 0 -0.255320 1.370975 -0.685702 15 1 0 -1.168790 1.249832 -1.267302 16 1 0 0.526385 1.927132 -1.226092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101627 0.000000 3 C 1.397221 2.152439 0.000000 4 H 2.152018 2.446687 1.101580 0.000000 5 C 2.420509 3.398298 1.381674 2.151752 0.000000 6 H 2.779454 3.863950 2.176174 3.113949 1.103758 7 C 1.381852 2.151476 2.421912 3.399228 2.829196 8 H 2.169466 3.110201 2.766486 3.851665 2.679522 9 H 3.404892 4.280458 2.151353 2.474378 1.099331 10 H 2.150493 2.472035 3.407471 4.282704 3.917270 11 C 3.037486 3.891011 2.710750 3.440228 2.129018 12 H 3.867931 4.825999 3.392414 4.150856 2.389345 13 H 3.301505 3.964761 2.751415 3.141495 2.410158 14 C 2.713204 3.445491 3.056994 3.915269 2.907729 15 H 2.802747 3.197186 3.390780 4.071831 3.619533 16 H 3.406510 4.173207 3.883164 4.846167 3.568626 6 7 8 9 10 6 H 0.000000 7 C 2.696379 0.000000 8 H 2.124404 1.100688 0.000000 9 H 1.851195 3.914313 3.737684 0.000000 10 H 3.755016 1.099224 1.852542 4.992648 0.000000 11 C 2.406473 2.894249 2.930221 2.569226 3.672961 12 H 2.344086 3.569202 3.269690 2.582730 4.379720 13 H 3.070221 3.549727 3.796997 2.547555 4.313037 14 C 2.950065 2.116303 2.372033 3.676198 2.569769 15 H 3.852089 2.403342 3.038114 4.378742 2.524882 16 H 3.271702 2.395472 2.317035 4.366297 2.611834 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 1.090291 1.855771 0.000000 14 C 1.382304 2.150936 2.142753 0.000000 15 H 2.164375 3.096518 2.496319 1.089662 0.000000 16 H 2.155691 2.479513 3.092842 1.101088 1.825939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193664 -0.790062 -0.292525 2 1 0 -1.743885 -1.358852 -1.058890 3 6 0 -1.308003 0.602461 -0.286718 4 1 0 -1.941330 1.079843 -1.051232 5 6 0 -0.497525 1.382929 0.515165 6 1 0 -0.192745 1.058969 1.525334 7 6 0 -0.272909 -1.437331 0.509204 8 1 0 -0.017007 -1.058101 1.510310 9 1 0 -0.454254 2.469762 0.355635 10 1 0 -0.077498 -2.508649 0.359587 11 6 0 1.395603 0.797761 -0.263529 12 1 0 1.891748 1.400532 0.508986 13 1 0 1.188218 1.305836 -1.205646 14 6 0 1.510848 -0.579528 -0.239880 15 1 0 1.446812 -1.176413 -1.149270 16 1 0 2.093838 -1.070305 0.554887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739433 3.8508692 2.4506903 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 142.1525169188 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999102 0.001872 -0.000598 -0.042334 Ang= 4.86 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) = 0.112094306711 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.001113283 -0.001552468 0.000442984 2 1 -0.000517852 0.000393265 0.000048975 3 6 0.000696139 0.000113366 -0.000947437 4 1 -0.000573175 0.000458522 0.000078309 5 6 0.000902342 0.001508123 0.000961536 6 1 -0.003240819 0.000426518 -0.000796462 7 6 -0.000602522 0.000846454 -0.000693636 8 1 -0.000308821 0.000192804 0.000480696 9 1 0.000398736 -0.000691047 0.000182293 10 1 0.000274359 0.000038204 -0.000047693 11 6 0.004261121 -0.001114508 -0.003998629 12 1 0.000768066 0.000414046 0.000966676 13 1 -0.005044403 -0.000777714 0.003869474 14 6 0.007118844 0.002721068 -0.000733398 15 1 -0.007237977 -0.003048158 -0.000981897 16 1 0.001992680 0.000071523 0.001168210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237977 RMS 0.002183883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006930604 RMS 0.001054487 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 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 --- -0.14508 0.00121 0.00526 0.00562 0.00925 Eigenvalues --- 0.01041 0.01269 0.01372 0.01620 0.01741 Eigenvalues --- 0.01883 0.01934 0.02383 0.02618 0.02865 Eigenvalues --- 0.03403 0.04435 0.04563 0.04957 0.05132 Eigenvalues --- 0.05234 0.05844 0.07140 0.07333 0.09490 Eigenvalues --- 0.11995 0.12480 0.13673 0.22030 0.25122 Eigenvalues --- 0.28979 0.34848 0.34891 0.35559 0.36338 Eigenvalues --- 0.37328 0.44321 0.51189 0.61240 0.67741 Eigenvalues --- 1.12897 1.41204 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D42 1 -0.60897 -0.42045 0.24175 -0.20243 0.15947 A24 R10 D8 D11 A12 1 0.15625 -0.15466 0.15387 -0.13372 0.13040 RFO step: Lambda0=6.243528830D-06 Lambda=-1.05720011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950668 RMS(Int)= 0.00079618 Iteration 2 RMS(Cart)= 0.00057744 RMS(Int)= 0.00030335 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08177 0.00012 0.00000 0.00129 0.00129 2.08306 R2 2.64036 -0.00009 0.00000 0.00244 0.00256 2.64292 R3 2.61132 0.00051 0.00000 -0.00612 -0.00612 2.60520 R4 2.08168 0.00018 0.00000 0.00052 0.00052 2.08221 R5 2.61099 0.00007 0.00000 0.00361 0.00374 2.61472 R6 2.08580 -0.00130 0.00000 -0.00973 -0.00994 2.07586 R7 2.07743 0.00005 0.00000 0.00054 0.00054 2.07798 R8 4.02326 -0.00044 0.00000 -0.08442 -0.08447 3.93880 R9 4.55454 0.00102 0.00000 0.01393 0.01326 4.56780 R10 4.54757 -0.00175 0.00000 -0.11632 -0.11659 4.43099 R11 4.42968 -0.00034 0.00000 -0.05060 -0.04991 4.37977 R12 2.08000 -0.00008 0.00000 -0.00225 -0.00225 2.07775 R13 2.07723 0.00001 0.00000 -0.00250 -0.00250 2.07473 R14 3.99923 -0.00088 0.00000 0.07868 0.07876 4.07799 R15 2.07550 0.00116 0.00000 0.01231 0.01230 2.08780 R16 2.06035 0.00535 0.00000 0.00614 0.00672 2.06707 R17 2.61218 0.00041 0.00000 -0.00446 -0.00457 2.60760 R18 2.05916 0.00693 0.00000 0.00170 0.00170 2.06086 R19 2.08075 0.00088 0.00000 -0.00301 -0.00301 2.07775 A1 2.06758 -0.00011 0.00000 -0.00560 -0.00586 2.06172 A2 2.08814 0.00002 0.00000 0.00102 0.00070 2.08884 A3 2.11642 0.00005 0.00000 -0.00051 -0.00050 2.11591 A4 2.06697 -0.00005 0.00000 -0.00018 -0.00041 2.06656 A5 2.11458 0.00036 0.00000 0.00029 0.00058 2.11517 A6 2.08891 -0.00031 0.00000 -0.00261 -0.00279 2.08611 A7 2.12627 -0.00118 0.00000 -0.01713 -0.01670 2.10957 A8 2.09130 0.00024 0.00000 -0.00505 -0.00556 2.08574 A9 1.72548 0.00001 0.00000 0.01679 0.01689 1.74237 A10 1.54863 0.00001 0.00000 0.02465 0.02483 1.57346 A11 1.99557 0.00080 0.00000 0.01245 0.01224 2.00781 A12 2.03859 0.00079 0.00000 -0.02058 -0.02114 2.01745 A13 1.75550 0.00070 0.00000 0.02690 0.02675 1.78225 A14 1.47111 -0.00031 0.00000 0.02034 0.02065 1.49177 A15 1.37552 0.00042 0.00000 -0.00182 -0.00232 1.37320 A16 2.11908 -0.00013 0.00000 -0.00122 -0.00164 2.11744 A17 2.08978 0.00012 0.00000 0.00670 0.00668 2.09646 A18 1.73797 0.00008 0.00000 -0.01229 -0.01213 1.72584 A19 2.00232 0.00008 0.00000 0.00555 0.00554 2.00786 A20 1.55712 -0.00038 0.00000 -0.02501 -0.02506 1.53206 A21 1.76912 0.00011 0.00000 0.00948 0.00936 1.77848 A22 1.56438 0.00003 0.00000 0.00972 0.00939 1.57377 A23 1.91956 0.00004 0.00000 -0.00558 -0.00575 1.91380 A24 2.05579 -0.00070 0.00000 0.05752 0.05762 2.11341 A25 1.72183 -0.00032 0.00000 -0.02467 -0.02501 1.69682 A26 2.02412 -0.00089 0.00000 -0.06125 -0.06165 1.96247 A27 2.09109 0.00001 0.00000 0.01785 0.01769 2.10878 A28 2.08857 0.00102 0.00000 0.01750 0.01673 2.10531 A29 1.91734 0.00027 0.00000 0.00730 0.00693 1.92426 A30 1.59464 0.00008 0.00000 -0.03417 -0.03461 1.56002 A31 1.58091 -0.00003 0.00000 -0.03722 -0.03707 1.54384 A32 2.12540 -0.00151 0.00000 -0.03994 -0.04052 2.08488 A33 2.09508 -0.00036 0.00000 0.01027 0.00997 2.10505 A34 1.97072 0.00189 0.00000 0.06243 0.06111 2.03183 D1 -0.00386 0.00029 0.00000 0.01381 0.01366 0.00980 D2 -2.97419 0.00030 0.00000 0.03079 0.03065 -2.94354 D3 2.97791 -0.00001 0.00000 -0.02258 -0.02262 2.95529 D4 0.00758 0.00001 0.00000 -0.00561 -0.00564 0.00194 D5 -2.69490 -0.00040 0.00000 -0.04079 -0.04081 -2.73571 D6 0.02718 -0.00020 0.00000 -0.00884 -0.00890 0.01828 D7 1.93057 0.00003 0.00000 -0.00298 -0.00314 1.92744 D8 0.60837 -0.00008 0.00000 -0.00338 -0.00338 0.60499 D9 -2.95275 0.00011 0.00000 0.02857 0.02853 -2.92421 D10 -1.04935 0.00035 0.00000 0.03443 0.03430 -1.01505 D11 -0.63781 0.00039 0.00000 0.04497 0.04522 -0.59259 D12 2.91943 0.00059 0.00000 0.06960 0.06945 2.98888 D13 1.04014 -0.00035 0.00000 0.02804 0.02806 1.06820 D14 1.47643 0.00096 0.00000 0.03127 0.03098 1.50741 D15 2.67717 0.00038 0.00000 0.06192 0.06216 2.73933 D16 -0.04878 0.00058 0.00000 0.08655 0.08639 0.03761 D17 -1.92807 -0.00036 0.00000 0.04499 0.04500 -1.88308 D18 -1.49178 0.00095 0.00000 0.04822 0.04791 -1.44387 D19 2.14771 0.00017 0.00000 0.03064 0.03061 2.17832 D20 -1.38853 -0.00012 0.00000 0.00385 0.00384 -1.38468 D21 0.28860 0.00035 0.00000 0.02533 0.02497 0.31357 D22 -3.05344 0.00023 0.00000 -0.03886 -0.03846 -3.09190 D23 -0.92798 0.00026 0.00000 -0.01656 -0.01654 -0.94451 D24 1.08713 -0.00025 0.00000 -0.04713 -0.04709 1.04004 D25 -3.07060 -0.00021 0.00000 -0.02484 -0.02516 -3.09576 D26 0.88310 -0.00043 0.00000 -0.02013 -0.02012 0.86298 D27 -1.29257 0.00112 0.00000 0.03729 0.03768 -1.25489 D28 3.01949 -0.00077 0.00000 -0.02333 -0.02356 2.99593 D29 -1.24198 -0.00023 0.00000 -0.01305 -0.01323 -1.25521 D30 2.86554 0.00132 0.00000 0.04437 0.04456 2.91010 D31 0.89441 -0.00057 0.00000 -0.01625 -0.01667 0.87773 D32 3.03265 -0.00024 0.00000 -0.01409 -0.01414 3.01851 D33 0.85698 0.00131 0.00000 0.04333 0.04365 0.90063 D34 -1.11415 -0.00058 0.00000 -0.01729 -0.01759 -1.13173 D35 0.02734 0.00012 0.00000 0.01779 0.01778 0.04512 D36 1.85444 -0.00039 0.00000 -0.04240 -0.04209 1.81236 D37 -1.76655 0.00016 0.00000 0.05458 0.05489 -1.71166 D38 0.47586 -0.00020 0.00000 0.01955 0.01940 0.49526 D39 2.30296 -0.00072 0.00000 -0.04065 -0.04047 2.26249 D40 -1.31803 -0.00017 0.00000 0.05634 0.05650 -1.26152 D41 1.79997 0.00019 0.00000 0.03500 0.03445 1.83442 D42 -2.65611 -0.00032 0.00000 -0.02519 -0.02541 -2.68153 D43 0.00608 0.00023 0.00000 0.07179 0.07156 0.07764 D44 -1.77572 0.00033 0.00000 -0.04706 -0.04742 -1.82314 D45 0.05138 -0.00018 0.00000 -0.10726 -0.10729 -0.05591 D46 2.71358 0.00037 0.00000 -0.01028 -0.01031 2.70326 Item Value Threshold Converged? Maximum Force 0.006931 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.092905 0.001800 NO RMS Displacement 0.029562 0.001200 NO Predicted change in Energy=-5.913485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255882 -1.357887 -0.708635 2 1 0 -1.033450 -1.950050 -1.218353 3 6 0 -0.250508 -1.341343 0.689831 4 1 0 -1.015968 -1.926945 1.223900 5 6 0 0.537708 -0.447488 1.392847 6 1 0 1.518944 -0.137771 1.008201 7 6 0 0.525331 -0.486112 -1.436840 8 1 0 1.517099 -0.173028 -1.080088 9 1 0 0.415345 -0.357883 2.481955 10 1 0 0.361738 -0.369950 -2.516253 11 6 0 -0.269198 1.349902 0.712636 12 1 0 0.477658 1.911914 1.301672 13 1 0 -1.211111 1.215221 1.252233 14 6 0 -0.246864 1.376054 -0.666820 15 1 0 -1.170844 1.208606 -1.221388 16 1 0 0.558300 1.897694 -1.203935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102307 0.000000 3 C 1.398574 2.150509 0.000000 4 H 2.153195 2.442425 1.101857 0.000000 5 C 2.423807 3.397734 1.383652 2.152033 0.000000 6 H 2.754309 3.841434 2.163540 3.110217 1.098499 7 C 1.378612 2.149570 2.419933 3.395753 2.829978 8 H 2.164563 3.111628 2.760798 3.847209 2.673937 9 H 3.410340 4.280921 2.149945 2.468464 1.099618 10 H 2.150572 2.475441 3.405499 4.279141 3.913827 11 C 3.058155 3.899037 2.691407 3.399527 2.084321 12 H 3.907815 4.852705 3.389433 4.119928 2.361927 13 H 3.373181 4.019242 2.788382 3.148347 2.417176 14 C 2.734276 3.462062 3.037228 3.882801 2.860609 15 H 2.772537 3.161644 3.316929 3.979334 3.534971 16 H 3.392201 4.164014 3.838213 4.795891 3.499083 6 7 8 9 10 6 H 0.000000 7 C 2.662111 0.000000 8 H 2.088587 1.099499 0.000000 9 H 1.854274 3.922435 3.733120 0.000000 10 H 3.716828 1.097902 1.853701 4.998510 0.000000 11 C 2.344777 2.936405 2.953647 2.552571 3.712371 12 H 2.317673 3.640364 3.331696 2.559088 4.449371 13 H 3.056687 3.625035 3.848387 2.575312 4.380424 14 C 2.866258 2.157980 2.383697 3.655112 2.615211 15 H 3.744163 2.407384 3.025544 4.322573 2.552905 16 H 3.155868 2.395384 2.285284 4.323639 2.627361 11 12 13 14 15 11 C 0.000000 12 H 1.104814 0.000000 13 H 1.093848 1.827503 0.000000 14 C 1.379885 2.164958 2.153695 0.000000 15 H 2.138547 3.094840 2.473958 1.090561 0.000000 16 H 2.158258 2.506945 3.103119 1.099496 1.861474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395681 -0.384453 -0.292660 2 1 0 -2.079934 -0.737307 -1.081566 3 6 0 -1.046974 0.969889 -0.279592 4 1 0 -1.476707 1.629253 -1.050732 5 6 0 -0.023905 1.438675 0.525433 6 1 0 0.170091 0.989734 1.509057 7 6 0 -0.734461 -1.300504 0.497410 8 1 0 -0.360965 -1.030165 1.495566 9 1 0 0.324141 2.475374 0.410207 10 1 0 -0.875917 -2.376275 0.329795 11 6 0 1.572373 0.351625 -0.258541 12 1 0 2.246694 0.788745 0.499635 13 1 0 1.584618 0.909346 -1.199446 14 6 0 1.269222 -0.994460 -0.243176 15 1 0 0.989043 -1.491702 -1.172463 16 1 0 1.635495 -1.641628 0.566706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3878157 3.8492304 2.4530285 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 142.2299224758 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987689 -0.006681 0.000332 0.156285 Ang= -18.00 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) = 0.112196914447 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.002260253 0.001177837 0.000851118 2 1 0.000405592 -0.000371032 -0.000120835 3 6 0.000353542 0.000386600 0.000807933 4 1 0.000477151 -0.000499833 -0.000121722 5 6 -0.002107763 -0.003917312 0.000443803 6 1 0.002189063 0.000216375 0.000094207 7 6 0.000484406 -0.000510579 0.000016947 8 1 0.000363136 0.000500066 -0.000056408 9 1 0.000039235 0.000880688 -0.000229445 10 1 0.000219916 0.000152849 -0.000377447 11 6 0.004473477 0.006775903 0.003764539 12 1 0.001070733 -0.000852789 -0.003147654 13 1 -0.004913070 -0.003439215 0.000545700 14 6 0.004423880 -0.001187791 0.001632811 15 1 -0.004395415 -0.000128349 -0.004321391 16 1 -0.000823631 0.000816585 0.000217846 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775903 RMS 0.002174220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005941230 RMS 0.001019863 Search for a saddle point. Step number 21 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 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14571 -0.00198 0.00504 0.00835 0.00967 Eigenvalues --- 0.01093 0.01354 0.01516 0.01638 0.01741 Eigenvalues --- 0.01898 0.01913 0.02387 0.02607 0.02851 Eigenvalues --- 0.03416 0.04488 0.04757 0.04974 0.05109 Eigenvalues --- 0.05220 0.05939 0.07224 0.07447 0.09501 Eigenvalues --- 0.11965 0.12451 0.13670 0.22100 0.25138 Eigenvalues --- 0.29033 0.34849 0.34892 0.35561 0.36339 Eigenvalues --- 0.37329 0.44619 0.51530 0.61254 0.67777 Eigenvalues --- 1.12528 1.41179 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 R10 1 0.61308 0.41815 -0.24112 0.20772 0.15754 A24 D42 D8 D44 D11 1 -0.15511 -0.15288 -0.15276 0.13418 0.13022 RFO step: Lambda0=9.639773357D-07 Lambda=-1.97875925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.07420459 RMS(Int)= 0.00480404 Iteration 2 RMS(Cart)= 0.00434331 RMS(Int)= 0.00215194 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00215192 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00215192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08306 -0.00003 0.00000 -0.00049 -0.00049 2.08257 R2 2.64292 0.00031 0.00000 -0.00363 -0.00385 2.63907 R3 2.60520 0.00143 0.00000 0.00912 0.00772 2.61292 R4 2.08221 -0.00012 0.00000 -0.00290 -0.00290 2.07931 R5 2.61472 -0.00093 0.00000 0.00580 0.00694 2.62167 R6 2.07586 0.00213 0.00000 0.01091 0.01301 2.08887 R7 2.07798 -0.00016 0.00000 -0.00156 -0.00156 2.07641 R8 3.93880 0.00080 0.00000 -0.05662 -0.06333 3.87547 R9 4.56780 0.00065 0.00000 -0.02235 -0.02117 4.54663 R10 4.43099 0.00060 0.00000 0.06039 0.06054 4.49153 R11 4.37977 -0.00015 0.00000 0.15063 0.15185 4.53161 R12 2.07775 0.00045 0.00000 0.00045 0.00045 2.07821 R13 2.07473 0.00035 0.00000 0.00085 0.00085 2.07558 R14 4.07799 -0.00010 0.00000 0.02386 0.02478 4.10278 R15 2.08780 -0.00133 0.00000 -0.01984 -0.01948 2.06831 R16 2.06707 0.00434 0.00000 0.00982 0.01249 2.07957 R17 2.60760 0.00180 0.00000 0.00281 0.00329 2.61090 R18 2.06086 0.00594 0.00000 0.00970 0.00970 2.07056 R19 2.07775 -0.00032 0.00000 -0.00438 -0.00438 2.07336 A1 2.06172 0.00005 0.00000 0.00913 0.00976 2.07148 A2 2.08884 -0.00022 0.00000 -0.00257 -0.00186 2.08698 A3 2.11591 0.00030 0.00000 -0.00201 -0.00387 2.11204 A4 2.06656 0.00012 0.00000 0.01264 0.01182 2.07838 A5 2.11517 -0.00061 0.00000 -0.02967 -0.02920 2.08596 A6 2.08611 0.00051 0.00000 0.01277 0.01253 2.09864 A7 2.10957 0.00035 0.00000 -0.02255 -0.01987 2.08970 A8 2.08574 0.00047 0.00000 0.02055 0.01986 2.10560 A9 1.74237 0.00046 0.00000 -0.00183 -0.00398 1.73839 A10 1.57346 -0.00082 0.00000 -0.08672 -0.08607 1.48739 A11 2.00781 -0.00063 0.00000 -0.01533 -0.01752 1.99029 A12 2.01745 0.00060 0.00000 0.08240 0.07553 2.09299 A13 1.78225 -0.00040 0.00000 -0.01619 -0.01775 1.76450 A14 1.49177 -0.00011 0.00000 0.05808 0.06200 1.55377 A15 1.37320 0.00039 0.00000 -0.10405 -0.10497 1.26823 A16 2.11744 0.00004 0.00000 0.00733 0.00697 2.12441 A17 2.09646 0.00019 0.00000 -0.00055 0.00005 2.09652 A18 1.72584 0.00021 0.00000 0.01297 0.01122 1.73706 A19 2.00786 -0.00020 0.00000 -0.00104 -0.00125 2.00661 A20 1.53206 -0.00001 0.00000 -0.02206 -0.02246 1.50960 A21 1.77848 -0.00034 0.00000 -0.00730 -0.00563 1.77286 A22 1.57377 0.00062 0.00000 -0.00620 -0.00543 1.56834 A23 1.91380 0.00050 0.00000 -0.01315 -0.01926 1.89454 A24 2.11341 -0.00062 0.00000 0.03212 0.02294 2.13636 A25 1.69682 0.00032 0.00000 -0.07700 -0.07847 1.61836 A26 1.96247 0.00303 0.00000 0.07842 0.07706 2.03952 A27 2.10878 -0.00133 0.00000 -0.02357 -0.02385 2.08493 A28 2.10531 -0.00138 0.00000 -0.04424 -0.04227 2.06304 A29 1.92426 -0.00104 0.00000 -0.00766 -0.01056 1.91370 A30 1.56002 0.00012 0.00000 -0.05141 -0.04792 1.51210 A31 1.54384 0.00100 0.00000 0.04402 0.04402 1.58786 A32 2.08488 0.00097 0.00000 0.03844 0.03767 2.12255 A33 2.10505 -0.00042 0.00000 -0.01229 -0.01187 2.09319 A34 2.03183 -0.00061 0.00000 -0.02255 -0.02202 2.00981 D1 0.00980 -0.00029 0.00000 -0.01403 -0.01453 -0.00472 D2 -2.94354 -0.00047 0.00000 0.01027 0.01123 -2.93231 D3 2.95529 0.00039 0.00000 0.01213 0.01035 2.96564 D4 0.00194 0.00021 0.00000 0.03643 0.03611 0.03806 D5 -2.73571 0.00011 0.00000 0.01066 0.01006 -2.72565 D6 0.01828 0.00018 0.00000 0.02781 0.02775 0.04603 D7 1.92744 -0.00002 0.00000 0.02744 0.02847 1.95591 D8 0.60499 -0.00061 0.00000 -0.01719 -0.01632 0.58867 D9 -2.92421 -0.00054 0.00000 -0.00004 0.00137 -2.92284 D10 -1.01505 -0.00074 0.00000 -0.00041 0.00210 -1.01296 D11 -0.59259 -0.00004 0.00000 -0.03637 -0.03787 -0.63046 D12 2.98888 -0.00037 0.00000 0.01234 0.00983 2.99871 D13 1.06820 -0.00037 0.00000 0.02518 0.02645 1.09465 D14 1.50741 0.00025 0.00000 -0.00422 -0.01006 1.49735 D15 2.73933 -0.00017 0.00000 -0.01172 -0.01166 2.72766 D16 0.03761 -0.00051 0.00000 0.03699 0.03604 0.07365 D17 -1.88308 -0.00051 0.00000 0.04983 0.05266 -1.83042 D18 -1.44387 0.00011 0.00000 0.02043 0.01615 -1.42772 D19 2.17832 -0.00047 0.00000 0.05946 0.05597 2.23429 D20 -1.38468 0.00010 0.00000 0.02148 0.02030 -1.36439 D21 0.31357 -0.00006 0.00000 0.12846 0.13020 0.44377 D22 -3.09190 0.00102 0.00000 -0.12050 -0.12130 3.06999 D23 -0.94451 -0.00004 0.00000 -0.15190 -0.15349 -1.09800 D24 1.04004 0.00048 0.00000 -0.13639 -0.13517 0.90487 D25 -3.09576 -0.00058 0.00000 -0.16779 -0.16736 3.02006 D26 0.86298 0.00025 0.00000 -0.11440 -0.11469 0.74829 D27 -1.25489 -0.00063 0.00000 -0.13268 -0.13397 -1.38886 D28 2.99593 0.00000 0.00000 -0.11082 -0.11119 2.88474 D29 -1.25521 0.00019 0.00000 -0.11896 -0.11864 -1.37385 D30 2.91010 -0.00069 0.00000 -0.13724 -0.13792 2.77218 D31 0.87773 -0.00005 0.00000 -0.11538 -0.11513 0.76260 D32 3.01851 0.00041 0.00000 -0.11276 -0.11250 2.90601 D33 0.90063 -0.00047 0.00000 -0.13104 -0.13178 0.76885 D34 -1.13173 0.00017 0.00000 -0.10918 -0.10899 -1.24073 D35 0.04512 -0.00064 0.00000 0.14958 0.14963 0.19475 D36 1.81236 -0.00069 0.00000 0.09922 0.10033 1.91268 D37 -1.71166 -0.00100 0.00000 0.10525 0.10719 -1.60447 D38 0.49526 -0.00015 0.00000 0.10774 0.10431 0.59956 D39 2.26249 -0.00020 0.00000 0.05739 0.05500 2.31749 D40 -1.26152 -0.00051 0.00000 0.06342 0.06186 -1.19967 D41 1.83442 -0.00017 0.00000 0.12090 0.11877 1.95319 D42 -2.68153 -0.00023 0.00000 0.07054 0.06946 -2.61207 D43 0.07764 -0.00054 0.00000 0.07657 0.07632 0.15396 D44 -1.82314 0.00141 0.00000 0.16694 0.16481 -1.65833 D45 -0.05591 0.00135 0.00000 0.11659 0.11551 0.05960 D46 2.70326 0.00105 0.00000 0.12262 0.12236 2.82562 Item Value Threshold Converged? Maximum Force 0.005941 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.260741 0.001800 NO RMS Displacement 0.074517 0.001200 NO Predicted change in Energy=-8.633986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289096 -1.357619 -0.682583 2 1 0 -1.076004 -1.948166 -1.179110 3 6 0 -0.244598 -1.339395 0.713126 4 1 0 -0.996215 -1.909305 1.279678 5 6 0 0.566366 -0.417623 1.359148 6 1 0 1.542863 -0.143591 0.919563 7 6 0 0.496410 -0.500995 -1.431600 8 1 0 1.499022 -0.195744 -1.098409 9 1 0 0.516525 -0.295418 2.449984 10 1 0 0.307724 -0.378278 -2.506642 11 6 0 -0.319661 1.320281 0.726326 12 1 0 0.360898 1.895492 1.361867 13 1 0 -1.306924 1.077243 1.147343 14 6 0 -0.197567 1.400922 -0.647532 15 1 0 -1.063323 1.284303 -1.308903 16 1 0 0.661879 1.918828 -1.091293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102047 0.000000 3 C 1.396537 2.154622 0.000000 4 H 2.157508 2.460389 1.100321 0.000000 5 C 2.405010 3.388612 1.387325 2.161734 0.000000 6 H 2.719708 3.810431 2.160458 3.113574 1.105384 7 C 1.382697 2.151869 2.419062 3.400338 2.792870 8 H 2.172610 3.115807 2.762211 3.849390 2.637928 9 H 3.404449 4.293954 2.164687 2.502525 1.098791 10 H 2.154645 2.478224 3.405248 4.287251 3.874632 11 C 3.026071 3.858171 2.660768 3.345766 2.050809 12 H 3.896793 4.826484 3.354398 4.040419 2.322224 13 H 3.211410 3.823455 2.675299 3.005582 2.405972 14 C 2.760281 3.502944 3.059892 3.912746 2.813799 15 H 2.823377 3.235099 3.412141 4.111494 3.559625 16 H 3.436060 4.240471 3.833230 4.798477 3.387150 6 7 8 9 10 6 H 0.000000 7 C 2.598225 0.000000 8 H 2.019122 1.099739 0.000000 9 H 1.848948 3.887076 3.683250 0.000000 10 H 3.649593 1.098352 1.853545 4.961714 0.000000 11 C 2.376816 2.939331 2.989247 2.506130 3.705509 12 H 2.398026 3.683065 3.423675 2.451184 4.487562 13 H 3.108633 3.520482 3.812772 2.627934 4.251733 14 C 2.805424 2.171095 2.372982 3.603069 2.622434 15 H 3.714451 2.373839 2.966557 4.372718 2.465467 16 H 3.012183 2.449232 2.274264 4.179073 2.721275 11 12 13 14 15 11 C 0.000000 12 H 1.094504 0.000000 13 H 1.100459 1.870075 0.000000 14 C 1.381628 2.143401 2.134717 0.000000 15 H 2.167137 3.087874 2.476965 1.095693 0.000000 16 H 2.150678 2.471664 3.097731 1.097177 1.851026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381231 -0.409525 -0.312470 2 1 0 -2.055257 -0.771125 -1.105845 3 6 0 -1.076167 0.952318 -0.261143 4 1 0 -1.511231 1.626605 -1.013979 5 6 0 -0.047417 1.391867 0.559310 6 1 0 0.122535 0.902060 1.535567 7 6 0 -0.703474 -1.321557 0.475373 8 1 0 -0.343950 -1.061698 1.481674 9 1 0 0.297312 2.434263 0.515560 10 1 0 -0.803429 -2.398191 0.282385 11 6 0 1.529662 0.417385 -0.317629 12 1 0 2.218154 0.918522 0.369961 13 1 0 1.386296 0.882671 -1.304526 14 6 0 1.324540 -0.943994 -0.201577 15 1 0 1.080909 -1.564306 -1.071290 16 1 0 1.733179 -1.487762 0.659312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386586 3.8502696 2.4817380 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 142.4758328435 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.002987 -0.002493 -0.015745 Ang= -1.86 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) = 0.112970482910 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000041812 -0.000179277 -0.001360203 2 1 0.000244413 -0.000129798 0.000195341 3 6 -0.000914100 0.002587307 -0.001663487 4 1 0.000894815 -0.000963492 0.000173474 5 6 0.002401839 -0.000786280 0.001979189 6 1 -0.001425936 0.000870257 0.001748224 7 6 -0.002251653 0.003189700 0.000980877 8 1 0.000354558 -0.000867760 -0.000738513 9 1 -0.001227057 -0.000821882 0.000524036 10 1 0.000423153 -0.000485308 0.000010691 11 6 -0.001602105 -0.004392526 -0.001169900 12 1 0.001462519 0.003083945 0.003669355 13 1 0.000162413 0.001647567 0.002787177 14 6 0.003326371 -0.005060845 -0.006610009 15 1 -0.002689725 0.000579902 0.000287572 16 1 0.000798682 0.001728489 -0.000813825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006610009 RMS 0.002050763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006726159 RMS 0.001224608 Search for a saddle point. Step number 22 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 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14516 0.00021 0.00569 0.00830 0.01017 Eigenvalues --- 0.01082 0.01356 0.01587 0.01731 0.01854 Eigenvalues --- 0.01901 0.01918 0.02411 0.02804 0.02849 Eigenvalues --- 0.03427 0.04481 0.04808 0.04984 0.05151 Eigenvalues --- 0.05238 0.06017 0.07208 0.07466 0.09504 Eigenvalues --- 0.11936 0.12454 0.13647 0.22109 0.25151 Eigenvalues --- 0.28541 0.34849 0.34889 0.35556 0.36320 Eigenvalues --- 0.37329 0.44610 0.51537 0.61246 0.67767 Eigenvalues --- 1.12767 1.41235 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D42 1 0.61281 0.42117 -0.24020 0.20002 -0.15921 A24 D8 R10 D11 A12 1 -0.15590 -0.15334 0.15196 0.13210 -0.13027 RFO step: Lambda0=9.379523409D-05 Lambda=-1.80727556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04695423 RMS(Int)= 0.00201615 Iteration 2 RMS(Cart)= 0.00165401 RMS(Int)= 0.00096772 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00096772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08257 -0.00019 0.00000 0.00030 0.00030 2.08287 R2 2.63907 0.00132 0.00000 0.00207 0.00204 2.64112 R3 2.61292 -0.00048 0.00000 -0.00259 -0.00319 2.60973 R4 2.07931 -0.00002 0.00000 0.00260 0.00260 2.08190 R5 2.62167 0.00085 0.00000 -0.00956 -0.00899 2.61268 R6 2.08887 -0.00124 0.00000 -0.00948 -0.00858 2.08029 R7 2.07641 0.00048 0.00000 0.00075 0.00075 2.07716 R8 3.87547 0.00016 0.00000 0.09393 0.09079 3.96626 R9 4.54663 0.00004 0.00000 0.00099 0.00131 4.54794 R10 4.49153 -0.00052 0.00000 -0.00313 -0.00274 4.48879 R11 4.53161 0.00001 0.00000 -0.08673 -0.08611 4.44550 R12 2.07821 -0.00014 0.00000 0.00042 0.00042 2.07863 R13 2.07558 -0.00014 0.00000 0.00074 0.00074 2.07632 R14 4.10278 -0.00235 0.00000 -0.04665 -0.04637 4.05640 R15 2.06831 0.00503 0.00000 0.01356 0.01371 2.08202 R16 2.07957 0.00043 0.00000 -0.01143 -0.00991 2.06966 R17 2.61090 0.00673 0.00000 -0.00082 -0.00073 2.61017 R18 2.07056 0.00189 0.00000 -0.00755 -0.00755 2.06301 R19 2.07336 0.00177 0.00000 0.00539 0.00539 2.07875 A1 2.07148 -0.00066 0.00000 -0.00776 -0.00744 2.06404 A2 2.08698 -0.00028 0.00000 -0.00243 -0.00200 2.08498 A3 2.11204 0.00095 0.00000 0.00977 0.00896 2.12100 A4 2.07838 -0.00105 0.00000 -0.01003 -0.01039 2.06799 A5 2.08596 0.00220 0.00000 0.02456 0.02481 2.11077 A6 2.09864 -0.00105 0.00000 -0.00992 -0.01019 2.08845 A7 2.08970 0.00050 0.00000 0.01931 0.02020 2.10990 A8 2.10560 0.00005 0.00000 -0.00928 -0.00969 2.09590 A9 1.73839 -0.00148 0.00000 -0.00861 -0.00960 1.72879 A10 1.48739 0.00007 0.00000 0.04281 0.04322 1.53061 A11 1.99029 -0.00038 0.00000 0.00734 0.00638 1.99666 A12 2.09299 0.00010 0.00000 -0.04604 -0.04929 2.04369 A13 1.76450 0.00124 0.00000 0.01666 0.01580 1.78029 A14 1.55377 -0.00051 0.00000 -0.03999 -0.03846 1.51531 A15 1.26823 0.00116 0.00000 0.07702 0.07642 1.34466 A16 2.12441 -0.00003 0.00000 -0.00093 -0.00138 2.12303 A17 2.09652 0.00000 0.00000 -0.00547 -0.00522 2.09129 A18 1.73706 -0.00059 0.00000 0.00051 0.00025 1.73731 A19 2.00661 -0.00024 0.00000 -0.00209 -0.00220 2.00441 A20 1.50960 0.00070 0.00000 0.02485 0.02445 1.53406 A21 1.77286 0.00071 0.00000 -0.00028 0.00028 1.77313 A22 1.56834 -0.00017 0.00000 -0.00519 -0.00499 1.56335 A23 1.89454 0.00000 0.00000 0.02234 0.01995 1.91449 A24 2.13636 -0.00043 0.00000 -0.04387 -0.04775 2.08861 A25 1.61836 0.00108 0.00000 0.06214 0.06163 1.67999 A26 2.03952 -0.00330 0.00000 -0.04330 -0.04367 1.99585 A27 2.08493 0.00165 0.00000 0.01422 0.01400 2.09893 A28 2.06304 0.00156 0.00000 0.03684 0.03714 2.10017 A29 1.91370 0.00074 0.00000 0.00735 0.00594 1.91965 A30 1.51210 0.00040 0.00000 0.03909 0.04058 1.55268 A31 1.58786 -0.00006 0.00000 -0.00896 -0.00900 1.57886 A32 2.12255 -0.00143 0.00000 -0.01088 -0.01161 2.11094 A33 2.09319 0.00055 0.00000 -0.00059 -0.00036 2.09283 A34 2.00981 0.00051 0.00000 -0.00201 -0.00223 2.00758 D1 -0.00472 0.00027 0.00000 0.00645 0.00646 0.00173 D2 -2.93231 -0.00011 0.00000 -0.01638 -0.01577 -2.94808 D3 2.96564 0.00029 0.00000 0.00336 0.00298 2.96862 D4 0.03806 -0.00009 0.00000 -0.01947 -0.01925 0.01881 D5 -2.72565 0.00068 0.00000 0.01396 0.01388 -2.71177 D6 0.04603 -0.00025 0.00000 -0.01367 -0.01365 0.03238 D7 1.95591 0.00023 0.00000 -0.01575 -0.01514 1.94077 D8 0.58867 0.00070 0.00000 0.01758 0.01791 0.60658 D9 -2.92284 -0.00023 0.00000 -0.01005 -0.00962 -2.93246 D10 -1.01296 0.00025 0.00000 -0.01214 -0.01111 -1.02406 D11 -0.63046 0.00007 0.00000 0.01685 0.01654 -0.61391 D12 2.99871 -0.00020 0.00000 -0.02585 -0.02675 2.97196 D13 1.09465 -0.00072 0.00000 -0.03678 -0.03581 1.05883 D14 1.49735 0.00036 0.00000 -0.00593 -0.00863 1.48872 D15 2.72766 -0.00032 0.00000 -0.00630 -0.00598 2.72168 D16 0.07365 -0.00059 0.00000 -0.04900 -0.04927 0.02437 D17 -1.83042 -0.00110 0.00000 -0.05993 -0.05834 -1.88876 D18 -1.42772 -0.00003 0.00000 -0.02909 -0.03116 -1.45887 D19 2.23429 -0.00086 0.00000 -0.05473 -0.05632 2.17797 D20 -1.36439 -0.00051 0.00000 -0.01944 -0.01991 -1.38430 D21 0.44377 -0.00138 0.00000 -0.09380 -0.09285 0.35092 D22 3.06999 0.00052 0.00000 0.08412 0.08351 -3.12969 D23 -1.09800 0.00222 0.00000 0.10183 0.10075 -0.99725 D24 0.90487 0.00057 0.00000 0.09148 0.09206 0.99692 D25 3.02006 0.00228 0.00000 0.10920 0.10930 3.12936 D26 0.74829 -0.00070 0.00000 0.06174 0.06149 0.80978 D27 -1.38886 0.00056 0.00000 0.05719 0.05656 -1.33230 D28 2.88474 0.00006 0.00000 0.05903 0.05863 2.94337 D29 -1.37385 -0.00076 0.00000 0.05870 0.05879 -1.31506 D30 2.77218 0.00050 0.00000 0.05415 0.05386 2.82604 D31 0.76260 0.00000 0.00000 0.05599 0.05593 0.81853 D32 2.90601 -0.00067 0.00000 0.05594 0.05605 2.96206 D33 0.76885 0.00059 0.00000 0.05139 0.05112 0.81998 D34 -1.24073 0.00009 0.00000 0.05323 0.05319 -1.18753 D35 0.19475 0.00007 0.00000 -0.08759 -0.08767 0.10708 D36 1.91268 0.00042 0.00000 -0.03836 -0.03792 1.87477 D37 -1.60447 -0.00063 0.00000 -0.08099 -0.08017 -1.68464 D38 0.59956 0.00056 0.00000 -0.05741 -0.05916 0.54040 D39 2.31749 0.00091 0.00000 -0.00818 -0.00941 2.30809 D40 -1.19967 -0.00014 0.00000 -0.05081 -0.05165 -1.25132 D41 1.95319 0.00060 0.00000 -0.07334 -0.07432 1.87887 D42 -2.61207 0.00096 0.00000 -0.02411 -0.02456 -2.63663 D43 0.15396 -0.00010 0.00000 -0.06674 -0.06681 0.08715 D44 -1.65833 -0.00048 0.00000 -0.06700 -0.06793 -1.72627 D45 0.05960 -0.00013 0.00000 -0.01777 -0.01818 0.04142 D46 2.82562 -0.00119 0.00000 -0.06039 -0.06043 2.76520 Item Value Threshold Converged? Maximum Force 0.006726 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.159098 0.001800 NO RMS Displacement 0.046674 0.001200 NO Predicted change in Energy=-1.011783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271742 -1.350636 -0.691570 2 1 0 -1.050230 -1.946535 -1.195272 3 6 0 -0.243469 -1.344696 0.705749 4 1 0 -0.997753 -1.935931 1.249101 5 6 0 0.551981 -0.449595 1.396799 6 1 0 1.534562 -0.146442 1.003755 7 6 0 0.505532 -0.482882 -1.433211 8 1 0 1.509036 -0.179139 -1.100588 9 1 0 0.447066 -0.346202 2.486072 10 1 0 0.322648 -0.370415 -2.510773 11 6 0 -0.290954 1.343711 0.704922 12 1 0 0.433158 1.909107 1.313082 13 1 0 -1.242991 1.142344 1.207488 14 6 0 -0.225669 1.387087 -0.674093 15 1 0 -1.123002 1.260641 -1.282870 16 1 0 0.600126 1.920520 -1.167627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102205 0.000000 3 C 1.397618 2.151036 0.000000 4 H 2.153107 2.444959 1.101696 0.000000 5 C 2.419024 3.395105 1.382568 2.152367 0.000000 6 H 2.754440 3.841510 2.164720 3.110480 1.100841 7 C 1.381008 2.149254 2.424640 3.400885 2.830587 8 H 2.170454 3.111671 2.773563 3.858931 2.688130 9 H 3.409249 4.284303 2.154849 2.478878 1.099187 10 H 2.150263 2.469715 3.408185 4.281466 3.915097 11 C 3.034809 3.874656 2.688826 3.398786 2.098852 12 H 3.891200 4.833038 3.378448 4.103159 2.363177 13 H 3.280959 3.918110 2.726931 3.088309 2.406664 14 C 2.738167 3.473408 3.060542 3.916279 2.875194 15 H 2.809457 3.209197 3.393518 4.079784 3.593202 16 H 3.418661 4.204587 3.857827 4.823485 3.492284 6 7 8 9 10 6 H 0.000000 7 C 2.666627 0.000000 8 H 2.104752 1.099963 0.000000 9 H 1.849275 3.922101 3.744305 0.000000 10 H 3.724353 1.098742 1.852761 4.998452 0.000000 11 C 2.375366 2.922746 2.969664 2.563781 3.695325 12 H 2.352458 3.642661 3.368099 2.542148 4.453123 13 H 3.068758 3.559773 3.827164 2.589756 4.308727 14 C 2.874944 2.146555 2.375745 3.666539 2.600550 15 H 3.777722 2.390523 3.005631 4.387708 2.501599 16 H 3.140128 2.419881 2.288926 4.302438 2.670097 11 12 13 14 15 11 C 0.000000 12 H 1.101757 0.000000 13 H 1.095215 1.846226 0.000000 14 C 1.381241 2.157643 2.152949 0.000000 15 H 2.156507 3.095337 2.496051 1.091698 0.000000 16 H 2.152480 2.486348 3.105448 1.100029 1.848754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312194 -0.585052 -0.299178 2 1 0 -1.938705 -1.038824 -1.084309 3 6 0 -1.189313 0.806902 -0.272728 4 1 0 -1.723570 1.396153 -1.035019 5 6 0 -0.249158 1.422289 0.532817 6 1 0 0.007880 1.007539 1.519613 7 6 0 -0.519343 -1.395046 0.489797 8 1 0 -0.201051 -1.086690 1.496537 9 1 0 -0.053407 2.498786 0.427715 10 1 0 -0.495508 -2.478679 0.309783 11 6 0 1.489913 0.580328 -0.286886 12 1 0 2.095466 1.140619 0.443353 13 1 0 1.343114 1.095742 -1.242026 14 6 0 1.416562 -0.797302 -0.219199 15 1 0 1.250444 -1.395463 -1.117204 16 1 0 1.896533 -1.331889 0.613813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758430 3.8535149 2.4520844 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 142.1906512447 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998093 0.004794 0.001759 -0.061512 Ang= 7.08 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) = 0.111968592212 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.000216199 0.000317186 -0.001334367 2 1 -0.000087905 0.000040254 0.000062743 3 6 -0.000205553 0.001140563 0.000263770 4 1 0.000233819 -0.000321038 -0.000082135 5 6 0.001100721 -0.002727043 0.000823733 6 1 -0.000000056 0.000861792 -0.000319781 7 6 -0.000627136 -0.000617090 0.000592859 8 1 -0.000140310 0.000095141 0.000423654 9 1 -0.000700591 0.000280103 -0.000081668 10 1 0.000353017 0.000056216 -0.000083056 11 6 0.002636941 0.002621639 0.000387924 12 1 0.000723467 -0.000285940 -0.001012342 13 1 -0.003386005 -0.000748901 0.000741829 14 6 0.004357680 0.000015221 0.001476191 15 1 -0.004579281 -0.001083681 -0.001954745 16 1 0.000104992 0.000355578 0.000095393 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579281 RMS 0.001378392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004979556 RMS 0.000638777 Search for a saddle point. Step number 23 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 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14568 -0.00052 0.00530 0.00950 0.01093 Eigenvalues --- 0.01128 0.01448 0.01582 0.01730 0.01879 Eigenvalues --- 0.01915 0.02062 0.02409 0.02836 0.03022 Eigenvalues --- 0.03411 0.04491 0.04832 0.04961 0.05190 Eigenvalues --- 0.05224 0.06052 0.07301 0.07655 0.09576 Eigenvalues --- 0.11977 0.12467 0.13670 0.22310 0.25166 Eigenvalues --- 0.28948 0.34849 0.34893 0.35560 0.36336 Eigenvalues --- 0.37330 0.44695 0.51620 0.61304 0.67807 Eigenvalues --- 1.12942 1.41349 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D42 1 0.61141 0.42148 -0.24050 0.19841 -0.15835 A24 D8 R10 D11 A12 1 -0.15634 -0.15309 0.15237 0.13398 -0.13181 RFO step: Lambda0=1.437463609D-06 Lambda=-1.21689881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.09349574 RMS(Int)= 0.00744231 Iteration 2 RMS(Cart)= 0.00777320 RMS(Int)= 0.00205802 Iteration 3 RMS(Cart)= 0.00003806 RMS(Int)= 0.00205770 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00205770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08287 0.00001 0.00000 -0.00255 -0.00255 2.08031 R2 2.64112 0.00046 0.00000 0.00886 0.00991 2.65102 R3 2.60973 -0.00085 0.00000 -0.00151 -0.00049 2.60924 R4 2.08190 -0.00003 0.00000 -0.00219 -0.00219 2.07972 R5 2.61268 -0.00029 0.00000 -0.00249 -0.00246 2.61021 R6 2.08029 0.00062 0.00000 0.01312 0.01387 2.09416 R7 2.07716 0.00001 0.00000 -0.00328 -0.00328 2.07389 R8 3.96626 0.00036 0.00000 0.04265 0.03856 4.00482 R9 4.54794 0.00115 0.00000 0.01840 0.02037 4.56831 R10 4.48879 -0.00019 0.00000 -0.02127 -0.02409 4.46471 R11 4.44550 -0.00025 0.00000 -0.17403 -0.17187 4.27363 R12 2.07863 0.00003 0.00000 0.00251 0.00251 2.08114 R13 2.07632 0.00003 0.00000 0.00040 0.00040 2.07673 R14 4.05640 -0.00016 0.00000 -0.06922 -0.06846 3.98794 R15 2.08202 -0.00019 0.00000 -0.02621 -0.02507 2.05695 R16 2.06966 0.00271 0.00000 -0.01540 -0.01492 2.05474 R17 2.61017 0.00022 0.00000 0.00372 0.00268 2.61285 R18 2.06301 0.00498 0.00000 -0.00394 -0.00394 2.05907 R19 2.07875 0.00021 0.00000 -0.00323 -0.00323 2.07552 A1 2.06404 -0.00001 0.00000 0.00839 0.00831 2.07235 A2 2.08498 0.00012 0.00000 0.01618 0.01621 2.10118 A3 2.12100 -0.00010 0.00000 -0.02681 -0.02720 2.09379 A4 2.06799 -0.00015 0.00000 0.00697 0.00711 2.07509 A5 2.11077 0.00009 0.00000 -0.01541 -0.01678 2.09400 A6 2.08845 0.00010 0.00000 0.01251 0.01325 2.10170 A7 2.10990 0.00004 0.00000 -0.02470 -0.02395 2.08595 A8 2.09590 0.00006 0.00000 0.00194 0.00281 2.09872 A9 1.72879 0.00011 0.00000 0.04208 0.04029 1.76908 A10 1.53061 -0.00028 0.00000 0.09111 0.09055 1.62116 A11 1.99666 0.00009 0.00000 0.03589 0.03444 2.03110 A12 2.04369 0.00013 0.00000 -0.04756 -0.04908 1.99461 A13 1.78029 -0.00013 0.00000 -0.04164 -0.04116 1.73914 A14 1.51531 -0.00027 0.00000 -0.07982 -0.07832 1.43699 A15 1.34466 0.00041 0.00000 0.07332 0.07157 1.41622 A16 2.12303 0.00006 0.00000 -0.01483 -0.01456 2.10847 A17 2.09129 -0.00008 0.00000 0.00534 0.00555 2.09684 A18 1.73731 0.00026 0.00000 0.00365 -0.00020 1.73711 A19 2.00441 0.00004 0.00000 0.00201 0.00179 2.00620 A20 1.53406 -0.00027 0.00000 0.02190 0.02197 1.55603 A21 1.77313 -0.00003 0.00000 -0.00682 -0.00385 1.76928 A22 1.56335 0.00028 0.00000 -0.01600 -0.01537 1.54798 A23 1.91449 -0.00012 0.00000 0.00167 -0.00570 1.90879 A24 2.08861 -0.00007 0.00000 -0.00763 -0.00712 2.08148 A25 1.67999 -0.00008 0.00000 0.05415 0.05004 1.73003 A26 1.99585 0.00085 0.00000 0.04374 0.04216 2.03801 A27 2.09893 -0.00023 0.00000 0.00848 0.00967 2.10860 A28 2.10017 -0.00049 0.00000 -0.03941 -0.03783 2.06234 A29 1.91965 0.00002 0.00000 -0.00661 -0.01633 1.90331 A30 1.55268 0.00002 0.00000 0.06623 0.07048 1.62316 A31 1.57886 0.00020 0.00000 -0.01459 -0.01001 1.56884 A32 2.11094 -0.00030 0.00000 -0.02215 -0.02153 2.08940 A33 2.09283 -0.00018 0.00000 0.00162 0.00156 2.09438 A34 2.00758 0.00042 0.00000 0.00347 0.00263 2.01021 D1 0.00173 0.00012 0.00000 0.01257 0.01199 0.01372 D2 -2.94808 -0.00009 0.00000 -0.01307 -0.01199 -2.96007 D3 2.96862 0.00017 0.00000 -0.00037 -0.00297 2.96565 D4 0.01881 -0.00004 0.00000 -0.02602 -0.02695 -0.00814 D5 -2.71177 -0.00011 0.00000 -0.03356 -0.03467 -2.74644 D6 0.03238 -0.00007 0.00000 -0.05511 -0.05486 -0.02249 D7 1.94077 0.00004 0.00000 -0.05893 -0.05757 1.88320 D8 0.60658 -0.00015 0.00000 -0.01964 -0.01859 0.58799 D9 -2.93246 -0.00011 0.00000 -0.04119 -0.03879 -2.97125 D10 -1.02406 0.00000 0.00000 -0.04500 -0.04150 -1.06556 D11 -0.61391 0.00032 0.00000 0.00250 0.00117 -0.61274 D12 2.97196 -0.00018 0.00000 -0.04065 -0.04310 2.92886 D13 1.05883 -0.00012 0.00000 -0.01905 -0.02121 1.03762 D14 1.48872 0.00030 0.00000 -0.00125 -0.00509 1.48363 D15 2.72168 0.00014 0.00000 -0.02279 -0.02244 2.69924 D16 0.02437 -0.00037 0.00000 -0.06594 -0.06672 -0.04234 D17 -1.88876 -0.00031 0.00000 -0.04434 -0.04483 -1.93359 D18 -1.45887 0.00012 0.00000 -0.02654 -0.02871 -1.48758 D19 2.17797 -0.00032 0.00000 -0.00958 -0.01323 2.16474 D20 -1.38430 0.00015 0.00000 0.02420 0.02252 -1.36177 D21 0.35092 -0.00007 0.00000 -0.08004 -0.08152 0.26940 D22 -3.12969 0.00050 0.00000 0.16555 0.16574 -2.96394 D23 -0.99725 0.00034 0.00000 0.16841 0.16872 -0.82853 D24 0.99692 0.00044 0.00000 0.16211 0.16278 1.15970 D25 3.12936 0.00028 0.00000 0.16498 0.16576 -2.98807 D26 0.80978 0.00019 0.00000 0.20657 0.20709 1.01687 D27 -1.33230 0.00051 0.00000 0.20414 0.20412 -1.12818 D28 2.94337 0.00009 0.00000 0.20041 0.20088 -3.13893 D29 -1.31506 0.00017 0.00000 0.21758 0.21793 -1.09713 D30 2.82604 0.00048 0.00000 0.21515 0.21496 3.04100 D31 0.81853 0.00006 0.00000 0.21142 0.21172 1.03025 D32 2.96206 0.00019 0.00000 0.21132 0.21169 -3.10943 D33 0.81998 0.00050 0.00000 0.20889 0.20872 1.02869 D34 -1.18753 0.00008 0.00000 0.20515 0.20548 -0.98205 D35 0.10708 -0.00018 0.00000 -0.21779 -0.21554 -0.10846 D36 1.87477 -0.00029 0.00000 -0.14940 -0.14854 1.72623 D37 -1.68464 -0.00035 0.00000 -0.19581 -0.19290 -1.87754 D38 0.54040 0.00004 0.00000 -0.17839 -0.17938 0.36103 D39 2.30809 -0.00007 0.00000 -0.11000 -0.11237 2.19571 D40 -1.25132 -0.00013 0.00000 -0.15641 -0.15674 -1.40806 D41 1.87887 -0.00002 0.00000 -0.23265 -0.23404 1.64482 D42 -2.63663 -0.00014 0.00000 -0.16426 -0.16704 -2.80367 D43 0.08715 -0.00020 0.00000 -0.21066 -0.21141 -0.12426 D44 -1.72627 0.00051 0.00000 -0.18967 -0.18780 -1.91407 D45 0.04142 0.00040 0.00000 -0.12127 -0.12080 -0.07938 D46 2.76520 0.00034 0.00000 -0.16768 -0.16516 2.60003 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.350272 0.001800 NO RMS Displacement 0.096506 0.001200 NO Predicted change in Energy=-1.211650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252961 -1.352675 -0.713414 2 1 0 -1.007726 -1.939480 -1.259189 3 6 0 -0.274215 -1.364589 0.689235 4 1 0 -1.035516 -1.969735 1.204412 5 6 0 0.512965 -0.478838 1.398946 6 1 0 1.510557 -0.198998 1.005791 7 6 0 0.547635 -0.448968 -1.383365 8 1 0 1.517845 -0.137200 -0.965830 9 1 0 0.358027 -0.342715 2.476846 10 1 0 0.449924 -0.325618 -2.470996 11 6 0 -0.216944 1.382966 0.697399 12 1 0 0.618514 1.870360 1.196665 13 1 0 -1.137318 1.282797 1.267614 14 6 0 -0.297689 1.353200 -0.682580 15 1 0 -1.255687 1.157605 -1.163445 16 1 0 0.420889 1.922825 -1.287127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100855 0.000000 3 C 1.402860 2.159837 0.000000 4 H 2.161298 2.463943 1.100540 0.000000 5 C 2.410870 3.392884 1.381266 2.158335 0.000000 6 H 2.719675 3.808039 2.155046 3.107644 1.108184 7 C 1.380751 2.157822 2.410283 3.393477 2.782687 8 H 2.162602 3.116534 2.730788 3.819397 2.592039 9 H 3.401630 4.286362 2.153952 2.491635 1.097454 10 H 2.153599 2.489532 3.404540 4.291651 3.873486 11 C 3.078217 3.936016 2.748164 3.488227 2.119257 12 H 3.846534 4.815678 3.394016 4.181173 2.360252 13 H 3.413542 4.096901 2.843962 3.254739 2.417445 14 C 2.706421 3.417364 3.044471 3.891918 2.888991 15 H 2.740346 3.108471 3.279813 3.928801 3.517375 16 H 3.392951 4.118145 3.898238 4.845710 3.604365 6 7 8 9 10 6 H 0.000000 7 C 2.588004 0.000000 8 H 1.972603 1.101291 0.000000 9 H 1.874296 3.866325 3.638604 0.000000 10 H 3.637172 1.098956 1.855123 4.948725 0.000000 11 C 2.362620 2.875785 2.843718 2.544603 3.660969 12 H 2.261507 3.469994 3.084717 2.569907 4.278139 13 H 3.045572 3.586888 3.748941 2.518053 4.368471 14 C 2.920559 2.110328 2.365943 3.645280 2.564330 15 H 3.768032 2.425163 3.067255 4.255204 2.611274 16 H 3.308622 2.377126 2.355896 4.393645 2.541237 11 12 13 14 15 11 C 0.000000 12 H 1.088489 0.000000 13 H 1.087321 1.852892 0.000000 14 C 1.382659 2.153704 2.124427 0.000000 15 H 2.143015 3.096896 2.437156 1.089610 0.000000 16 H 2.153281 2.492193 3.060121 1.098318 1.847097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270382 -0.695927 -0.277469 2 1 0 -1.856926 -1.234547 -1.037559 3 6 0 -1.261016 0.706691 -0.301772 4 1 0 -1.849910 1.229162 -1.070807 5 6 0 -0.373477 1.404822 0.493705 6 1 0 -0.110615 1.009762 1.495155 7 6 0 -0.385735 -1.377539 0.534492 8 1 0 -0.078486 -0.962542 1.507230 9 1 0 -0.219494 2.480212 0.338044 10 1 0 -0.277642 -2.467112 0.440418 11 6 0 1.485551 0.673830 -0.214049 12 1 0 1.971111 1.167616 0.625722 13 1 0 1.404131 1.243413 -1.136662 14 6 0 1.435981 -0.705725 -0.292248 15 1 0 1.243800 -1.185758 -1.251355 16 1 0 1.988491 -1.317120 0.433859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497454 3.8259302 2.4678201 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 142.4205899898 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 0.003428 -0.000533 -0.035648 Ang= 4.11 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) = 0.112955100540 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.002059095 -0.000414579 0.006815033 2 1 0.000693169 -0.000432293 -0.000122463 3 6 -0.001436616 -0.000383529 -0.005610443 4 1 -0.000301286 0.000349412 -0.000060532 5 6 0.002514617 0.001090268 -0.000039730 6 1 -0.002988087 -0.000243422 0.005154444 7 6 0.000016573 0.001376056 -0.004075319 8 1 0.000587674 0.000147282 -0.001919161 9 1 0.001854248 -0.000838540 0.000592418 10 1 0.000022586 0.000021095 0.000041565 11 6 -0.000093309 -0.005657151 -0.007321938 12 1 0.004433852 0.006289749 0.003120707 13 1 -0.005923708 -0.001903543 0.007578567 14 6 0.006910379 0.001788341 0.000503714 15 1 -0.006177517 -0.001044188 -0.003433662 16 1 0.001946519 -0.000144957 -0.001223200 ------------------------------------------------------------------- Cartesian Forces: Max 0.007578567 RMS 0.003271862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008050708 RMS 0.001908163 Search for a saddle point. Step number 24 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 14 15 16 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.14549 0.00059 0.00296 0.00967 0.01008 Eigenvalues --- 0.01119 0.01416 0.01576 0.01729 0.01860 Eigenvalues --- 0.01917 0.01991 0.02391 0.02849 0.03183 Eigenvalues --- 0.03498 0.04506 0.04774 0.04984 0.05275 Eigenvalues --- 0.05293 0.06039 0.07465 0.07752 0.09662 Eigenvalues --- 0.11981 0.12468 0.13690 0.22564 0.25187 Eigenvalues --- 0.29257 0.34849 0.34894 0.35560 0.36351 Eigenvalues --- 0.37331 0.44869 0.51860 0.61250 0.67802 Eigenvalues --- 1.12684 1.41310 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 -0.62718 -0.40462 0.23650 -0.19505 0.16081 D42 R10 A24 A20 D5 1 0.15672 -0.15612 0.14923 0.13106 0.12965 RFO step: Lambda0=4.055929039D-05 Lambda=-2.42422450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03125110 RMS(Int)= 0.00091431 Iteration 2 RMS(Cart)= 0.00079279 RMS(Int)= 0.00037738 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00037738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08031 -0.00018 0.00000 0.00176 0.00176 2.08208 R2 2.65102 -0.00187 0.00000 -0.01113 -0.01089 2.64013 R3 2.60924 0.00358 0.00000 0.00118 0.00115 2.61039 R4 2.07972 -0.00001 0.00000 0.00223 0.00223 2.08194 R5 2.61021 0.00306 0.00000 0.00192 0.00220 2.61241 R6 2.09416 -0.00301 0.00000 -0.00646 -0.00652 2.08764 R7 2.07389 0.00022 0.00000 0.00167 0.00167 2.07556 R8 4.00482 -0.00021 0.00000 0.01798 0.01793 4.02274 R9 4.56831 0.00073 0.00000 -0.04584 -0.04592 4.52239 R10 4.46471 -0.00074 0.00000 0.10404 0.10357 4.56827 R11 4.27363 0.00072 0.00000 0.17944 0.18020 4.45383 R12 2.08114 -0.00017 0.00000 -0.00043 -0.00043 2.08071 R13 2.07673 -0.00004 0.00000 -0.00060 -0.00060 2.07613 R14 3.98794 -0.00083 0.00000 0.00527 0.00502 3.99296 R15 2.05695 0.00805 0.00000 0.03300 0.03266 2.08961 R16 2.05474 0.00771 0.00000 0.01431 0.01455 2.06929 R17 2.61285 0.00514 0.00000 -0.00442 -0.00467 2.60818 R18 2.05907 0.00713 0.00000 0.01041 0.01041 2.06947 R19 2.07552 0.00187 0.00000 0.00519 0.00519 2.08071 A1 2.07235 -0.00098 0.00000 -0.00582 -0.00587 2.06648 A2 2.10118 -0.00114 0.00000 -0.01398 -0.01411 2.08707 A3 2.09379 0.00221 0.00000 0.02199 0.02212 2.11591 A4 2.07509 -0.00109 0.00000 -0.00935 -0.00959 2.06550 A5 2.09400 0.00227 0.00000 0.02405 0.02449 2.11849 A6 2.10170 -0.00118 0.00000 -0.01676 -0.01699 2.08471 A7 2.08595 0.00170 0.00000 0.02279 0.02314 2.10909 A8 2.09872 0.00090 0.00000 0.00812 0.00805 2.10677 A9 1.76908 -0.00219 0.00000 -0.03616 -0.03661 1.73247 A10 1.62116 -0.00128 0.00000 -0.02604 -0.02570 1.59546 A11 2.03110 -0.00258 0.00000 -0.04067 -0.04110 1.99000 A12 1.99461 0.00165 0.00000 0.05107 0.05020 2.04481 A13 1.73914 0.00167 0.00000 0.01358 0.01429 1.75343 A14 1.43699 -0.00042 0.00000 -0.00068 -0.00025 1.43674 A15 1.41622 0.00248 0.00000 -0.02777 -0.02880 1.38742 A16 2.10847 -0.00011 0.00000 0.00718 0.00711 2.11558 A17 2.09684 0.00110 0.00000 0.00739 0.00758 2.10443 A18 1.73711 -0.00256 0.00000 -0.02876 -0.02894 1.70817 A19 2.00620 -0.00083 0.00000 -0.01150 -0.01163 1.99457 A20 1.55603 0.00100 0.00000 0.00853 0.00893 1.56496 A21 1.76928 0.00118 0.00000 0.01369 0.01362 1.78290 A22 1.54798 0.00066 0.00000 0.03862 0.03799 1.58597 A23 1.90879 0.00034 0.00000 0.00155 0.00197 1.91075 A24 2.08148 -0.00278 0.00000 -0.05733 -0.05748 2.02401 A25 1.73003 0.00186 0.00000 0.01560 0.01575 1.74578 A26 2.03801 -0.00241 0.00000 -0.04667 -0.04621 1.99180 A27 2.10860 0.00025 0.00000 -0.00355 -0.00382 2.10478 A28 2.06234 0.00217 0.00000 0.04533 0.04526 2.10760 A29 1.90331 0.00147 0.00000 0.02467 0.02440 1.92771 A30 1.62316 -0.00069 0.00000 -0.01787 -0.01772 1.60544 A31 1.56884 -0.00105 0.00000 -0.01429 -0.01486 1.55398 A32 2.08940 -0.00116 0.00000 -0.01541 -0.01527 2.07413 A33 2.09438 0.00126 0.00000 0.03364 0.03370 2.12808 A34 2.01021 -0.00002 0.00000 -0.01672 -0.01688 1.99333 D1 0.01372 0.00002 0.00000 -0.02798 -0.02809 -0.01437 D2 -2.96007 0.00012 0.00000 -0.01247 -0.01278 -2.97285 D3 2.96565 0.00038 0.00000 -0.01655 -0.01646 2.94918 D4 -0.00814 0.00048 0.00000 -0.00104 -0.00116 -0.00930 D5 -2.74644 0.00035 0.00000 0.01601 0.01587 -2.73056 D6 -0.02249 0.00062 0.00000 0.02183 0.02184 -0.00065 D7 1.88320 0.00076 0.00000 0.02194 0.02167 1.90487 D8 0.58799 -0.00004 0.00000 0.00340 0.00315 0.59114 D9 -2.97125 0.00023 0.00000 0.00922 0.00911 -2.96214 D10 -1.06556 0.00036 0.00000 0.00934 0.00895 -1.05661 D11 -0.61274 -0.00032 0.00000 -0.03643 -0.03606 -0.64880 D12 2.92886 0.00022 0.00000 0.00037 0.00083 2.92969 D13 1.03762 -0.00069 0.00000 0.00505 0.00513 1.04275 D14 1.48363 0.00147 0.00000 0.01649 0.01658 1.50021 D15 2.69924 -0.00022 0.00000 -0.02148 -0.02137 2.67787 D16 -0.04234 0.00032 0.00000 0.01532 0.01552 -0.02683 D17 -1.93359 -0.00060 0.00000 0.02000 0.01982 -1.91377 D18 -1.48758 0.00156 0.00000 0.03144 0.03127 -1.45631 D19 2.16474 -0.00158 0.00000 -0.02303 -0.02174 2.14301 D20 -1.36177 -0.00137 0.00000 -0.04820 -0.04646 -1.40823 D21 0.26940 -0.00225 0.00000 -0.04187 -0.04263 0.22677 D22 -2.96394 0.00074 0.00000 -0.02232 -0.02205 -2.98599 D23 -0.82853 0.00135 0.00000 -0.01033 -0.00993 -0.83846 D24 1.15970 -0.00008 0.00000 -0.02363 -0.02323 1.13647 D25 -2.98807 0.00053 0.00000 -0.01165 -0.01112 -2.99919 D26 1.01687 -0.00197 0.00000 -0.03653 -0.03666 0.98021 D27 -1.12818 -0.00082 0.00000 -0.01875 -0.01867 -1.14686 D28 -3.13893 -0.00072 0.00000 -0.00079 -0.00095 -3.13988 D29 -1.09713 -0.00184 0.00000 -0.04301 -0.04307 -1.14020 D30 3.04100 -0.00068 0.00000 -0.02523 -0.02509 3.01591 D31 1.03025 -0.00059 0.00000 -0.00727 -0.00737 1.02289 D32 -3.10943 -0.00129 0.00000 -0.03416 -0.03433 3.13942 D33 1.02869 -0.00014 0.00000 -0.01638 -0.01634 1.01235 D34 -0.98205 -0.00005 0.00000 0.00159 0.00138 -0.98067 D35 -0.10846 0.00008 0.00000 0.02485 0.02540 -0.08306 D36 1.72623 -0.00037 0.00000 0.01134 0.01163 1.73786 D37 -1.87754 -0.00018 0.00000 0.01067 0.01085 -1.86669 D38 0.36103 0.00008 0.00000 0.01676 0.01689 0.37791 D39 2.19571 -0.00037 0.00000 0.00325 0.00312 2.19884 D40 -1.40806 -0.00018 0.00000 0.00259 0.00234 -1.40571 D41 1.64482 0.00126 0.00000 0.07269 0.07275 1.71757 D42 -2.80367 0.00081 0.00000 0.05918 0.05898 -2.74469 D43 -0.12426 0.00101 0.00000 0.05851 0.05820 -0.06605 D44 -1.91407 0.00072 0.00000 0.04890 0.04909 -1.86498 D45 -0.07938 0.00027 0.00000 0.03539 0.03532 -0.04406 D46 2.60003 0.00047 0.00000 0.03472 0.03455 2.63458 Item Value Threshold Converged? Maximum Force 0.008051 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.143168 0.001800 NO RMS Displacement 0.031429 0.001200 NO Predicted change in Energy=-1.322584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252533 -1.333352 -0.714785 2 1 0 -1.013719 -1.921298 -1.252236 3 6 0 -0.269329 -1.343334 0.682175 4 1 0 -1.051883 -1.927943 1.191708 5 6 0 0.522335 -0.481207 1.417782 6 1 0 1.542461 -0.222888 1.081552 7 6 0 0.548923 -0.452857 -1.415181 8 1 0 1.533032 -0.145782 -1.028427 9 1 0 0.362127 -0.355601 2.497090 10 1 0 0.433662 -0.335266 -2.501410 11 6 0 -0.230417 1.374820 0.696615 12 1 0 0.577646 1.923292 1.215217 13 1 0 -1.136279 1.239696 1.296804 14 6 0 -0.286159 1.344346 -0.682109 15 1 0 -1.246448 1.140756 -1.167576 16 1 0 0.424880 1.907554 -1.306256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101789 0.000000 3 C 1.397096 2.151768 0.000000 4 H 2.151096 2.444251 1.101718 0.000000 5 C 2.423719 3.400341 1.382430 2.149957 0.000000 6 H 2.771635 3.855544 2.167368 3.106440 1.104734 7 C 1.381361 2.150516 2.421031 3.396223 2.833230 8 H 2.167242 3.112634 2.758405 3.845372 2.667950 9 H 3.413202 4.289733 2.160618 2.485097 1.098339 10 H 2.158488 2.484118 3.412567 4.287491 3.922911 11 C 3.053971 3.908450 2.718471 3.439210 2.128745 12 H 3.875543 4.837524 3.416482 4.181857 2.413650 13 H 3.383500 4.062574 2.793101 3.170505 2.393144 14 C 2.678109 3.393939 3.014163 3.847779 2.897560 15 H 2.704459 3.072052 3.247622 3.875693 3.527525 16 H 3.363362 4.090550 3.873508 4.809542 3.624371 6 7 8 9 10 6 H 0.000000 7 C 2.696977 0.000000 8 H 2.111409 1.101065 0.000000 9 H 1.847850 3.917936 3.720795 0.000000 10 H 3.752290 1.098638 1.847755 4.999054 0.000000 11 C 2.417425 2.899562 2.897888 2.566550 3.686836 12 H 2.356867 3.544842 3.198088 2.623547 4.351452 13 H 3.059597 3.613793 3.801508 2.496173 4.401323 14 C 2.985059 2.112983 2.376947 3.662978 2.578584 15 H 3.833552 2.413352 3.065950 4.272749 2.603944 16 H 3.389602 2.366177 2.349761 4.426201 2.541400 11 12 13 14 15 11 C 0.000000 12 H 1.105774 0.000000 13 H 1.095020 1.847024 0.000000 14 C 1.380187 2.163605 2.156328 0.000000 15 H 2.135958 3.101191 2.468825 1.095117 0.000000 16 H 2.173641 2.526146 3.107921 1.101063 1.844058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287715 -0.625635 -0.284550 2 1 0 -1.899923 -1.122339 -1.054241 3 6 0 -1.200407 0.768615 -0.302525 4 1 0 -1.736256 1.316097 -1.094302 5 6 0 -0.301414 1.444016 0.501687 6 1 0 -0.082606 1.092497 1.525891 7 6 0 -0.470270 -1.384028 0.530791 8 1 0 -0.152075 -1.017759 1.519196 9 1 0 -0.098739 2.511710 0.342624 10 1 0 -0.426655 -2.476005 0.418142 11 6 0 1.511282 0.594385 -0.222065 12 1 0 2.082094 1.075110 0.593908 13 1 0 1.431950 1.200878 -1.130329 14 6 0 1.385989 -0.778995 -0.277252 15 1 0 1.163801 -1.250881 -1.240184 16 1 0 1.893620 -1.439458 0.442776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3571320 3.8774935 2.4639331 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 142.2243119648 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.000662 0.001998 0.027017 Ang= -3.11 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) = 0.112204214468 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.000215369 -0.001485910 -0.000090152 2 1 -0.000063097 -0.000141249 0.000037947 3 6 -0.000413323 0.000633182 0.001463387 4 1 -0.000338082 -0.000097719 -0.000055727 5 6 0.003054674 0.000510601 -0.001294643 6 1 -0.003397427 0.001662813 -0.000516533 7 6 0.000987901 0.000587455 0.000708655 8 1 -0.000077213 0.000126049 0.000334707 9 1 -0.000758144 -0.001079606 0.000274471 10 1 -0.000957306 -0.000324024 0.000019314 11 6 0.008733945 0.001163086 0.003830320 12 1 -0.001741123 -0.001787649 -0.002824758 13 1 -0.003265757 -0.001183356 0.000513431 14 6 0.000403147 0.002281766 -0.002714019 15 1 -0.003595485 -0.000930774 -0.002485889 16 1 0.001211921 0.000065338 0.002799489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733945 RMS 0.002023944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427852 RMS 0.000910123 Search for a saddle point. Step number 25 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 14 16 17 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.14604 0.00064 0.00223 0.01013 0.01040 Eigenvalues --- 0.01127 0.01445 0.01585 0.01733 0.01909 Eigenvalues --- 0.01928 0.02094 0.02417 0.02883 0.03135 Eigenvalues --- 0.03510 0.04494 0.04808 0.05022 0.05269 Eigenvalues --- 0.05527 0.06228 0.07517 0.07789 0.10076 Eigenvalues --- 0.11990 0.12473 0.13695 0.22977 0.25241 Eigenvalues --- 0.29098 0.34849 0.34903 0.35561 0.36343 Eigenvalues --- 0.37331 0.45090 0.52336 0.61328 0.67827 Eigenvalues --- 1.12854 1.41423 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.62592 0.40783 -0.23378 0.19877 -0.15981 R10 D42 A24 D11 A20 1 0.15689 -0.15482 -0.14462 0.13160 -0.12906 RFO step: Lambda0=1.015275688D-06 Lambda=-7.56966863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03264268 RMS(Int)= 0.00080750 Iteration 2 RMS(Cart)= 0.00078837 RMS(Int)= 0.00030428 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00030427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08208 0.00010 0.00000 -0.00029 -0.00029 2.08179 R2 2.64013 0.00006 0.00000 0.00173 0.00167 2.64180 R3 2.61039 0.00089 0.00000 0.00218 0.00197 2.61236 R4 2.08194 0.00027 0.00000 -0.00006 -0.00006 2.08189 R5 2.61241 -0.00056 0.00000 -0.00074 -0.00058 2.61183 R6 2.08764 -0.00127 0.00000 -0.00755 -0.00724 2.08040 R7 2.07556 0.00026 0.00000 0.00130 0.00130 2.07686 R8 4.02274 0.00011 0.00000 -0.01340 -0.01420 4.00854 R9 4.52239 0.00070 0.00000 -0.00374 -0.00361 4.51878 R10 4.56827 -0.00182 0.00000 -0.03713 -0.03747 4.53080 R11 4.45383 -0.00101 0.00000 -0.00001 0.00035 4.45418 R12 2.08071 0.00008 0.00000 -0.00082 -0.00082 2.07989 R13 2.07613 0.00005 0.00000 0.00005 0.00005 2.07617 R14 3.99296 0.00034 0.00000 0.01879 0.01901 4.01196 R15 2.08961 -0.00338 0.00000 -0.01224 -0.01199 2.07762 R16 2.06929 0.00270 0.00000 -0.00267 -0.00232 2.06697 R17 2.60818 0.00140 0.00000 0.00213 0.00218 2.61035 R18 2.06947 0.00443 0.00000 -0.00352 -0.00352 2.06596 R19 2.08071 -0.00077 0.00000 -0.00317 -0.00317 2.07754 A1 2.06648 0.00038 0.00000 0.00120 0.00129 2.06777 A2 2.08707 0.00049 0.00000 0.00256 0.00269 2.08976 A3 2.11591 -0.00085 0.00000 -0.00350 -0.00376 2.11215 A4 2.06550 0.00022 0.00000 0.00312 0.00299 2.06850 A5 2.11849 -0.00077 0.00000 -0.00846 -0.00832 2.11017 A6 2.08471 0.00060 0.00000 0.00556 0.00550 2.09021 A7 2.10909 -0.00020 0.00000 -0.00173 -0.00140 2.10770 A8 2.10677 -0.00094 0.00000 -0.01185 -0.01206 2.09471 A9 1.73247 0.00094 0.00000 0.00344 0.00324 1.73571 A10 1.59546 -0.00008 0.00000 -0.02312 -0.02321 1.57225 A11 1.99000 0.00102 0.00000 0.01219 0.01217 2.00216 A12 2.04481 0.00013 0.00000 -0.00263 -0.00351 2.04130 A13 1.75343 0.00009 0.00000 0.01235 0.01229 1.76571 A14 1.43674 0.00006 0.00000 0.02981 0.03004 1.46679 A15 1.38742 0.00029 0.00000 -0.00891 -0.00944 1.37798 A16 2.11558 -0.00031 0.00000 -0.00212 -0.00214 2.11344 A17 2.10443 -0.00032 0.00000 -0.00826 -0.00815 2.09628 A18 1.70817 0.00144 0.00000 0.02262 0.02257 1.73074 A19 1.99457 0.00052 0.00000 0.00950 0.00942 2.00400 A20 1.56496 -0.00036 0.00000 -0.00970 -0.00986 1.55509 A21 1.78290 -0.00087 0.00000 -0.01159 -0.01130 1.77160 A22 1.58597 0.00044 0.00000 -0.00125 -0.00126 1.58470 A23 1.91075 0.00051 0.00000 0.00889 0.00838 1.91914 A24 2.02401 -0.00016 0.00000 0.01650 0.01606 2.04007 A25 1.74578 0.00014 0.00000 -0.01625 -0.01666 1.72912 A26 1.99180 0.00162 0.00000 0.00923 0.00923 2.00104 A27 2.10478 -0.00076 0.00000 -0.00218 -0.00225 2.10252 A28 2.10760 -0.00100 0.00000 -0.01177 -0.01167 2.09593 A29 1.92771 -0.00183 0.00000 -0.01306 -0.01373 1.91398 A30 1.60544 0.00024 0.00000 -0.02126 -0.02041 1.58503 A31 1.55398 0.00165 0.00000 0.02074 0.02062 1.57460 A32 2.07413 0.00108 0.00000 0.02818 0.02804 2.10217 A33 2.12808 -0.00170 0.00000 -0.03123 -0.03112 2.09696 A34 1.99333 0.00071 0.00000 0.00964 0.00974 2.00307 D1 -0.01437 -0.00011 0.00000 -0.00131 -0.00137 -0.01573 D2 -2.97285 -0.00049 0.00000 -0.00330 -0.00307 -2.97592 D3 2.94918 0.00004 0.00000 0.00065 0.00037 2.94956 D4 -0.00930 -0.00034 0.00000 -0.00133 -0.00133 -0.01063 D5 -2.73056 0.00003 0.00000 0.01448 0.01443 -2.71613 D6 -0.00065 -0.00019 0.00000 0.01411 0.01411 0.01345 D7 1.90487 -0.00038 0.00000 0.01237 0.01259 1.91747 D8 0.59114 -0.00011 0.00000 0.01264 0.01282 0.60396 D9 -2.96214 -0.00033 0.00000 0.01226 0.01249 -2.94964 D10 -1.05661 -0.00052 0.00000 0.01053 0.01098 -1.04563 D11 -0.64880 0.00046 0.00000 0.02067 0.02049 -0.62831 D12 2.92969 0.00054 0.00000 0.02146 0.02099 2.95068 D13 1.04275 0.00014 0.00000 0.00840 0.00832 1.05107 D14 1.50021 0.00047 0.00000 -0.00017 -0.00098 1.49923 D15 2.67787 0.00012 0.00000 0.01893 0.01905 2.69692 D16 -0.02683 0.00020 0.00000 0.01972 0.01955 -0.00728 D17 -1.91377 -0.00020 0.00000 0.00667 0.00688 -1.90689 D18 -1.45631 0.00013 0.00000 -0.00191 -0.00242 -1.45872 D19 2.14301 0.00018 0.00000 0.01311 0.01248 2.15548 D20 -1.40823 -0.00034 0.00000 0.00695 0.00650 -1.40173 D21 0.22677 0.00034 0.00000 0.04874 0.04837 0.27514 D22 -2.98599 -0.00010 0.00000 -0.05098 -0.05131 -3.03730 D23 -0.83846 -0.00061 0.00000 -0.05168 -0.05222 -0.89068 D24 1.13647 0.00056 0.00000 -0.04343 -0.04351 1.09296 D25 -2.99919 0.00005 0.00000 -0.04414 -0.04442 -3.04361 D26 0.98021 0.00043 0.00000 -0.04967 -0.04962 0.93059 D27 -1.14686 -0.00037 0.00000 -0.06736 -0.06764 -1.21449 D28 -3.13988 -0.00113 0.00000 -0.07770 -0.07779 3.06551 D29 -1.14020 0.00069 0.00000 -0.04775 -0.04757 -1.18777 D30 3.01591 -0.00011 0.00000 -0.06543 -0.06558 2.95033 D31 1.02289 -0.00087 0.00000 -0.07577 -0.07573 0.94715 D32 3.13942 0.00032 0.00000 -0.05415 -0.05403 3.08539 D33 1.01235 -0.00048 0.00000 -0.07184 -0.07204 0.94031 D34 -0.98067 -0.00124 0.00000 -0.08218 -0.08220 -1.06287 D35 -0.08306 -0.00002 0.00000 0.05794 0.05800 -0.02506 D36 1.73786 -0.00037 0.00000 0.03737 0.03744 1.77530 D37 -1.86669 0.00005 0.00000 0.05676 0.05702 -1.80967 D38 0.37791 -0.00023 0.00000 0.05070 0.05010 0.42801 D39 2.19884 -0.00057 0.00000 0.03013 0.02953 2.22837 D40 -1.40571 -0.00015 0.00000 0.04953 0.04911 -1.35660 D41 1.71757 0.00051 0.00000 0.06140 0.06105 1.77862 D42 -2.74469 0.00017 0.00000 0.04083 0.04048 -2.70420 D43 -0.06605 0.00059 0.00000 0.06023 0.06006 -0.00599 D44 -1.86498 0.00055 0.00000 0.05117 0.05117 -1.81381 D45 -0.04406 0.00020 0.00000 0.03060 0.03060 -0.01345 D46 2.63458 0.00062 0.00000 0.05000 0.05018 2.68476 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.116563 0.001800 NO RMS Displacement 0.032648 0.001200 NO Predicted change in Energy=-4.122250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260038 -1.345358 -0.703935 2 1 0 -1.020387 -1.942275 -1.232295 3 6 0 -0.263673 -1.348054 0.694040 4 1 0 -1.035802 -1.934737 1.216857 5 6 0 0.533776 -0.473366 1.407661 6 1 0 1.536065 -0.200146 1.043310 7 6 0 0.530972 -0.460349 -1.412524 8 1 0 1.519973 -0.156144 -1.037383 9 1 0 0.392098 -0.359738 2.491581 10 1 0 0.392929 -0.343778 -2.496229 11 6 0 -0.244890 1.367111 0.696366 12 1 0 0.532398 1.923495 1.239508 13 1 0 -1.166597 1.201561 1.261547 14 6 0 -0.269817 1.366227 -0.684748 15 1 0 -1.205271 1.188189 -1.221813 16 1 0 0.486563 1.928298 -1.250980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101638 0.000000 3 C 1.397982 2.153250 0.000000 4 H 2.153745 2.449212 1.101689 0.000000 5 C 2.418543 3.397424 1.382121 2.153042 0.000000 6 H 2.755061 3.840422 2.163040 3.106996 1.100902 7 C 1.382402 2.152975 2.420143 3.397388 2.820216 8 H 2.166530 3.111540 2.756786 3.844083 2.655458 9 H 3.407058 4.285649 2.153591 2.478798 1.099029 10 H 2.154495 2.479956 3.408448 4.284791 3.908579 11 C 3.052631 3.908089 2.715230 3.434917 2.121230 12 H 3.884627 4.844082 3.410909 4.164820 2.402753 13 H 3.342419 4.015511 2.763670 3.139342 2.391233 14 C 2.711671 3.436473 3.044407 3.885769 2.899663 15 H 2.753275 3.135936 3.315061 3.965917 3.563591 16 H 3.401984 4.153623 3.883354 4.830202 3.583098 6 7 8 9 10 6 H 0.000000 7 C 2.666278 0.000000 8 H 2.081221 1.100633 0.000000 9 H 1.852463 3.907869 3.710410 0.000000 10 H 3.722328 1.098664 1.853015 4.987835 0.000000 11 C 2.397596 2.896374 2.905328 2.571100 3.677855 12 H 2.357052 3.565948 3.237968 2.607782 4.372152 13 H 3.052342 3.576917 3.787624 2.525899 4.352135 14 C 2.949732 2.123040 2.375987 3.675072 2.577754 15 H 3.817483 2.401788 3.044371 4.328621 2.554467 16 H 3.300833 2.394515 2.336335 4.387573 2.592633 11 12 13 14 15 11 C 0.000000 12 H 1.099429 0.000000 13 H 1.093792 1.846147 0.000000 14 C 1.381339 2.157975 2.149278 0.000000 15 H 2.152616 3.101333 2.483697 1.093256 0.000000 16 H 2.154555 2.490914 3.094168 1.099387 1.846866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261275 -0.691019 -0.286205 2 1 0 -1.854286 -1.215756 -1.052100 3 6 0 -1.248470 0.706877 -0.295162 4 1 0 -1.819479 1.233085 -1.076680 5 6 0 -0.376151 1.413951 0.510670 6 1 0 -0.119735 1.050549 1.517732 7 6 0 -0.394277 -1.406196 0.518699 8 1 0 -0.098536 -1.030550 1.510071 9 1 0 -0.248757 2.495989 0.366353 10 1 0 -0.287949 -2.491652 0.386253 11 6 0 1.466096 0.679393 -0.241771 12 1 0 2.018528 1.219424 0.540488 13 1 0 1.318530 1.242742 -1.167645 14 6 0 1.450262 -0.701714 -0.261483 15 1 0 1.278199 -1.240453 -1.197093 16 1 0 1.996382 -1.271126 0.504138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3843199 3.8492938 2.4561850 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 142.2122806243 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 0.000169 -0.001069 -0.028491 Ang= 3.27 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) = 0.111815262090 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182846 0.000269030 -0.000103876 2 1 -0.000108585 0.000133573 -0.000016078 3 6 -0.000286477 0.000520115 -0.000559701 4 1 0.000065017 -0.000072182 -0.000094609 5 6 0.000532796 -0.001068147 0.001012516 6 1 -0.000663544 0.001751321 -0.000095505 7 6 -0.000387485 -0.000679060 0.000122049 8 1 -0.000034941 0.000443495 -0.000195989 9 1 -0.000041858 0.000069483 -0.000046336 10 1 -0.000022676 -0.000129011 -0.000048032 11 6 0.002440012 -0.000154662 -0.000012298 12 1 0.001299966 -0.000112795 -0.000524612 13 1 -0.003960071 -0.000875426 0.001888290 14 6 0.003952368 0.000631129 0.000224513 15 1 -0.004134425 -0.000893564 -0.001513300 16 1 0.001167057 0.000166701 -0.000037032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004134425 RMS 0.001235759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426584 RMS 0.000669185 Search for a saddle point. Step number 26 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 16 17 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14710 0.00035 0.00690 0.01007 0.01076 Eigenvalues --- 0.01118 0.01464 0.01583 0.01747 0.01923 Eigenvalues --- 0.01954 0.02159 0.02430 0.02908 0.03092 Eigenvalues --- 0.03528 0.04548 0.04791 0.05028 0.05266 Eigenvalues --- 0.05565 0.06258 0.07607 0.07786 0.10329 Eigenvalues --- 0.11993 0.12476 0.13699 0.23035 0.25304 Eigenvalues --- 0.29115 0.34849 0.34911 0.35561 0.36343 Eigenvalues --- 0.37331 0.45181 0.52462 0.61357 0.67897 Eigenvalues --- 1.13321 1.41502 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 R10 1 0.62242 0.41472 -0.23301 0.19921 0.16420 D8 D42 A24 D11 R9 1 -0.15624 -0.15500 -0.15029 0.12663 0.12635 RFO step: Lambda0=2.117942557D-06 Lambda=-3.57276322D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05863492 RMS(Int)= 0.00263347 Iteration 2 RMS(Cart)= 0.00253916 RMS(Int)= 0.00101067 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00101067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08179 0.00001 0.00000 0.00066 0.00066 2.08246 R2 2.64180 0.00021 0.00000 -0.00045 0.00005 2.64185 R3 2.61236 -0.00029 0.00000 -0.00619 -0.00596 2.60640 R4 2.08189 -0.00005 0.00000 -0.00027 -0.00027 2.08162 R5 2.61183 0.00033 0.00000 0.00263 0.00291 2.61474 R6 2.08040 0.00039 0.00000 0.00376 0.00390 2.08431 R7 2.07686 -0.00003 0.00000 0.00058 0.00058 2.07745 R8 4.00854 -0.00031 0.00000 -0.04183 -0.04447 3.96408 R9 4.51878 0.00091 0.00000 0.05993 0.06033 4.57911 R10 4.53080 -0.00075 0.00000 -0.03186 -0.03282 4.49798 R11 4.45418 -0.00078 0.00000 -0.01628 -0.01494 4.43924 R12 2.07989 0.00002 0.00000 -0.00061 -0.00061 2.07928 R13 2.07617 0.00004 0.00000 0.00064 0.00064 2.07682 R14 4.01196 -0.00032 0.00000 0.03822 0.03865 4.05061 R15 2.07762 0.00078 0.00000 0.00343 0.00423 2.08184 R16 2.06697 0.00368 0.00000 0.00838 0.00932 2.07629 R17 2.61035 0.00134 0.00000 -0.00003 -0.00050 2.60986 R18 2.06596 0.00443 0.00000 0.00515 0.00515 2.07110 R19 2.07754 0.00091 0.00000 0.00672 0.00672 2.08426 A1 2.06777 -0.00014 0.00000 -0.00215 -0.00193 2.06585 A2 2.08976 -0.00017 0.00000 -0.00150 -0.00126 2.08850 A3 2.11215 0.00033 0.00000 0.00405 0.00345 2.11561 A4 2.06850 -0.00020 0.00000 -0.00359 -0.00350 2.06500 A5 2.11017 0.00031 0.00000 0.00527 0.00468 2.11486 A6 2.09021 -0.00009 0.00000 -0.00136 -0.00099 2.08922 A7 2.10770 0.00002 0.00000 0.01255 0.01330 2.12099 A8 2.09471 0.00028 0.00000 0.00138 0.00161 2.09633 A9 1.73571 -0.00020 0.00000 -0.01856 -0.01988 1.71583 A10 1.57225 -0.00044 0.00000 -0.06064 -0.06012 1.51213 A11 2.00216 -0.00016 0.00000 -0.00707 -0.00787 1.99429 A12 2.04130 0.00043 0.00000 0.00794 0.00569 2.04698 A13 1.76571 0.00020 0.00000 0.00147 0.00145 1.76717 A14 1.46679 -0.00024 0.00000 0.04082 0.04160 1.50839 A15 1.37798 0.00050 0.00000 -0.03575 -0.03740 1.34058 A16 2.11344 0.00018 0.00000 0.01450 0.01427 2.12771 A17 2.09628 -0.00002 0.00000 -0.00233 -0.00208 2.09420 A18 1.73074 -0.00018 0.00000 0.00038 -0.00105 1.72969 A19 2.00400 -0.00009 0.00000 -0.00427 -0.00436 1.99963 A20 1.55509 -0.00018 0.00000 -0.02830 -0.02817 1.52692 A21 1.77160 0.00018 0.00000 0.00788 0.00898 1.78058 A22 1.58470 0.00018 0.00000 -0.02702 -0.02720 1.55750 A23 1.91914 0.00002 0.00000 -0.01069 -0.01401 1.90512 A24 2.04007 -0.00009 0.00000 0.06573 0.06554 2.10561 A25 1.72912 0.00004 0.00000 -0.05686 -0.05885 1.67028 A26 2.00104 0.00051 0.00000 0.00735 0.00709 2.00812 A27 2.10252 -0.00030 0.00000 -0.00693 -0.00656 2.09597 A28 2.09593 -0.00014 0.00000 -0.00478 -0.00435 2.09158 A29 1.91398 0.00013 0.00000 0.01842 0.01409 1.92807 A30 1.58503 -0.00001 0.00000 -0.01792 -0.01577 1.56926 A31 1.57460 -0.00001 0.00000 -0.00254 -0.00127 1.57333 A32 2.10217 -0.00052 0.00000 -0.02316 -0.02285 2.07932 A33 2.09696 0.00004 0.00000 0.01847 0.01876 2.11571 A34 2.00307 0.00047 0.00000 0.00549 0.00524 2.00831 D1 -0.01573 0.00019 0.00000 0.02344 0.02314 0.00741 D2 -2.97592 0.00007 0.00000 0.02160 0.02203 -2.95389 D3 2.94956 0.00028 0.00000 0.02586 0.02476 2.97432 D4 -0.01063 0.00016 0.00000 0.02403 0.02365 0.01301 D5 -2.71613 -0.00017 0.00000 -0.00813 -0.00862 -2.72476 D6 0.01345 0.00003 0.00000 0.01322 0.01328 0.02673 D7 1.91747 0.00012 0.00000 0.02218 0.02271 1.94017 D8 0.60396 -0.00026 0.00000 -0.01053 -0.01020 0.59375 D9 -2.94964 -0.00007 0.00000 0.01082 0.01170 -2.93795 D10 -1.04563 0.00002 0.00000 0.01977 0.02112 -1.02450 D11 -0.62831 0.00034 0.00000 0.03048 0.03011 -0.59821 D12 2.95068 0.00001 0.00000 0.01414 0.01290 2.96358 D13 1.05107 -0.00020 0.00000 0.02423 0.02374 1.07481 D14 1.49923 0.00057 0.00000 0.00229 0.00003 1.49926 D15 2.69692 0.00023 0.00000 0.02884 0.02922 2.72614 D16 -0.00728 -0.00010 0.00000 0.01250 0.01201 0.00474 D17 -1.90689 -0.00031 0.00000 0.02259 0.02286 -1.88403 D18 -1.45872 0.00046 0.00000 0.00065 -0.00085 -1.45958 D19 2.15548 -0.00042 0.00000 0.01348 0.01145 2.16693 D20 -1.40173 -0.00001 0.00000 0.03069 0.02960 -1.37213 D21 0.27514 -0.00017 0.00000 0.08126 0.07968 0.35482 D22 -3.03730 0.00058 0.00000 -0.09884 -0.09888 -3.13618 D23 -0.89068 0.00034 0.00000 -0.12106 -0.12061 -1.01129 D24 1.09296 0.00028 0.00000 -0.09438 -0.09432 0.99864 D25 -3.04361 0.00004 0.00000 -0.11660 -0.11604 3.12354 D26 0.93059 -0.00026 0.00000 -0.12237 -0.12252 0.80807 D27 -1.21449 0.00028 0.00000 -0.09388 -0.09408 -1.30857 D28 3.06551 -0.00019 0.00000 -0.09913 -0.09921 2.96631 D29 -1.18777 -0.00039 0.00000 -0.13206 -0.13213 -1.31990 D30 2.95033 0.00014 0.00000 -0.10358 -0.10369 2.84665 D31 0.94715 -0.00033 0.00000 -0.10883 -0.10882 0.83834 D32 3.08539 -0.00028 0.00000 -0.12215 -0.12216 2.96323 D33 0.94031 0.00026 0.00000 -0.09367 -0.09372 0.84659 D34 -1.06287 -0.00021 0.00000 -0.09892 -0.09885 -1.16172 D35 -0.02506 0.00006 0.00000 0.14319 0.14373 0.11867 D36 1.77530 -0.00012 0.00000 0.12150 0.12187 1.89717 D37 -1.80967 -0.00003 0.00000 0.12493 0.12606 -1.68361 D38 0.42801 0.00028 0.00000 0.12389 0.12273 0.55074 D39 2.22837 0.00010 0.00000 0.10220 0.10087 2.32924 D40 -1.35660 0.00019 0.00000 0.10564 0.10506 -1.25154 D41 1.77862 0.00015 0.00000 0.09798 0.09693 1.87555 D42 -2.70420 -0.00004 0.00000 0.07629 0.07507 -2.62914 D43 -0.00599 0.00005 0.00000 0.07972 0.07926 0.07327 D44 -1.81381 0.00046 0.00000 0.08873 0.08914 -1.72467 D45 -0.01345 0.00028 0.00000 0.06703 0.06727 0.05382 D46 2.68476 0.00037 0.00000 0.07047 0.07147 2.75623 Item Value Threshold Converged? Maximum Force 0.004427 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.215391 0.001800 NO RMS Displacement 0.058663 0.001200 NO Predicted change in Energy=-2.397939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275424 -1.347255 -0.695324 2 1 0 -1.058153 -1.938285 -1.197719 3 6 0 -0.246137 -1.335747 0.702329 4 1 0 -1.002627 -1.923906 1.245650 5 6 0 0.560880 -0.450240 1.394509 6 1 0 1.545731 -0.142206 1.004998 7 6 0 0.510067 -0.487077 -1.433850 8 1 0 1.511104 -0.179089 -1.096583 9 1 0 0.450100 -0.337953 2.482471 10 1 0 0.337014 -0.375084 -2.513350 11 6 0 -0.294271 1.338471 0.709257 12 1 0 0.430412 1.901316 1.318933 13 1 0 -1.257847 1.138888 1.198015 14 6 0 -0.218140 1.378265 -0.669145 15 1 0 -1.134951 1.259771 -1.257861 16 1 0 0.600543 1.911067 -1.181365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101990 0.000000 3 C 1.398007 2.152348 0.000000 4 H 2.151449 2.444042 1.101548 0.000000 5 C 2.423106 3.399293 1.383659 2.153696 0.000000 6 H 2.767643 3.854618 2.174153 3.118734 1.102967 7 C 1.379247 2.149669 2.419782 3.395945 2.829055 8 H 2.171935 3.115458 2.768002 3.853477 2.679923 9 H 3.412251 4.287154 2.156211 2.481006 1.099337 10 H 2.150677 2.474059 3.406395 4.280604 3.914987 11 C 3.030895 3.867454 2.674660 3.381212 2.097699 12 H 3.886985 4.826168 3.364000 4.085499 2.356385 13 H 3.275789 3.904922 2.719022 3.073779 2.423160 14 C 2.726247 3.461866 3.040984 3.896947 2.865130 15 H 2.802109 3.199543 3.371802 4.052268 3.582603 16 H 3.408843 4.191545 3.847983 4.813271 3.494634 6 7 8 9 10 6 H 0.000000 7 C 2.671987 0.000000 8 H 2.102190 1.100309 0.000000 9 H 1.849770 3.919618 3.736387 0.000000 10 H 3.727466 1.099004 1.850441 4.997238 0.000000 11 C 2.380227 2.927882 2.970425 2.551230 3.704050 12 H 2.349144 3.645351 3.366110 2.523596 4.458376 13 H 3.088448 3.563144 3.830056 2.597685 4.313922 14 C 2.868071 2.143492 2.366080 3.650292 2.604519 15 H 3.777847 2.405937 3.016278 4.365225 2.532920 16 H 3.144757 2.413095 2.281460 4.301676 2.658969 11 12 13 14 15 11 C 0.000000 12 H 1.101665 0.000000 13 H 1.098725 1.856377 0.000000 14 C 1.381076 2.155610 2.150484 0.000000 15 H 2.140675 3.082501 2.461919 1.095979 0.000000 16 H 2.168642 2.506098 3.116299 1.102945 1.855256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343420 -0.503510 -0.304854 2 1 0 -1.992547 -0.914720 -1.094741 3 6 0 -1.125875 0.877162 -0.275813 4 1 0 -1.617965 1.499820 -1.039718 5 6 0 -0.157781 1.432617 0.541975 6 1 0 0.077205 1.003952 1.530693 7 6 0 -0.611519 -1.359359 0.491492 8 1 0 -0.269385 -1.069183 1.496192 9 1 0 0.115387 2.491811 0.432300 10 1 0 -0.658152 -2.443921 0.320146 11 6 0 1.520398 0.488797 -0.290649 12 1 0 2.158216 1.010153 0.440816 13 1 0 1.407068 0.999642 -1.256770 14 6 0 1.355138 -0.880191 -0.213646 15 1 0 1.162215 -1.446876 -1.131698 16 1 0 1.796315 -1.463779 0.611749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3697501 3.8703930 2.4651253 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 142.2510149377 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997614 -0.003489 0.000081 0.068944 Ang= -7.92 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) = 0.112026186667 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 0.000101240 -0.000382977 0.000741918 2 1 -0.000009764 -0.000006628 0.000058632 3 6 0.001427498 0.000086839 0.000925274 4 1 0.000105676 -0.000027498 0.000260828 5 6 -0.000554198 -0.001411934 -0.000165680 6 1 -0.001614072 -0.000363182 -0.000213467 7 6 0.000236815 0.001575660 -0.001025967 8 1 -0.000032293 -0.000637773 0.000484690 9 1 -0.000337731 -0.000586000 -0.000008229 10 1 0.000039899 0.000060245 0.000084969 11 6 0.003994783 0.002563564 0.000975059 12 1 -0.000068984 -0.000182942 -0.000340777 13 1 -0.000606536 -0.000308790 0.000436116 14 6 0.000451720 0.001614529 -0.002097399 15 1 -0.001663805 -0.001218604 -0.002604250 16 1 -0.001470250 -0.000774508 0.002488282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994783 RMS 0.001163634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922461 RMS 0.000631380 Search for a saddle point. Step number 27 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 17 18 19 20 21 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14811 0.00180 0.00528 0.00935 0.01034 Eigenvalues --- 0.01159 0.01517 0.01592 0.01764 0.01895 Eigenvalues --- 0.01953 0.02362 0.02679 0.03080 0.03273 Eigenvalues --- 0.03567 0.04548 0.04783 0.05040 0.05305 Eigenvalues --- 0.05848 0.06408 0.07639 0.07802 0.10380 Eigenvalues --- 0.11999 0.12481 0.13710 0.22917 0.25601 Eigenvalues --- 0.29017 0.34849 0.34911 0.35563 0.36339 Eigenvalues --- 0.37332 0.45178 0.52609 0.61413 0.67899 Eigenvalues --- 1.11476 1.40971 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 -0.62264 -0.41408 0.23367 -0.19760 0.15964 D42 R10 A24 D11 R9 1 0.15621 -0.15369 0.15079 -0.13122 -0.12953 RFO step: Lambda0=6.232142760D-07 Lambda=-5.93293895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03494466 RMS(Int)= 0.00093301 Iteration 2 RMS(Cart)= 0.00089256 RMS(Int)= 0.00034830 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00034830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08246 -0.00002 0.00000 -0.00054 -0.00054 2.08192 R2 2.64185 0.00029 0.00000 0.00123 0.00139 2.64324 R3 2.60640 0.00096 0.00000 0.00379 0.00379 2.61019 R4 2.08162 0.00007 0.00000 0.00013 0.00013 2.08176 R5 2.61474 -0.00158 0.00000 -0.00548 -0.00532 2.60941 R6 2.08431 -0.00063 0.00000 -0.00527 -0.00499 2.07932 R7 2.07745 -0.00003 0.00000 -0.00079 -0.00079 2.07666 R8 3.96408 0.00103 0.00000 0.05198 0.05098 4.01506 R9 4.57911 0.00018 0.00000 -0.00621 -0.00593 4.57318 R10 4.49798 -0.00053 0.00000 -0.01471 -0.01499 4.48299 R11 4.43924 0.00021 0.00000 -0.05030 -0.04993 4.38931 R12 2.07928 -0.00006 0.00000 0.00127 0.00127 2.08055 R13 2.07682 -0.00008 0.00000 -0.00022 -0.00022 2.07660 R14 4.05061 -0.00018 0.00000 -0.04515 -0.04500 4.00562 R15 2.08184 -0.00049 0.00000 -0.00006 -0.00003 2.08181 R16 2.07629 0.00088 0.00000 -0.00443 -0.00410 2.07219 R17 2.60986 0.00145 0.00000 0.00246 0.00231 2.61216 R18 2.07110 0.00292 0.00000 -0.00132 -0.00132 2.06978 R19 2.08426 -0.00262 0.00000 -0.00707 -0.00707 2.07719 A1 2.06585 -0.00001 0.00000 0.00011 0.00019 2.06604 A2 2.08850 0.00006 0.00000 0.00042 0.00048 2.08898 A3 2.11561 -0.00004 0.00000 -0.00131 -0.00150 2.11410 A4 2.06500 0.00036 0.00000 0.00211 0.00205 2.06705 A5 2.11486 -0.00025 0.00000 -0.00167 -0.00170 2.11316 A6 2.08922 -0.00012 0.00000 -0.00008 -0.00002 2.08920 A7 2.12099 -0.00036 0.00000 -0.00101 -0.00072 2.12028 A8 2.09633 -0.00033 0.00000 -0.00010 -0.00011 2.09621 A9 1.71583 0.00065 0.00000 0.00653 0.00597 1.72179 A10 1.51213 0.00050 0.00000 0.03368 0.03372 1.54585 A11 1.99429 0.00059 0.00000 0.00700 0.00668 2.00097 A12 2.04698 -0.00039 0.00000 -0.03527 -0.03596 2.01103 A13 1.76717 0.00020 0.00000 0.00953 0.00948 1.77665 A14 1.50839 0.00004 0.00000 -0.01536 -0.01491 1.49348 A15 1.34058 0.00052 0.00000 0.04990 0.04984 1.39042 A16 2.12771 -0.00078 0.00000 -0.01181 -0.01203 2.11567 A17 2.09420 0.00041 0.00000 0.00211 0.00217 2.09637 A18 1.72969 0.00052 0.00000 0.00410 0.00356 1.73324 A19 1.99963 0.00022 0.00000 0.00043 0.00030 1.99994 A20 1.52692 0.00029 0.00000 0.02383 0.02399 1.55091 A21 1.78058 -0.00050 0.00000 -0.00357 -0.00319 1.77740 A22 1.55750 0.00022 0.00000 0.00485 0.00494 1.56244 A23 1.90512 0.00020 0.00000 0.01153 0.01023 1.91535 A24 2.10561 -0.00072 0.00000 -0.03167 -0.03213 2.07347 A25 1.67028 0.00014 0.00000 0.03601 0.03548 1.70576 A26 2.00812 0.00005 0.00000 -0.00712 -0.00739 2.00073 A27 2.09597 0.00000 0.00000 0.00540 0.00546 2.10143 A28 2.09158 0.00006 0.00000 0.00585 0.00617 2.09774 A29 1.92807 -0.00077 0.00000 -0.00687 -0.00832 1.91974 A30 1.56926 -0.00016 0.00000 0.01243 0.01310 1.58236 A31 1.57333 0.00062 0.00000 0.00683 0.00725 1.58058 A32 2.07932 0.00121 0.00000 0.01767 0.01775 2.09707 A33 2.11571 -0.00113 0.00000 -0.01776 -0.01763 2.09809 A34 2.00831 0.00009 0.00000 -0.00504 -0.00519 2.00312 D1 0.00741 -0.00014 0.00000 -0.00149 -0.00164 0.00578 D2 -2.95389 -0.00010 0.00000 -0.00381 -0.00374 -2.95763 D3 2.97432 -0.00002 0.00000 -0.00651 -0.00695 2.96737 D4 0.01301 0.00002 0.00000 -0.00883 -0.00905 0.00397 D5 -2.72476 0.00023 0.00000 -0.00035 -0.00059 -2.72535 D6 0.02673 -0.00019 0.00000 -0.02833 -0.02831 -0.00158 D7 1.94017 -0.00030 0.00000 -0.02912 -0.02897 1.91120 D8 0.59375 0.00011 0.00000 0.00477 0.00482 0.59857 D9 -2.93795 -0.00030 0.00000 -0.02321 -0.02290 -2.96084 D10 -1.02450 -0.00041 0.00000 -0.02401 -0.02356 -1.04806 D11 -0.59821 0.00005 0.00000 0.01116 0.01090 -0.58731 D12 2.96358 0.00020 0.00000 -0.00698 -0.00737 2.95621 D13 1.07481 -0.00036 0.00000 -0.02274 -0.02274 1.05206 D14 1.49926 -0.00018 0.00000 -0.00899 -0.00989 1.48938 D15 2.72614 0.00004 0.00000 0.00858 0.00856 2.73470 D16 0.00474 0.00019 0.00000 -0.00955 -0.00970 -0.00497 D17 -1.88403 -0.00037 0.00000 -0.02532 -0.02508 -1.90911 D18 -1.45958 -0.00019 0.00000 -0.01157 -0.01222 -1.47180 D19 2.16693 0.00025 0.00000 -0.02797 -0.02840 2.13853 D20 -1.37213 -0.00008 0.00000 -0.01228 -0.01247 -1.38460 D21 0.35482 0.00011 0.00000 -0.04623 -0.04612 0.30870 D22 -3.13618 0.00006 0.00000 0.06129 0.06132 -3.07486 D23 -1.01129 0.00019 0.00000 0.07133 0.07138 -0.93991 D24 0.99864 0.00013 0.00000 0.05632 0.05645 1.05509 D25 3.12354 0.00026 0.00000 0.06637 0.06651 -3.09314 D26 0.80807 0.00021 0.00000 0.07307 0.07305 0.88112 D27 -1.30857 -0.00087 0.00000 0.04992 0.04991 -1.25866 D28 2.96631 -0.00095 0.00000 0.05495 0.05492 3.02123 D29 -1.31990 0.00093 0.00000 0.08100 0.08095 -1.23895 D30 2.84665 -0.00014 0.00000 0.05785 0.05781 2.90445 D31 0.83834 -0.00023 0.00000 0.06287 0.06282 0.90115 D32 2.96323 0.00066 0.00000 0.07563 0.07561 3.03884 D33 0.84659 -0.00041 0.00000 0.05248 0.05247 0.89906 D34 -1.16172 -0.00049 0.00000 0.05750 0.05748 -1.10424 D35 0.11867 -0.00068 0.00000 -0.08435 -0.08414 0.03453 D36 1.89717 -0.00078 0.00000 -0.06446 -0.06429 1.83288 D37 -1.68361 -0.00033 0.00000 -0.07888 -0.07847 -1.76209 D38 0.55074 -0.00081 0.00000 -0.06754 -0.06798 0.48277 D39 2.32924 -0.00091 0.00000 -0.04766 -0.04812 2.28112 D40 -1.25154 -0.00046 0.00000 -0.06208 -0.06230 -1.31385 D41 1.87555 -0.00028 0.00000 -0.06827 -0.06859 1.80696 D42 -2.62914 -0.00038 0.00000 -0.04838 -0.04874 -2.67787 D43 0.07327 0.00007 0.00000 -0.06280 -0.06292 0.01035 D44 -1.72467 -0.00001 0.00000 -0.05990 -0.05981 -1.78449 D45 0.05382 -0.00011 0.00000 -0.04001 -0.03996 0.01386 D46 2.75623 0.00034 0.00000 -0.05443 -0.05414 2.70208 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.126376 0.001800 NO RMS Displacement 0.034891 0.001200 NO Predicted change in Energy=-3.338633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268860 -1.342418 -0.697793 2 1 0 -1.045648 -1.928060 -1.214874 3 6 0 -0.253491 -1.347209 0.700859 4 1 0 -1.014879 -1.940516 1.231741 5 6 0 0.548107 -0.472928 1.407825 6 1 0 1.530354 -0.156906 1.025672 7 6 0 0.520312 -0.466643 -1.417578 8 1 0 1.516567 -0.167714 -1.056643 9 1 0 0.423283 -0.366601 2.494443 10 1 0 0.374438 -0.356213 -2.501129 11 6 0 -0.267543 1.355272 0.696024 12 1 0 0.494110 1.907538 1.269188 13 1 0 -1.207928 1.183066 1.233103 14 6 0 -0.248669 1.368197 -0.686084 15 1 0 -1.175520 1.219360 -1.250387 16 1 0 0.533667 1.922710 -1.223404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101703 0.000000 3 C 1.398744 2.152889 0.000000 4 H 2.153454 2.446840 1.101617 0.000000 5 C 2.420139 3.396471 1.380843 2.151219 0.000000 6 H 2.759155 3.846143 2.168968 3.114793 1.100327 7 C 1.381255 2.151525 2.421144 3.398235 2.825547 8 H 2.167130 3.112684 2.759189 3.845484 2.665460 9 H 3.409054 4.284267 2.153267 2.477889 1.098919 10 H 2.153707 2.478266 3.410146 4.286553 3.914551 11 C 3.036487 3.877788 2.702521 3.421654 2.124679 12 H 3.874706 4.822160 3.387518 4.133517 2.385111 13 H 3.314857 3.962074 2.756180 3.129542 2.420022 14 C 2.710715 3.432215 3.049109 3.900348 2.899837 15 H 2.773103 3.150299 3.353323 4.021391 3.591772 16 H 3.403142 4.162059 3.874890 4.832209 3.558463 6 7 8 9 10 6 H 0.000000 7 C 2.661877 0.000000 8 H 2.082388 1.100979 0.000000 9 H 1.851179 3.914502 3.720892 0.000000 10 H 3.716744 1.098889 1.851089 4.995821 0.000000 11 C 2.372294 2.899551 2.928203 2.583872 3.682812 12 H 2.322720 3.585544 3.280484 2.584177 4.399338 13 H 3.055608 3.568538 3.806628 2.579398 4.337943 14 C 2.901891 2.119682 2.369049 3.684670 2.579969 15 H 3.794247 2.397166 3.034608 4.369805 2.539519 16 H 3.221262 2.397267 2.315982 4.367552 2.617522 11 12 13 14 15 11 C 0.000000 12 H 1.101649 0.000000 13 H 1.096555 1.850161 0.000000 14 C 1.382297 2.160023 2.153539 0.000000 15 H 2.152071 3.099921 2.483967 1.095282 0.000000 16 H 2.155951 2.492952 3.100750 1.099203 1.848445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235052 -0.724313 -0.295100 2 1 0 -1.799938 -1.256685 -1.076914 3 6 0 -1.267491 0.674032 -0.287128 4 1 0 -1.860808 1.189333 -1.059139 5 6 0 -0.418108 1.402057 0.522350 6 1 0 -0.107885 1.031095 1.510716 7 6 0 -0.356014 -1.422778 0.509453 8 1 0 -0.077648 -1.051072 1.507702 9 1 0 -0.331451 2.489923 0.393262 10 1 0 -0.222395 -2.504658 0.370747 11 6 0 1.434509 0.722337 -0.265085 12 1 0 1.965131 1.310048 0.500855 13 1 0 1.264459 1.251233 -1.210487 14 6 0 1.474294 -0.659138 -0.238796 15 1 0 1.349035 -1.230869 -1.164580 16 1 0 2.028673 -1.181534 0.553677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721604 3.8614350 2.4590344 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 142.2222619873 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996465 0.003416 0.000179 -0.083934 Ang= 9.64 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) = 0.111725149843 A.U. after 12 cycles NFock= 11 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 -0.000044939 0.000205640 -0.000016307 2 1 0.000095756 -0.000178843 -0.000024415 3 6 0.000318490 0.000117141 -0.000326989 4 1 0.000003666 -0.000136288 -0.000000334 5 6 -0.000574598 -0.000429127 0.000660941 6 1 0.000164175 -0.000063403 -0.000103499 7 6 0.000600592 -0.001148789 -0.000308613 8 1 -0.000104979 0.000126398 -0.000015961 9 1 -0.000165439 -0.000015529 -0.000053839 10 1 -0.000324792 0.000164784 0.000075787 11 6 0.002253556 0.002350011 -0.000373729 12 1 0.000052293 -0.000417400 -0.001162773 13 1 -0.001808643 -0.001226306 0.000665075 14 6 0.001193940 0.001524745 0.002132153 15 1 -0.002836261 -0.000990788 -0.001249630 16 1 0.001177183 0.000117754 0.000102133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836261 RMS 0.000925032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003178566 RMS 0.000447274 Search for a saddle point. Step number 28 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 16 17 18 20 21 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14924 0.00159 0.00769 0.01019 0.01057 Eigenvalues --- 0.01370 0.01527 0.01617 0.01731 0.01919 Eigenvalues --- 0.01978 0.02367 0.02741 0.03165 0.03314 Eigenvalues --- 0.03555 0.04497 0.04781 0.05057 0.05311 Eigenvalues --- 0.05849 0.06400 0.07687 0.07794 0.10407 Eigenvalues --- 0.12002 0.12479 0.13727 0.23016 0.25658 Eigenvalues --- 0.29232 0.34849 0.34913 0.35564 0.36349 Eigenvalues --- 0.37332 0.45291 0.52814 0.61436 0.67937 Eigenvalues --- 1.10290 1.40578 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60986 0.42616 -0.23200 0.18951 -0.16372 D42 R10 A24 D11 R9 1 -0.15630 0.15342 -0.15215 0.14297 0.13898 RFO step: Lambda0=8.241053882D-06 Lambda=-9.31356596D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01604340 RMS(Int)= 0.00020426 Iteration 2 RMS(Cart)= 0.00019384 RMS(Int)= 0.00007775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08192 0.00004 0.00000 0.00016 0.00016 2.08208 R2 2.64324 -0.00003 0.00000 -0.00137 -0.00134 2.64191 R3 2.61019 -0.00007 0.00000 0.00119 0.00119 2.61139 R4 2.08176 0.00007 0.00000 0.00052 0.00052 2.08228 R5 2.60941 -0.00004 0.00000 0.00165 0.00168 2.61110 R6 2.07932 0.00037 0.00000 0.00257 0.00258 2.08190 R7 2.07666 -0.00004 0.00000 -0.00054 -0.00054 2.07612 R8 4.01506 0.00033 0.00000 -0.00474 -0.00490 4.01016 R9 4.57318 0.00027 0.00000 -0.03630 -0.03632 4.53686 R10 4.48299 -0.00002 0.00000 0.00722 0.00710 4.49008 R11 4.38931 -0.00009 0.00000 -0.00443 -0.00428 4.38503 R12 2.08055 -0.00007 0.00000 -0.00028 -0.00028 2.08027 R13 2.07660 -0.00002 0.00000 0.00013 0.00013 2.07673 R14 4.00562 0.00082 0.00000 -0.00469 -0.00465 4.00097 R15 2.08181 -0.00075 0.00000 -0.00560 -0.00550 2.07631 R16 2.07219 0.00184 0.00000 -0.00048 -0.00042 2.07177 R17 2.61216 -0.00067 0.00000 0.00018 0.00015 2.61231 R18 2.06978 0.00318 0.00000 0.00111 0.00111 2.07090 R19 2.07719 0.00085 0.00000 0.00369 0.00369 2.08088 A1 2.06604 -0.00005 0.00000 0.00011 0.00014 2.06618 A2 2.08898 0.00003 0.00000 -0.00040 -0.00037 2.08862 A3 2.11410 0.00002 0.00000 -0.00033 -0.00041 2.11369 A4 2.06705 -0.00004 0.00000 -0.00076 -0.00075 2.06630 A5 2.11316 -0.00002 0.00000 0.00178 0.00173 2.11488 A6 2.08920 0.00006 0.00000 -0.00100 -0.00097 2.08823 A7 2.12028 -0.00027 0.00000 -0.00635 -0.00635 2.11393 A8 2.09621 0.00015 0.00000 0.00151 0.00148 2.09769 A9 1.72179 0.00030 0.00000 0.00680 0.00675 1.72854 A10 1.54585 0.00002 0.00000 0.01420 0.01424 1.56010 A11 2.00097 0.00009 0.00000 -0.00004 -0.00008 2.00090 A12 2.01103 0.00021 0.00000 0.00789 0.00777 2.01880 A13 1.77665 -0.00003 0.00000 -0.00031 -0.00031 1.77634 A14 1.49348 -0.00012 0.00000 -0.00971 -0.00971 1.48377 A15 1.39042 0.00014 0.00000 0.00488 0.00472 1.39514 A16 2.11567 0.00008 0.00000 0.00112 0.00109 2.11677 A17 2.09637 -0.00008 0.00000 -0.00195 -0.00192 2.09445 A18 1.73324 0.00015 0.00000 -0.00074 -0.00077 1.73248 A19 1.99994 0.00008 0.00000 0.00107 0.00107 2.00101 A20 1.55091 -0.00026 0.00000 0.00110 0.00108 1.55199 A21 1.77740 -0.00010 0.00000 -0.00063 -0.00059 1.77681 A22 1.56244 0.00019 0.00000 0.00715 0.00713 1.56957 A23 1.91535 0.00012 0.00000 0.00239 0.00218 1.91753 A24 2.07347 -0.00035 0.00000 -0.01935 -0.01930 2.05417 A25 1.70576 0.00007 0.00000 0.01340 0.01328 1.71903 A26 2.00073 0.00071 0.00000 0.01104 0.01106 2.01179 A27 2.10143 -0.00029 0.00000 -0.00482 -0.00477 2.09666 A28 2.09774 -0.00029 0.00000 -0.00207 -0.00212 2.09563 A29 1.91974 -0.00006 0.00000 0.00015 -0.00011 1.91963 A30 1.58236 -0.00005 0.00000 0.00660 0.00677 1.58914 A31 1.58058 0.00001 0.00000 -0.00161 -0.00154 1.57904 A32 2.09707 -0.00013 0.00000 -0.00737 -0.00738 2.08969 A33 2.09809 -0.00020 0.00000 0.00152 0.00156 2.09965 A34 2.00312 0.00041 0.00000 0.00404 0.00403 2.00715 D1 0.00578 0.00003 0.00000 -0.00710 -0.00712 -0.00134 D2 -2.95763 0.00003 0.00000 -0.00708 -0.00704 -2.96467 D3 2.96737 0.00003 0.00000 -0.01107 -0.01112 2.95625 D4 0.00397 0.00003 0.00000 -0.01105 -0.01105 -0.00708 D5 -2.72535 -0.00001 0.00000 0.00212 0.00211 -2.72324 D6 -0.00158 0.00024 0.00000 0.00304 0.00303 0.00145 D7 1.91120 0.00019 0.00000 0.00103 0.00108 1.91227 D8 0.59857 0.00000 0.00000 0.00609 0.00612 0.60469 D9 -2.96084 0.00024 0.00000 0.00700 0.00704 -2.95381 D10 -1.04806 0.00019 0.00000 0.00500 0.00508 -1.04298 D11 -0.58731 -0.00005 0.00000 -0.01164 -0.01163 -0.59894 D12 2.95621 -0.00001 0.00000 0.00263 0.00253 2.95874 D13 1.05206 -0.00023 0.00000 -0.00207 -0.00215 1.04991 D14 1.48938 0.00013 0.00000 0.00570 0.00556 1.49493 D15 2.73470 -0.00004 0.00000 -0.01165 -0.01158 2.72313 D16 -0.00497 0.00000 0.00000 0.00262 0.00259 -0.00238 D17 -1.90911 -0.00022 0.00000 -0.00208 -0.00210 -1.91121 D18 -1.47180 0.00014 0.00000 0.00569 0.00561 -1.46619 D19 2.13853 -0.00006 0.00000 0.00095 0.00071 2.13924 D20 -1.38460 -0.00008 0.00000 -0.01216 -0.01228 -1.39689 D21 0.30870 -0.00007 0.00000 -0.01994 -0.02017 0.28854 D22 -3.07486 0.00052 0.00000 0.03418 0.03411 -3.04075 D23 -0.93991 0.00031 0.00000 0.03246 0.03243 -0.90749 D24 1.05509 0.00026 0.00000 0.03028 0.03024 1.08533 D25 -3.09314 0.00006 0.00000 0.02856 0.02856 -3.06459 D26 0.88112 0.00003 0.00000 0.02686 0.02681 0.90794 D27 -1.25866 0.00021 0.00000 0.03197 0.03192 -1.22673 D28 3.02123 -0.00020 0.00000 0.02785 0.02781 3.04904 D29 -1.23895 -0.00002 0.00000 0.02558 0.02557 -1.21338 D30 2.90445 0.00016 0.00000 0.03069 0.03068 2.93513 D31 0.90115 -0.00025 0.00000 0.02657 0.02657 0.92772 D32 3.03884 -0.00003 0.00000 0.02429 0.02428 3.06312 D33 0.89906 0.00014 0.00000 0.02940 0.02939 0.92845 D34 -1.10424 -0.00026 0.00000 0.02528 0.02528 -1.07896 D35 0.03453 -0.00021 0.00000 -0.03528 -0.03526 -0.00073 D36 1.83288 -0.00039 0.00000 -0.03058 -0.03055 1.80233 D37 -1.76209 -0.00008 0.00000 -0.03412 -0.03403 -1.79611 D38 0.48277 -0.00012 0.00000 -0.02916 -0.02925 0.45351 D39 2.28112 -0.00029 0.00000 -0.02446 -0.02454 2.25657 D40 -1.31385 0.00002 0.00000 -0.02799 -0.02802 -1.34187 D41 1.80696 -0.00004 0.00000 -0.02703 -0.02716 1.77980 D42 -2.67787 -0.00021 0.00000 -0.02233 -0.02246 -2.70033 D43 0.01035 0.00010 0.00000 -0.02586 -0.02593 -0.01559 D44 -1.78449 0.00048 0.00000 -0.01367 -0.01367 -1.79816 D45 0.01386 0.00031 0.00000 -0.00897 -0.00896 0.00490 D46 2.70208 0.00062 0.00000 -0.01250 -0.01244 2.68965 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.056361 0.001800 NO RMS Displacement 0.016021 0.001200 NO Predicted change in Energy=-4.356842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261872 -1.343961 -0.701485 2 1 0 -1.031008 -1.934150 -1.224976 3 6 0 -0.259660 -1.346219 0.696548 4 1 0 -1.027954 -1.937087 1.220733 5 6 0 0.537010 -0.472875 1.411934 6 1 0 1.528903 -0.171446 1.039081 7 6 0 0.526978 -0.461971 -1.415219 8 1 0 1.519467 -0.157645 -1.048910 9 1 0 0.403805 -0.366338 2.497249 10 1 0 0.384650 -0.350904 -2.499246 11 6 0 -0.253559 1.361849 0.696368 12 1 0 0.523935 1.909804 1.246341 13 1 0 -1.185362 1.191615 1.248376 14 6 0 -0.257943 1.364164 -0.685998 15 1 0 -1.196828 1.199847 -1.226765 16 1 0 0.507739 1.926252 -1.243067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101788 0.000000 3 C 1.398037 2.152416 0.000000 4 H 2.152580 2.445712 1.101894 0.000000 5 C 2.421475 3.398131 1.381734 2.151647 0.000000 6 H 2.758847 3.845286 2.167113 3.112555 1.101694 7 C 1.381886 2.151935 2.420796 3.397355 2.827192 8 H 2.168229 3.113180 2.761272 3.847992 2.668398 9 H 3.410391 4.286219 2.154733 2.479250 1.098636 10 H 2.153160 2.476796 3.408649 4.283651 3.916046 11 C 3.045565 3.893533 2.708075 3.428939 2.122086 12 H 3.872790 4.827135 3.393814 4.148202 2.388463 13 H 3.329254 3.988947 2.757179 3.132780 2.400800 14 C 2.708172 3.430307 3.042632 3.889318 2.899652 15 H 2.760620 3.138381 3.325638 3.982350 3.573084 16 H 3.402926 4.155812 3.880731 4.832603 3.578506 6 7 8 9 10 6 H 0.000000 7 C 2.666805 0.000000 8 H 2.088058 1.100832 0.000000 9 H 1.852047 3.915574 3.723372 0.000000 10 H 3.723074 1.098957 1.851656 4.996555 0.000000 11 C 2.376050 2.897301 2.915215 2.581071 3.681410 12 H 2.320456 3.565000 3.245552 2.600004 4.377170 13 H 3.044498 3.572281 3.796594 2.551930 4.346144 14 C 2.920071 2.117223 2.367867 3.683151 2.577257 15 H 3.800541 2.401804 3.041822 4.345485 2.554430 16 H 3.263635 2.394497 2.324633 4.388250 2.603569 11 12 13 14 15 11 C 0.000000 12 H 1.098736 0.000000 13 H 1.096335 1.854048 0.000000 14 C 1.382374 2.154759 2.152134 0.000000 15 H 2.148125 3.095370 2.475181 1.095872 0.000000 16 H 2.158595 2.489515 3.100576 1.101153 1.852965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248677 -0.708608 -0.287444 2 1 0 -1.827425 -1.237426 -1.061613 3 6 0 -1.257270 0.689399 -0.290146 4 1 0 -1.841435 1.208240 -1.067143 5 6 0 -0.396579 1.411493 0.514205 6 1 0 -0.105137 1.043433 1.510862 7 6 0 -0.372798 -1.415599 0.514184 8 1 0 -0.081804 -1.044494 1.508887 9 1 0 -0.293384 2.496816 0.378466 10 1 0 -0.255176 -2.499592 0.376959 11 6 0 1.450513 0.701572 -0.252288 12 1 0 1.986813 1.256707 0.529650 13 1 0 1.288742 1.249588 -1.187947 14 6 0 1.459118 -0.680776 -0.251813 15 1 0 1.308279 -1.225514 -1.190665 16 1 0 2.014685 -1.232641 0.522350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743242 3.8625848 2.4579315 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 142.2290912593 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000073 -0.000635 0.007449 Ang= -0.86 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) = 0.111694081982 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 -0.000291845 0.000546482 0.000417745 2 1 0.000152191 -0.000155862 -0.000025203 3 6 0.000071024 -0.000058397 0.000042878 4 1 0.000132163 -0.000117123 -0.000034896 5 6 0.000674629 -0.000437107 -0.000474945 6 1 -0.000592280 0.000118470 0.000216794 7 6 0.000253469 -0.000342310 -0.000202821 8 1 -0.000014496 -0.000007001 0.000020694 9 1 -0.000317768 0.000054989 -0.000002952 10 1 -0.000148849 0.000099611 0.000041996 11 6 0.001988667 -0.000195286 -0.000763048 12 1 0.000746978 0.000707881 0.000356460 13 1 -0.001971639 -0.000334957 0.001068356 14 6 0.001516970 0.001392605 0.000198652 15 1 -0.002322632 -0.000649379 -0.001600143 16 1 0.000123417 -0.000622615 0.000740435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322632 RMS 0.000747272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876882 RMS 0.000395760 Search for a saddle point. Step number 29 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 14 16 17 18 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14936 0.00059 0.00776 0.01034 0.01092 Eigenvalues --- 0.01426 0.01529 0.01640 0.01899 0.01940 Eigenvalues --- 0.02014 0.02361 0.02731 0.03154 0.03358 Eigenvalues --- 0.03561 0.04601 0.04789 0.05056 0.05318 Eigenvalues --- 0.05869 0.06407 0.07718 0.07832 0.10455 Eigenvalues --- 0.12000 0.12477 0.13728 0.23124 0.25699 Eigenvalues --- 0.29228 0.34849 0.34913 0.35564 0.36348 Eigenvalues --- 0.37331 0.45332 0.53090 0.61448 0.67948 Eigenvalues --- 1.09201 1.40255 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60665 0.42870 -0.22915 0.18428 -0.16568 D42 D11 A24 R10 D5 1 -0.15655 0.15400 -0.15251 0.15026 -0.13867 RFO step: Lambda0=1.548042250D-11 Lambda=-4.40663164D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01567226 RMS(Int)= 0.00018194 Iteration 2 RMS(Cart)= 0.00019096 RMS(Int)= 0.00007229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08208 -0.00001 0.00000 -0.00028 -0.00028 2.08180 R2 2.64191 -0.00015 0.00000 -0.00021 -0.00019 2.64172 R3 2.61139 0.00001 0.00000 0.00066 0.00066 2.61204 R4 2.08228 -0.00005 0.00000 -0.00052 -0.00052 2.08176 R5 2.61110 -0.00014 0.00000 -0.00045 -0.00042 2.61068 R6 2.08190 -0.00024 0.00000 -0.00338 -0.00331 2.07859 R7 2.07612 0.00004 0.00000 0.00058 0.00058 2.07670 R8 4.01016 0.00004 0.00000 0.00230 0.00207 4.01223 R9 4.53686 0.00054 0.00000 -0.00342 -0.00334 4.53351 R10 4.49008 -0.00036 0.00000 -0.01674 -0.01682 4.47327 R11 4.38503 0.00001 0.00000 -0.02178 -0.02168 4.36334 R12 2.08027 -0.00001 0.00000 0.00039 0.00039 2.08066 R13 2.07673 -0.00001 0.00000 -0.00021 -0.00021 2.07652 R14 4.00097 0.00000 0.00000 -0.00701 -0.00699 3.99398 R15 2.07631 0.00095 0.00000 0.00774 0.00777 2.08409 R16 2.07177 0.00185 0.00000 0.00207 0.00212 2.07389 R17 2.61231 0.00057 0.00000 0.00019 0.00017 2.61248 R18 2.07090 0.00288 0.00000 0.00392 0.00392 2.07482 R19 2.08088 -0.00061 0.00000 -0.00365 -0.00365 2.07722 A1 2.06618 -0.00003 0.00000 0.00244 0.00246 2.06864 A2 2.08862 -0.00004 0.00000 0.00001 0.00004 2.08866 A3 2.11369 0.00010 0.00000 -0.00124 -0.00132 2.11237 A4 2.06630 0.00000 0.00000 0.00073 0.00074 2.06704 A5 2.11488 -0.00004 0.00000 -0.00207 -0.00211 2.11277 A6 2.08823 0.00005 0.00000 0.00140 0.00142 2.08965 A7 2.11393 0.00011 0.00000 0.00496 0.00498 2.11891 A8 2.09769 -0.00011 0.00000 -0.00260 -0.00259 2.09510 A9 1.72854 0.00013 0.00000 0.00457 0.00452 1.73306 A10 1.56010 -0.00002 0.00000 0.01605 0.01608 1.57617 A11 2.00090 0.00000 0.00000 0.00075 0.00070 2.00160 A12 2.01880 0.00022 0.00000 -0.01174 -0.01194 2.00686 A13 1.77634 0.00004 0.00000 -0.00315 -0.00318 1.77316 A14 1.48377 -0.00023 0.00000 -0.01464 -0.01458 1.46919 A15 1.39514 0.00040 0.00000 0.02032 0.02026 1.41540 A16 2.11677 -0.00011 0.00000 -0.00243 -0.00244 2.11433 A17 2.09445 0.00010 0.00000 0.00338 0.00341 2.09786 A18 1.73248 0.00005 0.00000 -0.00518 -0.00529 1.72719 A19 2.00101 0.00004 0.00000 -0.00037 -0.00037 2.00063 A20 1.55199 0.00002 0.00000 0.00491 0.00491 1.55689 A21 1.77681 -0.00016 0.00000 -0.00122 -0.00113 1.77568 A22 1.56957 0.00014 0.00000 0.00785 0.00783 1.57740 A23 1.91753 0.00002 0.00000 0.00296 0.00273 1.92026 A24 2.05417 -0.00022 0.00000 -0.00601 -0.00614 2.04804 A25 1.71903 0.00012 0.00000 0.01567 0.01558 1.73461 A26 2.01179 0.00007 0.00000 -0.00476 -0.00479 2.00700 A27 2.09666 -0.00003 0.00000 0.00067 0.00069 2.09735 A28 2.09563 -0.00003 0.00000 0.00067 0.00069 2.09631 A29 1.91963 -0.00020 0.00000 -0.00461 -0.00489 1.91474 A30 1.58914 -0.00007 0.00000 0.00475 0.00490 1.59404 A31 1.57904 0.00005 0.00000 -0.00473 -0.00464 1.57440 A32 2.08969 0.00025 0.00000 0.00438 0.00439 2.09409 A33 2.09965 -0.00027 0.00000 -0.00120 -0.00119 2.09846 A34 2.00715 0.00013 0.00000 -0.00121 -0.00122 2.00593 D1 -0.00134 -0.00002 0.00000 -0.00572 -0.00573 -0.00708 D2 -2.96467 -0.00008 0.00000 -0.00627 -0.00624 -2.97091 D3 2.95625 0.00019 0.00000 0.00179 0.00172 2.95797 D4 -0.00708 0.00013 0.00000 0.00123 0.00122 -0.00586 D5 -2.72324 0.00009 0.00000 -0.00096 -0.00099 -2.72423 D6 0.00145 0.00017 0.00000 0.00061 0.00061 0.00206 D7 1.91227 0.00005 0.00000 -0.00306 -0.00303 1.90924 D8 0.60469 -0.00013 0.00000 -0.00881 -0.00878 0.59591 D9 -2.95381 -0.00005 0.00000 -0.00724 -0.00718 -2.96098 D10 -1.04298 -0.00016 0.00000 -0.01091 -0.01082 -1.05380 D11 -0.59894 -0.00004 0.00000 0.00060 0.00055 -0.59839 D12 2.95874 -0.00001 0.00000 -0.00830 -0.00838 2.95036 D13 1.04991 -0.00012 0.00000 -0.00657 -0.00658 1.04333 D14 1.49493 0.00026 0.00000 -0.00093 -0.00106 1.49387 D15 2.72313 -0.00009 0.00000 0.00011 0.00011 2.72323 D16 -0.00238 -0.00007 0.00000 -0.00878 -0.00882 -0.01120 D17 -1.91121 -0.00017 0.00000 -0.00706 -0.00702 -1.91823 D18 -1.46619 0.00020 0.00000 -0.00141 -0.00150 -1.46768 D19 2.13924 0.00018 0.00000 -0.00653 -0.00670 2.13254 D20 -1.39689 0.00013 0.00000 0.00108 0.00097 -1.39591 D21 0.28854 -0.00004 0.00000 -0.02251 -0.02252 0.26602 D22 -3.04075 0.00009 0.00000 0.02416 0.02413 -3.01662 D23 -0.90749 0.00012 0.00000 0.02891 0.02890 -0.87858 D24 1.08533 0.00015 0.00000 0.02636 0.02636 1.11169 D25 -3.06459 0.00018 0.00000 0.03111 0.03113 -3.03346 D26 0.90794 0.00003 0.00000 0.03401 0.03397 0.94190 D27 -1.22673 -0.00016 0.00000 0.02827 0.02824 -1.19849 D28 3.04904 -0.00029 0.00000 0.02951 0.02950 3.07855 D29 -1.21338 0.00013 0.00000 0.03600 0.03599 -1.17740 D30 2.93513 -0.00005 0.00000 0.03027 0.03026 2.96540 D31 0.92772 -0.00019 0.00000 0.03151 0.03152 0.95925 D32 3.06312 0.00010 0.00000 0.03538 0.03537 3.09848 D33 0.92845 -0.00009 0.00000 0.02965 0.02964 0.95809 D34 -1.07896 -0.00022 0.00000 0.03089 0.03090 -1.04806 D35 -0.00073 -0.00013 0.00000 -0.03647 -0.03641 -0.03715 D36 1.80233 -0.00022 0.00000 -0.03135 -0.03131 1.77102 D37 -1.79611 0.00008 0.00000 -0.02674 -0.02664 -1.82276 D38 0.45351 -0.00009 0.00000 -0.02838 -0.02847 0.42504 D39 2.25657 -0.00019 0.00000 -0.02326 -0.02337 2.23321 D40 -1.34187 0.00011 0.00000 -0.01865 -0.01870 -1.36057 D41 1.77980 0.00006 0.00000 -0.02429 -0.02436 1.75543 D42 -2.70033 -0.00004 0.00000 -0.01917 -0.01926 -2.71959 D43 -0.01559 0.00026 0.00000 -0.01456 -0.01459 -0.03018 D44 -1.79816 0.00012 0.00000 -0.03439 -0.03437 -1.83252 D45 0.00490 0.00002 0.00000 -0.02927 -0.02926 -0.02435 D46 2.68965 0.00033 0.00000 -0.02466 -0.02459 2.66505 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.056964 0.001800 NO RMS Displacement 0.015682 0.001200 NO Predicted change in Energy=-2.253902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261104 -1.341076 -0.704806 2 1 0 -1.024125 -1.932008 -1.236037 3 6 0 -0.264470 -1.348927 0.693106 4 1 0 -1.034857 -1.940837 1.212447 5 6 0 0.531424 -0.478563 1.412548 6 1 0 1.523580 -0.174541 1.047764 7 6 0 0.533686 -0.457375 -1.410463 8 1 0 1.521539 -0.152630 -1.031564 9 1 0 0.388170 -0.370527 2.496742 10 1 0 0.404245 -0.342978 -2.495644 11 6 0 -0.239772 1.364666 0.694445 12 1 0 0.554079 1.913238 1.228437 13 1 0 -1.163813 1.212664 1.266678 14 6 0 -0.270961 1.358409 -0.687652 15 1 0 -1.217380 1.178360 -1.214306 16 1 0 0.478059 1.923063 -1.260731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101639 0.000000 3 C 1.397937 2.153753 0.000000 4 H 2.152734 2.448523 1.101621 0.000000 5 C 2.419755 3.398123 1.381512 2.152097 0.000000 6 H 2.759964 3.846458 2.168429 3.113281 1.099941 7 C 1.382234 2.152148 2.420107 3.397152 2.823091 8 H 2.167255 3.112620 2.755982 3.842971 2.657111 9 H 3.407849 4.285609 2.153209 2.477961 1.098941 10 H 2.155456 2.480296 3.409874 4.286503 3.912611 11 C 3.046210 3.900004 2.713705 3.439016 2.123183 12 H 3.872016 4.832213 3.405631 4.168797 2.398984 13 H 3.350107 4.021450 2.774806 3.156602 2.399031 14 C 2.699558 3.419771 3.039112 3.883161 2.903296 15 H 2.742555 3.116442 3.306574 3.956239 3.564277 16 H 3.392642 4.137480 3.882620 4.830656 3.594033 6 7 8 9 10 6 H 0.000000 7 C 2.665102 0.000000 8 H 2.079444 1.101040 0.000000 9 H 1.851244 3.910879 3.712270 0.000000 10 H 3.719815 1.098845 1.851516 4.992488 0.000000 11 C 2.367151 2.889413 2.895429 2.579434 3.675251 12 H 2.308982 3.547396 3.211135 2.617576 4.356804 13 H 3.032217 3.582962 3.789071 2.535389 4.362785 14 C 2.929503 2.113525 2.369509 3.682939 2.572831 15 H 3.802652 2.404234 3.050673 4.329979 2.566314 16 H 3.289712 2.385791 2.334495 4.403094 2.581744 11 12 13 14 15 11 C 0.000000 12 H 1.102850 0.000000 13 H 1.097454 1.855645 0.000000 14 C 1.382463 2.158685 2.153563 0.000000 15 H 2.152616 3.105657 2.481799 1.097949 0.000000 16 H 2.156339 2.490347 3.096483 1.099219 1.852364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238227 -0.724431 -0.284631 2 1 0 -1.812895 -1.267583 -1.051672 3 6 0 -1.266782 0.673182 -0.294146 4 1 0 -1.857936 1.180432 -1.073122 5 6 0 -0.415879 1.408818 0.507964 6 1 0 -0.117266 1.052749 1.504916 7 6 0 -0.352833 -1.413531 0.522704 8 1 0 -0.064483 -1.026013 1.512135 9 1 0 -0.322393 2.493892 0.361181 10 1 0 -0.220948 -2.497420 0.399215 11 6 0 1.446064 0.715013 -0.240173 12 1 0 1.978003 1.260423 0.557227 13 1 0 1.295627 1.281055 -1.168274 14 6 0 1.460654 -0.667142 -0.265431 15 1 0 1.298722 -1.200367 -1.211444 16 1 0 2.025586 -1.228618 0.492118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789317 3.8642470 2.4610605 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 142.2516549655 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000708 -0.000285 -0.005439 Ang= 0.63 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) = 0.111707857402 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000181938 -0.000198757 0.000066441 2 1 -0.000010478 -0.000057176 0.000077742 3 6 0.000006832 0.000032845 -0.000648873 4 1 0.000065998 -0.000144029 0.000059525 5 6 -0.000595252 0.000486286 0.000642622 6 1 0.000515687 -0.000123251 -0.000134220 7 6 0.000077659 0.000001122 -0.000004126 8 1 0.000020504 0.000011683 -0.000206655 9 1 -0.000019728 -0.000096425 -0.000007441 10 1 -0.000308715 -0.000113300 0.000050500 11 6 0.002124018 0.001230848 0.001119669 12 1 -0.001083053 -0.000731288 -0.001230273 13 1 -0.001275935 -0.000573747 0.000622717 14 6 0.000593215 0.000296763 0.000088090 15 1 -0.001344285 -0.000175920 -0.000454905 16 1 0.001051595 0.000154346 -0.000040812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124018 RMS 0.000620490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572251 RMS 0.000302246 Search for a saddle point. Step number 30 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 14 15 16 17 20 21 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14966 0.00095 0.00741 0.01026 0.01101 Eigenvalues --- 0.01482 0.01510 0.01782 0.01872 0.01978 Eigenvalues --- 0.02092 0.02361 0.02724 0.03131 0.03517 Eigenvalues --- 0.03595 0.04672 0.04799 0.05086 0.05334 Eigenvalues --- 0.05868 0.06485 0.07755 0.07861 0.10532 Eigenvalues --- 0.12011 0.12483 0.13739 0.23508 0.25710 Eigenvalues --- 0.29253 0.34849 0.34914 0.35563 0.36349 Eigenvalues --- 0.37330 0.45246 0.53139 0.61468 0.67851 Eigenvalues --- 1.03557 1.38937 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 -0.61219 -0.41910 0.22804 -0.18158 0.17333 D11 D42 A24 D15 D5 1 -0.16420 0.15197 0.14926 -0.14378 0.14251 RFO step: Lambda0=1.085918200D-07 Lambda=-6.60583032D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01681818 RMS(Int)= 0.00019895 Iteration 2 RMS(Cart)= 0.00020635 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08180 0.00000 0.00000 0.00023 0.00023 2.08202 R2 2.64172 -0.00009 0.00000 0.00001 0.00004 2.64176 R3 2.61204 0.00009 0.00000 -0.00061 -0.00061 2.61144 R4 2.08176 0.00006 0.00000 0.00024 0.00024 2.08200 R5 2.61068 0.00029 0.00000 0.00001 0.00004 2.61072 R6 2.07859 0.00041 0.00000 0.00104 0.00108 2.07967 R7 2.07670 -0.00001 0.00000 -0.00018 -0.00018 2.07651 R8 4.01223 -0.00006 0.00000 -0.00473 -0.00495 4.00729 R9 4.53351 0.00023 0.00000 0.00776 0.00782 4.54133 R10 4.47327 -0.00001 0.00000 -0.00337 -0.00347 4.46980 R11 4.36334 -0.00013 0.00000 0.00523 0.00534 4.36868 R12 2.08066 -0.00005 0.00000 -0.00025 -0.00025 2.08042 R13 2.07652 -0.00003 0.00000 0.00011 0.00011 2.07663 R14 3.99398 0.00019 0.00000 0.00689 0.00692 4.00090 R15 2.08409 -0.00157 0.00000 -0.00362 -0.00356 2.08053 R16 2.07389 0.00126 0.00000 0.00022 0.00028 2.07417 R17 2.61248 0.00051 0.00000 0.00010 0.00007 2.61255 R18 2.07482 0.00141 0.00000 -0.00101 -0.00101 2.07381 R19 2.07722 0.00082 0.00000 0.00141 0.00141 2.07863 A1 2.06864 -0.00014 0.00000 -0.00161 -0.00159 2.06705 A2 2.08866 0.00008 0.00000 -0.00032 -0.00029 2.08836 A3 2.11237 0.00005 0.00000 0.00159 0.00152 2.11389 A4 2.06704 -0.00004 0.00000 -0.00043 -0.00043 2.06661 A5 2.11277 0.00012 0.00000 0.00116 0.00111 2.11389 A6 2.08965 -0.00008 0.00000 -0.00083 -0.00080 2.08885 A7 2.11891 -0.00031 0.00000 -0.00107 -0.00103 2.11788 A8 2.09510 0.00015 0.00000 0.00083 0.00084 2.09595 A9 1.73306 0.00016 0.00000 -0.00265 -0.00271 1.73034 A10 1.57617 0.00005 0.00000 -0.01445 -0.01443 1.56174 A11 2.00160 0.00011 0.00000 -0.00041 -0.00045 2.00115 A12 2.00686 0.00024 0.00000 0.00297 0.00277 2.00963 A13 1.77316 0.00001 0.00000 0.00417 0.00414 1.77730 A14 1.46919 -0.00010 0.00000 0.01502 0.01508 1.48427 A15 1.41540 -0.00026 0.00000 -0.01136 -0.01149 1.40392 A16 2.11433 0.00003 0.00000 0.00150 0.00150 2.11583 A17 2.09786 -0.00011 0.00000 -0.00222 -0.00219 2.09567 A18 1.72719 0.00015 0.00000 0.00533 0.00522 1.73241 A19 2.00063 0.00006 0.00000 0.00029 0.00028 2.00091 A20 1.55689 -0.00010 0.00000 -0.00436 -0.00437 1.55252 A21 1.77568 0.00002 0.00000 -0.00004 0.00005 1.77573 A22 1.57740 0.00015 0.00000 -0.00628 -0.00630 1.57111 A23 1.92026 0.00000 0.00000 -0.00191 -0.00214 1.91812 A24 2.04804 -0.00003 0.00000 0.01079 0.01072 2.05876 A25 1.73461 -0.00008 0.00000 -0.01510 -0.01524 1.71937 A26 2.00700 0.00030 0.00000 0.00212 0.00210 2.00911 A27 2.09735 -0.00013 0.00000 -0.00017 -0.00013 2.09722 A28 2.09631 -0.00013 0.00000 -0.00100 -0.00098 2.09533 A29 1.91474 -0.00002 0.00000 0.00425 0.00393 1.91867 A30 1.59404 0.00004 0.00000 -0.00704 -0.00688 1.58716 A31 1.57440 0.00001 0.00000 0.00256 0.00267 1.57706 A32 2.09409 -0.00020 0.00000 -0.00063 -0.00061 2.09347 A33 2.09846 -0.00006 0.00000 -0.00056 -0.00054 2.09792 A34 2.00593 0.00026 0.00000 0.00127 0.00125 2.00718 D1 -0.00708 0.00008 0.00000 0.00560 0.00558 -0.00149 D2 -2.97091 0.00007 0.00000 0.00634 0.00638 -2.96453 D3 2.95797 0.00004 0.00000 0.00332 0.00324 2.96121 D4 -0.00586 0.00002 0.00000 0.00406 0.00404 -0.00182 D5 -2.72423 0.00008 0.00000 0.00399 0.00396 -2.72027 D6 0.00206 0.00002 0.00000 0.00284 0.00285 0.00491 D7 1.90924 0.00010 0.00000 0.00556 0.00560 1.91484 D8 0.59591 0.00015 0.00000 0.00642 0.00645 0.60236 D9 -2.96098 0.00009 0.00000 0.00527 0.00534 -2.95564 D10 -1.05380 0.00017 0.00000 0.00799 0.00809 -1.04571 D11 -0.59839 -0.00010 0.00000 0.00504 0.00500 -0.59339 D12 2.95036 0.00002 0.00000 0.00701 0.00691 2.95726 D13 1.04333 -0.00015 0.00000 0.00341 0.00338 1.04671 D14 1.49387 0.00012 0.00000 -0.00192 -0.00208 1.49179 D15 2.72323 -0.00012 0.00000 0.00575 0.00577 2.72900 D16 -0.01120 0.00000 0.00000 0.00771 0.00767 -0.00353 D17 -1.91823 -0.00017 0.00000 0.00411 0.00414 -1.91408 D18 -1.46768 0.00010 0.00000 -0.00121 -0.00131 -1.46900 D19 2.13254 -0.00015 0.00000 0.00559 0.00541 2.13794 D20 -1.39591 -0.00025 0.00000 0.00401 0.00389 -1.39202 D21 0.26602 -0.00020 0.00000 0.02351 0.02340 0.28942 D22 -3.01662 0.00031 0.00000 -0.02666 -0.02668 -3.04330 D23 -0.87858 0.00023 0.00000 -0.03004 -0.03005 -0.90863 D24 1.11169 0.00009 0.00000 -0.02799 -0.02800 1.08370 D25 -3.03346 0.00001 0.00000 -0.03138 -0.03136 -3.06482 D26 0.94190 -0.00015 0.00000 -0.03498 -0.03501 0.90689 D27 -1.19849 0.00005 0.00000 -0.03228 -0.03231 -1.23080 D28 3.07855 -0.00021 0.00000 -0.03351 -0.03352 3.04502 D29 -1.17740 -0.00017 0.00000 -0.03616 -0.03616 -1.21356 D30 2.96540 0.00003 0.00000 -0.03346 -0.03346 2.93193 D31 0.95925 -0.00023 0.00000 -0.03469 -0.03468 0.92457 D32 3.09848 -0.00021 0.00000 -0.03548 -0.03549 3.06300 D33 0.95809 -0.00001 0.00000 -0.03278 -0.03278 0.92531 D34 -1.04806 -0.00027 0.00000 -0.03401 -0.03400 -1.08206 D35 -0.03715 0.00000 0.00000 0.03792 0.03796 0.00082 D36 1.77102 -0.00006 0.00000 0.03161 0.03165 1.80266 D37 -1.82276 0.00002 0.00000 0.03211 0.03221 -1.79055 D38 0.42504 0.00007 0.00000 0.03202 0.03191 0.45695 D39 2.23321 0.00001 0.00000 0.02570 0.02559 2.25880 D40 -1.36057 0.00010 0.00000 0.02621 0.02616 -1.33441 D41 1.75543 0.00012 0.00000 0.02861 0.02852 1.78395 D42 -2.71959 0.00006 0.00000 0.02230 0.02220 -2.69739 D43 -0.03018 0.00015 0.00000 0.02280 0.02277 -0.00741 D44 -1.83252 0.00028 0.00000 0.03156 0.03159 -1.80093 D45 -0.02435 0.00022 0.00000 0.02525 0.02527 0.00091 D46 2.66505 0.00031 0.00000 0.02575 0.02584 2.69089 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.063483 0.001800 NO RMS Displacement 0.016812 0.001200 NO Predicted change in Energy=-3.382879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263948 -1.343451 -0.701066 2 1 0 -1.032225 -1.934515 -1.224773 3 6 0 -0.258905 -1.347909 0.696875 4 1 0 -1.024456 -1.941303 1.221908 5 6 0 0.537171 -0.473112 1.410754 6 1 0 1.524534 -0.162462 1.036935 7 6 0 0.525590 -0.462415 -1.415270 8 1 0 1.518671 -0.160003 -1.048746 9 1 0 0.404218 -0.368106 2.496459 10 1 0 0.383348 -0.349821 -2.499096 11 6 0 -0.252832 1.360645 0.696590 12 1 0 0.524428 1.911009 1.248947 13 1 0 -1.186630 1.193461 1.248676 14 6 0 -0.257077 1.364585 -0.685901 15 1 0 -1.195241 1.201236 -1.231320 16 1 0 0.511653 1.923099 -1.240008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101759 0.000000 3 C 1.397957 2.152872 0.000000 4 H 2.152587 2.446703 1.101747 0.000000 5 C 2.420551 3.397750 1.381532 2.151726 0.000000 6 H 2.759357 3.846103 2.168312 3.113814 1.100513 7 C 1.381912 2.151779 2.420885 3.397714 2.826068 8 H 2.167755 3.112386 2.760089 3.846608 2.666556 9 H 3.409093 4.285391 2.153660 2.478011 1.098844 10 H 2.153881 2.477701 3.409237 4.284927 3.914816 11 C 3.043961 3.893221 2.708560 3.431359 2.120565 12 H 3.874997 4.830167 3.396901 4.152118 2.389639 13 H 3.329979 3.990742 2.761108 3.139070 2.403169 14 C 2.708087 3.431516 3.044617 3.893264 2.898951 15 H 2.761142 3.139992 3.330585 3.990369 3.575646 16 H 3.400348 4.155115 3.878759 4.832626 3.573376 6 7 8 9 10 6 H 0.000000 7 C 2.664802 0.000000 8 H 2.085691 1.100910 0.000000 9 H 1.851380 3.914747 3.722068 0.000000 10 H 3.720339 1.098904 1.851622 4.995632 0.000000 11 C 2.365316 2.896453 2.914926 2.580663 3.680058 12 H 2.311805 3.568080 3.249155 2.600980 4.379393 13 H 3.038712 3.573546 3.798509 2.554652 4.346532 14 C 2.911043 2.117186 2.368398 3.683333 2.576239 15 H 3.794974 2.400590 3.041649 4.349418 2.550486 16 H 3.249610 2.391985 2.321634 4.384330 2.601525 11 12 13 14 15 11 C 0.000000 12 H 1.100969 0.000000 13 H 1.097601 1.855423 0.000000 14 C 1.382502 2.157073 2.153123 0.000000 15 H 2.151832 3.100446 2.480023 1.097414 0.000000 16 H 2.156665 2.489018 3.100014 1.099963 1.853281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247479 -0.709432 -0.287963 2 1 0 -1.827322 -1.239354 -1.060516 3 6 0 -1.259559 0.688473 -0.288514 4 1 0 -1.847441 1.207265 -1.062527 5 6 0 -0.397335 1.410220 0.514156 6 1 0 -0.095404 1.041963 1.506303 7 6 0 -0.371213 -1.415727 0.513903 8 1 0 -0.081590 -1.043681 1.508740 9 1 0 -0.296771 2.495954 0.378044 10 1 0 -0.251215 -2.499470 0.377189 11 6 0 1.448731 0.702991 -0.253090 12 1 0 1.987625 1.261377 0.527890 13 1 0 1.288709 1.250504 -1.190827 14 6 0 1.460201 -0.679463 -0.251808 15 1 0 1.310003 -1.229428 -1.189517 16 1 0 2.013328 -1.227507 0.525120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766986 3.8627163 2.4580417 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 142.2335120862 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000636 -0.000027 0.004941 Ang= -0.57 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) = 0.111672874007 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000055575 0.000160033 0.000103299 2 1 0.000042665 -0.000078165 0.000030591 3 6 0.000052359 0.000017544 -0.000302892 4 1 0.000115055 -0.000156079 0.000024240 5 6 -0.000101680 -0.000016351 0.000219018 6 1 0.000294344 -0.000264899 0.000000662 7 6 0.000231417 -0.000261212 -0.000083490 8 1 -0.000023556 0.000011866 -0.000035753 9 1 -0.000197038 0.000035641 -0.000027571 10 1 -0.000186220 0.000014609 0.000038762 11 6 0.001474578 0.000785265 0.000187067 12 1 -0.000197575 -0.000092767 -0.000511320 13 1 -0.001217603 -0.000356515 0.000616557 14 6 0.000725211 0.000655160 0.000274330 15 1 -0.001500223 -0.000401277 -0.000763568 16 1 0.000543843 -0.000052853 0.000230069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500223 RMS 0.000458851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721746 RMS 0.000237039 Search for a saddle point. Step number 31 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15111 0.00157 0.00634 0.01027 0.01105 Eigenvalues --- 0.01464 0.01501 0.01797 0.01890 0.02032 Eigenvalues --- 0.02290 0.02366 0.02774 0.03131 0.03499 Eigenvalues --- 0.03599 0.04771 0.04997 0.05259 0.05520 Eigenvalues --- 0.05878 0.06490 0.07773 0.07854 0.10594 Eigenvalues --- 0.12026 0.12482 0.13751 0.23887 0.25758 Eigenvalues --- 0.29217 0.34849 0.34915 0.35563 0.36349 Eigenvalues --- 0.37330 0.45257 0.53388 0.61497 0.67807 Eigenvalues --- 0.98598 1.38144 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60561 0.42614 -0.22650 0.18489 -0.17092 D11 A24 A12 D42 D15 1 0.16705 -0.15279 -0.14744 -0.14717 0.14578 RFO step: Lambda0=5.887397889D-08 Lambda=-1.06368893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237801 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00000 0.00000 0.00001 0.00001 2.08204 R2 2.64176 -0.00008 0.00000 -0.00040 -0.00041 2.64135 R3 2.61144 0.00000 0.00000 0.00000 0.00000 2.61143 R4 2.08200 0.00002 0.00000 0.00018 0.00018 2.08218 R5 2.61072 0.00007 0.00000 0.00013 0.00013 2.61085 R6 2.07967 0.00020 0.00000 0.00053 0.00053 2.08020 R7 2.07651 0.00000 0.00000 -0.00004 -0.00004 2.07648 R8 4.00729 0.00005 0.00000 -0.00058 -0.00058 4.00671 R9 4.54133 0.00029 0.00000 -0.00234 -0.00234 4.53900 R10 4.46980 0.00003 0.00000 -0.00857 -0.00857 4.46123 R11 4.36868 0.00004 0.00000 -0.01381 -0.01381 4.35487 R12 2.08042 -0.00003 0.00000 -0.00005 -0.00005 2.08036 R13 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R14 4.00090 0.00018 0.00000 -0.00043 -0.00043 4.00047 R15 2.08053 -0.00041 0.00000 -0.00278 -0.00278 2.07775 R16 2.07417 0.00116 0.00000 0.00122 0.00122 2.07539 R17 2.61255 0.00029 0.00000 0.00033 0.00033 2.61288 R18 2.07381 0.00172 0.00000 0.00146 0.00146 2.07527 R19 2.07863 0.00024 0.00000 0.00086 0.00086 2.07949 A1 2.06705 -0.00007 0.00000 -0.00018 -0.00018 2.06687 A2 2.08836 0.00003 0.00000 0.00027 0.00027 2.08864 A3 2.11389 0.00005 0.00000 0.00020 0.00020 2.11409 A4 2.06661 -0.00001 0.00000 -0.00038 -0.00038 2.06624 A5 2.11389 0.00003 0.00000 0.00124 0.00123 2.11512 A6 2.08885 -0.00001 0.00000 -0.00064 -0.00064 2.08821 A7 2.11788 -0.00014 0.00000 0.00059 0.00059 2.11847 A8 2.09595 0.00005 0.00000 -0.00024 -0.00024 2.09570 A9 1.73034 0.00013 0.00000 0.00198 0.00197 1.73232 A10 1.56174 0.00004 0.00000 0.00386 0.00386 1.56560 A11 2.00115 0.00007 0.00000 0.00011 0.00010 2.00126 A12 2.00963 0.00021 0.00000 -0.00443 -0.00443 2.00520 A13 1.77730 -0.00002 0.00000 0.00114 0.00114 1.77845 A14 1.48427 -0.00016 0.00000 -0.00093 -0.00093 1.48334 A15 1.40392 -0.00002 0.00000 0.00555 0.00555 1.40947 A16 2.11583 -0.00002 0.00000 -0.00065 -0.00065 2.11517 A17 2.09567 -0.00002 0.00000 -0.00015 -0.00015 2.09552 A18 1.73241 0.00009 0.00000 0.00074 0.00074 1.73315 A19 2.00091 0.00005 0.00000 0.00047 0.00047 2.00139 A20 1.55252 -0.00006 0.00000 0.00069 0.00069 1.55322 A21 1.77573 -0.00007 0.00000 -0.00064 -0.00064 1.77510 A22 1.57111 0.00010 0.00000 0.00036 0.00036 1.57146 A23 1.91812 0.00002 0.00000 0.00112 0.00111 1.91924 A24 2.05876 -0.00011 0.00000 -0.00084 -0.00084 2.05792 A25 1.71937 0.00001 0.00000 0.00257 0.00258 1.72195 A26 2.00911 0.00019 0.00000 0.00112 0.00112 2.01023 A27 2.09722 -0.00010 0.00000 -0.00174 -0.00174 2.09548 A28 2.09533 -0.00006 0.00000 0.00060 0.00060 2.09594 A29 1.91867 -0.00009 0.00000 -0.00035 -0.00035 1.91832 A30 1.58716 0.00001 0.00000 0.00116 0.00116 1.58832 A31 1.57706 0.00004 0.00000 -0.00144 -0.00144 1.57562 A32 2.09347 0.00000 0.00000 -0.00058 -0.00058 2.09289 A33 2.09792 -0.00015 0.00000 -0.00093 -0.00093 2.09699 A34 2.00718 0.00019 0.00000 0.00194 0.00194 2.00912 D1 -0.00149 0.00003 0.00000 0.00155 0.00155 0.00006 D2 -2.96453 0.00000 0.00000 0.00025 0.00026 -2.96427 D3 2.96121 0.00008 0.00000 0.00345 0.00345 2.96466 D4 -0.00182 0.00005 0.00000 0.00215 0.00215 0.00033 D5 -2.72027 0.00004 0.00000 0.00285 0.00285 -2.71742 D6 0.00491 0.00008 0.00000 0.00204 0.00204 0.00695 D7 1.91484 0.00006 0.00000 0.00171 0.00171 1.91655 D8 0.60236 0.00000 0.00000 0.00098 0.00098 0.60334 D9 -2.95564 0.00004 0.00000 0.00017 0.00017 -2.95547 D10 -1.04571 0.00002 0.00000 -0.00017 -0.00016 -1.04587 D11 -0.59339 -0.00010 0.00000 -0.00013 -0.00013 -0.59352 D12 2.95726 -0.00004 0.00000 -0.00144 -0.00144 2.95582 D13 1.04671 -0.00011 0.00000 -0.00407 -0.00407 1.04264 D14 1.49179 0.00013 0.00000 -0.00264 -0.00264 1.48915 D15 2.72900 -0.00013 0.00000 -0.00147 -0.00147 2.72753 D16 -0.00353 -0.00007 0.00000 -0.00279 -0.00279 -0.00632 D17 -1.91408 -0.00014 0.00000 -0.00541 -0.00541 -1.91949 D18 -1.46900 0.00010 0.00000 -0.00398 -0.00398 -1.47298 D19 2.13794 -0.00001 0.00000 -0.00204 -0.00204 2.13590 D20 -1.39202 -0.00006 0.00000 -0.00088 -0.00088 -1.39290 D21 0.28942 -0.00012 0.00000 -0.00423 -0.00422 0.28519 D22 -3.04330 0.00022 0.00000 0.00651 0.00651 -3.03679 D23 -0.90863 0.00017 0.00000 0.00502 0.00502 -0.90361 D24 1.08370 0.00014 0.00000 0.00568 0.00568 1.08938 D25 -3.06482 0.00008 0.00000 0.00419 0.00419 -3.06063 D26 0.90689 -0.00001 0.00000 0.00138 0.00138 0.90827 D27 -1.23080 0.00001 0.00000 0.00159 0.00159 -1.22921 D28 3.04502 -0.00018 0.00000 -0.00034 -0.00034 3.04468 D29 -1.21356 0.00001 0.00000 0.00186 0.00186 -1.21170 D30 2.93193 0.00003 0.00000 0.00207 0.00207 2.93400 D31 0.92457 -0.00016 0.00000 0.00014 0.00014 0.92471 D32 3.06300 -0.00003 0.00000 0.00127 0.00127 3.06427 D33 0.92531 0.00000 0.00000 0.00148 0.00148 0.92679 D34 -1.08206 -0.00020 0.00000 -0.00045 -0.00045 -1.08251 D35 0.00082 -0.00008 0.00000 -0.00313 -0.00313 -0.00232 D36 1.80266 -0.00013 0.00000 -0.00221 -0.00220 1.80046 D37 -1.79055 0.00001 0.00000 -0.00062 -0.00061 -1.79116 D38 0.45695 -0.00003 0.00000 -0.00102 -0.00102 0.45593 D39 2.25880 -0.00009 0.00000 -0.00009 -0.00009 2.25871 D40 -1.33441 0.00006 0.00000 0.00150 0.00150 -1.33291 D41 1.78395 0.00002 0.00000 -0.00280 -0.00280 1.78115 D42 -2.69739 -0.00004 0.00000 -0.00187 -0.00187 -2.69926 D43 -0.00741 0.00011 0.00000 -0.00028 -0.00028 -0.00769 D44 -1.80093 0.00015 0.00000 -0.00255 -0.00255 -1.80348 D45 0.00091 0.00009 0.00000 -0.00162 -0.00162 -0.00070 D46 2.69089 0.00024 0.00000 -0.00003 -0.00003 2.69086 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.008403 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-5.289399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263808 -1.343557 -0.701449 2 1 0 -1.030879 -1.936164 -1.225196 3 6 0 -0.258470 -1.348870 0.696273 4 1 0 -1.021816 -1.945750 1.220764 5 6 0 0.534922 -0.473061 1.412030 6 1 0 1.522092 -0.158913 1.039798 7 6 0 0.525080 -0.461826 -1.415508 8 1 0 1.518417 -0.160262 -1.049065 9 1 0 0.399910 -0.369255 2.497576 10 1 0 0.382190 -0.348787 -2.499180 11 6 0 -0.250902 1.361564 0.696399 12 1 0 0.528242 1.910116 1.244960 13 1 0 -1.184392 1.196455 1.250909 14 6 0 -0.257319 1.365072 -0.686259 15 1 0 -1.197384 1.201811 -1.229983 16 1 0 0.512417 1.922362 -1.241108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101767 0.000000 3 C 1.397742 2.152574 0.000000 4 H 2.152235 2.445996 1.101841 0.000000 5 C 2.421265 3.398141 1.381601 2.151471 0.000000 6 H 2.761297 3.847918 2.168965 3.114001 1.100796 7 C 1.381910 2.151952 2.420830 3.397771 2.827578 8 H 2.167337 3.111873 2.759768 3.846150 2.668725 9 H 3.409332 4.285019 2.153555 2.477274 1.098824 10 H 2.153769 2.477815 3.409038 4.284800 3.916164 11 C 3.044967 3.895626 2.710444 3.436218 2.120258 12 H 3.873272 4.829741 3.397199 4.155835 2.389035 13 H 3.333292 3.995993 2.764712 3.146552 2.401933 14 C 2.708679 3.433221 3.045797 3.896503 2.899862 15 H 2.762211 3.142393 3.331366 3.993010 3.575796 16 H 3.399997 4.155747 3.879261 4.834974 3.574591 6 7 8 9 10 6 H 0.000000 7 C 2.667268 0.000000 8 H 2.088866 1.100881 0.000000 9 H 1.851663 3.916180 3.724701 0.000000 10 H 3.722875 1.098882 1.851860 4.996830 0.000000 11 C 2.360780 2.896040 2.914291 2.581382 3.679380 12 H 2.304499 3.564296 3.244914 2.604045 4.375221 13 H 3.034246 3.575188 3.799439 2.552575 4.348002 14 C 2.910002 2.116958 2.368863 3.684650 2.575455 15 H 3.794605 2.401872 3.043608 4.349057 2.551523 16 H 3.248643 2.390591 2.320827 4.386562 2.599581 11 12 13 14 15 11 C 0.000000 12 H 1.099497 0.000000 13 H 1.098247 1.855387 0.000000 14 C 1.382677 2.154944 2.154186 0.000000 15 H 2.152277 3.099165 2.480932 1.098186 0.000000 16 H 2.156637 2.486149 3.101008 1.100420 1.855462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246280 -0.712539 -0.287020 2 1 0 -1.826955 -1.243812 -1.058029 3 6 0 -1.262326 0.685111 -0.287301 4 1 0 -1.855321 1.202019 -1.058804 5 6 0 -0.400209 1.410664 0.512165 6 1 0 -0.093386 1.044711 1.503977 7 6 0 -0.367271 -1.416721 0.513697 8 1 0 -0.078738 -1.044099 1.508604 9 1 0 -0.303318 2.496440 0.373904 10 1 0 -0.244494 -2.500043 0.376288 11 6 0 1.447807 0.706083 -0.251967 12 1 0 1.984118 1.261878 0.530565 13 1 0 1.288066 1.255661 -1.189300 14 6 0 1.461945 -0.676521 -0.252843 15 1 0 1.312510 -1.225148 -1.192359 16 1 0 2.015518 -1.224066 0.524765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768978 3.8616568 2.4562039 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 142.2242429439 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 -0.000216 -0.001134 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111667673923 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.000028343 0.000075105 0.000095431 2 1 0.000011962 -0.000025607 0.000012773 3 6 0.000014504 -0.000030657 -0.000058215 4 1 0.000080368 -0.000084809 0.000013234 5 6 0.000090543 0.000104216 -0.000084413 6 1 0.000216630 -0.000516729 0.000060748 7 6 0.000180514 -0.000160724 -0.000072533 8 1 -0.000012398 0.000068119 -0.000024817 9 1 -0.000175688 0.000033599 -0.000027666 10 1 -0.000154163 0.000014595 0.000020245 11 6 0.000456546 0.000316380 -0.000207299 12 1 0.000404856 0.000431500 0.000131063 13 1 -0.000872191 -0.000243404 0.000350303 14 6 0.000500713 0.000431839 0.000066883 15 1 -0.000951350 -0.000257130 -0.000575835 16 1 0.000180812 -0.000156292 0.000300098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951350 RMS 0.000290761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137700 RMS 0.000165302 Search for a saddle point. Step number 32 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15111 0.00170 0.00641 0.01016 0.01092 Eigenvalues --- 0.01378 0.01519 0.01838 0.01883 0.02048 Eigenvalues --- 0.02331 0.02504 0.02860 0.03127 0.03600 Eigenvalues --- 0.03718 0.04776 0.05019 0.05359 0.05843 Eigenvalues --- 0.05889 0.06585 0.07794 0.07850 0.10664 Eigenvalues --- 0.12037 0.12482 0.13758 0.24214 0.25804 Eigenvalues --- 0.29223 0.34849 0.34916 0.35563 0.36349 Eigenvalues --- 0.37331 0.45137 0.53277 0.61509 0.67646 Eigenvalues --- 0.92784 1.37387 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60154 0.42897 -0.22546 0.18409 -0.17284 D11 A24 A12 D15 D44 1 0.17100 -0.15649 -0.15108 0.14726 0.14420 RFO step: Lambda0=1.692705420D-09 Lambda=-6.26459180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178103 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00000 0.00000 0.00006 0.00006 2.08210 R2 2.64135 -0.00004 0.00000 -0.00024 -0.00024 2.64111 R3 2.61143 0.00001 0.00000 0.00003 0.00003 2.61146 R4 2.08218 0.00000 0.00000 0.00001 0.00001 2.08219 R5 2.61085 -0.00001 0.00000 -0.00004 -0.00004 2.61081 R6 2.08020 0.00001 0.00000 -0.00055 -0.00055 2.07965 R7 2.07648 0.00000 0.00000 0.00000 0.00000 2.07647 R8 4.00671 0.00003 0.00000 0.00002 0.00002 4.00673 R9 4.53900 0.00023 0.00000 -0.00374 -0.00375 4.53525 R10 4.46123 0.00010 0.00000 -0.00249 -0.00249 4.45873 R11 4.35487 0.00021 0.00000 -0.00217 -0.00217 4.35270 R12 2.08036 0.00000 0.00000 -0.00005 -0.00005 2.08031 R13 2.07659 0.00000 0.00000 0.00007 0.00007 2.07665 R14 4.00047 0.00007 0.00000 -0.00014 -0.00014 4.00033 R15 2.07775 0.00048 0.00000 0.00246 0.00246 2.08021 R16 2.07539 0.00076 0.00000 0.00040 0.00040 2.07579 R17 2.61288 0.00022 0.00000 -0.00002 -0.00002 2.61286 R18 2.07527 0.00114 0.00000 0.00073 0.00073 2.07600 R19 2.07949 -0.00010 0.00000 -0.00062 -0.00062 2.07887 A1 2.06687 -0.00004 0.00000 -0.00021 -0.00021 2.06667 A2 2.08864 0.00000 0.00000 -0.00023 -0.00023 2.08840 A3 2.11409 0.00005 0.00000 0.00064 0.00064 2.11472 A4 2.06624 0.00000 0.00000 0.00007 0.00007 2.06630 A5 2.11512 0.00000 0.00000 0.00013 0.00013 2.11525 A6 2.08821 0.00000 0.00000 0.00008 0.00008 2.08828 A7 2.11847 -0.00005 0.00000 -0.00058 -0.00058 2.11789 A8 2.09570 -0.00001 0.00000 -0.00042 -0.00042 2.09528 A9 1.73232 0.00007 0.00000 0.00204 0.00204 1.73436 A10 1.56560 -0.00001 0.00000 0.00229 0.00229 1.56789 A11 2.00126 0.00003 0.00000 0.00092 0.00092 2.00218 A12 2.00520 0.00021 0.00000 -0.00077 -0.00077 2.00443 A13 1.77845 -0.00002 0.00000 -0.00074 -0.00074 1.77771 A14 1.48334 -0.00010 0.00000 -0.00155 -0.00155 1.48179 A15 1.40947 0.00007 0.00000 0.00252 0.00253 1.41199 A16 2.11517 0.00000 0.00000 0.00076 0.00076 2.11594 A17 2.09552 -0.00001 0.00000 -0.00060 -0.00060 2.09491 A18 1.73315 0.00004 0.00000 0.00041 0.00041 1.73356 A19 2.00139 0.00003 0.00000 0.00027 0.00027 2.00166 A20 1.55322 -0.00005 0.00000 -0.00064 -0.00064 1.55257 A21 1.77510 -0.00005 0.00000 -0.00079 -0.00079 1.77430 A22 1.57146 0.00004 0.00000 0.00095 0.00095 1.57241 A23 1.91924 0.00001 0.00000 0.00008 0.00008 1.91931 A24 2.05792 -0.00008 0.00000 -0.00211 -0.00211 2.05581 A25 1.72195 0.00004 0.00000 0.00141 0.00140 1.72335 A26 2.01023 0.00016 0.00000 0.00175 0.00175 2.01198 A27 2.09548 -0.00004 0.00000 0.00030 0.00030 2.09578 A28 2.09594 -0.00010 0.00000 -0.00144 -0.00144 2.09449 A29 1.91832 -0.00006 0.00000 0.00032 0.00032 1.91864 A30 1.58832 0.00000 0.00000 0.00043 0.00043 1.58875 A31 1.57562 0.00001 0.00000 -0.00058 -0.00058 1.57504 A32 2.09289 0.00004 0.00000 0.00077 0.00077 2.09367 A33 2.09699 -0.00012 0.00000 -0.00102 -0.00102 2.09598 A34 2.00912 0.00011 0.00000 0.00018 0.00018 2.00930 D1 0.00006 0.00001 0.00000 0.00132 0.00132 0.00138 D2 -2.96427 -0.00001 0.00000 -0.00048 -0.00048 -2.96475 D3 2.96466 0.00002 0.00000 0.00257 0.00257 2.96723 D4 0.00033 0.00000 0.00000 0.00077 0.00077 0.00110 D5 -2.71742 -0.00002 0.00000 0.00146 0.00146 -2.71596 D6 0.00695 0.00005 0.00000 0.00272 0.00272 0.00968 D7 1.91655 0.00002 0.00000 0.00181 0.00181 1.91836 D8 0.60334 -0.00003 0.00000 0.00019 0.00019 0.60353 D9 -2.95547 0.00005 0.00000 0.00145 0.00145 -2.95402 D10 -1.04587 0.00001 0.00000 0.00053 0.00053 -1.04534 D11 -0.59352 -0.00012 0.00000 -0.00207 -0.00207 -0.59559 D12 2.95582 -0.00002 0.00000 -0.00205 -0.00205 2.95377 D13 1.04264 -0.00004 0.00000 -0.00236 -0.00236 1.04028 D14 1.48915 0.00011 0.00000 -0.00161 -0.00161 1.48754 D15 2.72753 -0.00015 0.00000 -0.00389 -0.00389 2.72364 D16 -0.00632 -0.00004 0.00000 -0.00387 -0.00387 -0.01018 D17 -1.91949 -0.00007 0.00000 -0.00418 -0.00418 -1.92368 D18 -1.47298 0.00008 0.00000 -0.00343 -0.00343 -1.47641 D19 2.13590 0.00015 0.00000 0.00130 0.00130 2.13720 D20 -1.39290 0.00004 0.00000 0.00101 0.00101 -1.39189 D21 0.28519 0.00004 0.00000 -0.00080 -0.00080 0.28439 D22 -3.03679 0.00012 0.00000 0.00327 0.00327 -3.03353 D23 -0.90361 0.00010 0.00000 0.00402 0.00402 -0.89959 D24 1.08938 0.00011 0.00000 0.00323 0.00323 1.09261 D25 -3.06063 0.00009 0.00000 0.00399 0.00399 -3.05664 D26 0.90827 0.00000 0.00000 0.00147 0.00147 0.90974 D27 -1.22921 -0.00003 0.00000 0.00036 0.00036 -1.22885 D28 3.04468 -0.00014 0.00000 0.00019 0.00019 3.04487 D29 -1.21170 0.00001 0.00000 0.00078 0.00078 -1.21093 D30 2.93400 -0.00002 0.00000 -0.00033 -0.00033 2.93367 D31 0.92471 -0.00013 0.00000 -0.00050 -0.00050 0.92421 D32 3.06427 -0.00001 0.00000 0.00071 0.00071 3.06497 D33 0.92679 -0.00004 0.00000 -0.00041 -0.00041 0.92638 D34 -1.08251 -0.00015 0.00000 -0.00058 -0.00058 -1.08308 D35 -0.00232 -0.00007 0.00000 -0.00326 -0.00325 -0.00557 D36 1.80046 -0.00009 0.00000 -0.00211 -0.00210 1.79836 D37 -1.79116 0.00001 0.00000 -0.00224 -0.00223 -1.79339 D38 0.45593 -0.00007 0.00000 -0.00241 -0.00241 0.45352 D39 2.25871 -0.00008 0.00000 -0.00126 -0.00126 2.25745 D40 -1.33291 0.00002 0.00000 -0.00139 -0.00139 -1.33430 D41 1.78115 -0.00004 0.00000 -0.00186 -0.00186 1.77929 D42 -2.69926 -0.00005 0.00000 -0.00071 -0.00071 -2.69997 D43 -0.00769 0.00005 0.00000 -0.00084 -0.00084 -0.00853 D44 -1.80348 0.00008 0.00000 0.00015 0.00014 -1.80334 D45 -0.00070 0.00006 0.00000 0.00130 0.00130 0.00059 D46 2.69086 0.00016 0.00000 0.00117 0.00117 2.69203 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.007884 0.001800 NO RMS Displacement 0.001780 0.001200 NO Predicted change in Energy=-3.130517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263382 -1.343817 -0.701462 2 1 0 -1.029173 -1.937828 -1.225553 3 6 0 -0.258602 -1.349631 0.696133 4 1 0 -1.020170 -1.949197 1.220156 5 6 0 0.533115 -0.472983 1.412676 6 1 0 1.520481 -0.159135 1.041574 7 6 0 0.524860 -0.461582 -1.415646 8 1 0 1.518135 -0.158912 -1.050033 9 1 0 0.395775 -0.368777 2.497889 10 1 0 0.380452 -0.348208 -2.499120 11 6 0 -0.249008 1.362964 0.696353 12 1 0 0.532413 1.911640 1.244159 13 1 0 -1.182498 1.197451 1.251164 14 6 0 -0.257515 1.365194 -0.686284 15 1 0 -1.198399 1.201911 -1.229361 16 1 0 0.511815 1.921846 -1.241681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101797 0.000000 3 C 1.397616 2.152355 0.000000 4 H 2.152169 2.445752 1.101846 0.000000 5 C 2.421227 3.398054 1.381580 2.151504 0.000000 6 H 2.761125 3.847642 2.168352 3.113058 1.100504 7 C 1.381927 2.151850 2.421169 3.398172 2.828357 8 H 2.167787 3.111933 2.761105 3.847320 2.670925 9 H 3.408965 4.284440 2.153279 2.476941 1.098822 10 H 2.153447 2.477077 3.408941 4.284614 3.916761 11 C 3.046433 3.898411 2.712612 3.440854 2.120268 12 H 3.875142 4.832850 3.400283 4.161389 2.390569 13 H 3.334001 3.998451 2.765731 3.150985 2.399951 14 C 2.709059 3.434563 3.046531 3.898890 2.899935 15 H 2.762908 3.144298 3.331833 3.995170 3.575440 16 H 3.399606 4.155959 3.879591 4.836589 3.575090 6 7 8 9 10 6 H 0.000000 7 C 2.668458 0.000000 8 H 2.091608 1.100853 0.000000 9 H 1.851964 3.916764 3.727129 0.000000 10 H 3.724503 1.098918 1.852027 4.997075 0.000000 11 C 2.359461 2.896270 2.913548 2.580737 3.679045 12 H 2.303351 3.564660 3.243786 2.605918 4.375173 13 H 3.031559 3.574820 3.798506 2.549185 4.347010 14 C 2.910385 2.116882 2.368152 3.684074 2.574708 15 H 3.794984 2.402401 3.043609 4.347510 2.551064 16 H 3.249791 2.389804 2.319259 4.386890 2.598375 11 12 13 14 15 11 C 0.000000 12 H 1.100798 0.000000 13 H 1.098459 1.857696 0.000000 14 C 1.382665 2.156200 2.153470 0.000000 15 H 2.153057 3.101247 2.480579 1.098571 0.000000 16 H 2.155731 2.485946 3.099954 1.100089 1.855611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246989 -0.712241 -0.285897 2 1 0 -1.829673 -1.243669 -1.055326 3 6 0 -1.263162 0.685281 -0.286657 4 1 0 -1.859176 1.201905 -1.056029 5 6 0 -0.399534 1.411350 0.510671 6 1 0 -0.092533 1.046391 1.502470 7 6 0 -0.367183 -1.416821 0.513623 8 1 0 -0.076853 -1.045150 1.508332 9 1 0 -0.302014 2.496769 0.370087 10 1 0 -0.244424 -2.499972 0.374569 11 6 0 1.449137 0.705656 -0.250871 12 1 0 1.986162 1.260522 0.533656 13 1 0 1.288583 1.255624 -1.188086 14 6 0 1.461652 -0.676949 -0.253932 15 1 0 1.311500 -1.224842 -1.194211 16 1 0 2.014910 -1.225234 0.522910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776908 3.8600883 2.4546278 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 142.2151434620 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000205 0.000140 Ang= 0.03 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) = 0.111664798466 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000100102 -0.000007888 0.000012496 2 1 -0.000013920 0.000009741 0.000009614 3 6 0.000020552 -0.000092945 -0.000033135 4 1 0.000009335 -0.000001933 0.000005266 5 6 0.000022790 0.000099662 -0.000035701 6 1 0.000406509 -0.000438165 0.000030889 7 6 0.000059386 -0.000070550 -0.000055825 8 1 -0.000015191 0.000005366 0.000012714 9 1 -0.000098470 0.000021556 -0.000011901 10 1 -0.000087274 -0.000011632 0.000014542 11 6 0.000649818 0.000408384 0.000152715 12 1 -0.000312104 -0.000033291 -0.000309029 13 1 -0.000684300 -0.000054904 0.000418869 14 6 0.000365912 0.000415336 0.000073234 15 1 -0.000726927 -0.000234244 -0.000385466 16 1 0.000303779 -0.000014493 0.000100717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726927 RMS 0.000250853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847956 RMS 0.000129041 Search for a saddle point. Step number 33 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15084 -0.00106 0.00644 0.01021 0.01048 Eigenvalues --- 0.01287 0.01501 0.01817 0.01884 0.02044 Eigenvalues --- 0.02443 0.02501 0.03126 0.03317 0.03644 Eigenvalues --- 0.03860 0.04782 0.05026 0.05410 0.05901 Eigenvalues --- 0.06170 0.06740 0.07809 0.07845 0.10702 Eigenvalues --- 0.12044 0.12484 0.13762 0.25134 0.25937 Eigenvalues --- 0.29213 0.34848 0.34915 0.35562 0.36349 Eigenvalues --- 0.37330 0.44838 0.52892 0.61517 0.67306 Eigenvalues --- 0.86228 1.36737 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.60050 0.42887 -0.22513 0.18312 -0.17594 D11 A24 A12 D44 D15 1 0.17312 -0.15978 -0.15216 0.15030 0.14600 RFO step: Lambda0=1.895173185D-10 Lambda=-1.06245991D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.07779161 RMS(Int)= 0.00571912 Iteration 2 RMS(Cart)= 0.00520283 RMS(Int)= 0.00239323 Iteration 3 RMS(Cart)= 0.00001573 RMS(Int)= 0.00239317 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00239317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08210 0.00000 0.00000 -0.00008 -0.00008 2.08201 R2 2.64111 0.00001 0.00000 -0.00069 -0.00024 2.64087 R3 2.61146 -0.00001 0.00000 -0.00157 -0.00138 2.61008 R4 2.08219 0.00000 0.00000 0.00047 0.00047 2.08266 R5 2.61081 0.00004 0.00000 0.00039 0.00065 2.61146 R6 2.07965 0.00012 0.00000 0.00677 0.00834 2.08800 R7 2.07647 0.00000 0.00000 0.00131 0.00131 2.07778 R8 4.00673 0.00003 0.00000 0.02604 0.01854 4.02527 R9 4.53525 0.00021 0.00000 -0.05987 -0.05862 4.47663 R10 4.45873 0.00017 0.00000 -0.02118 -0.02564 4.43309 R11 4.35270 0.00014 0.00000 -0.15900 -0.15355 4.19915 R12 2.08031 -0.00001 0.00000 0.00011 0.00011 2.08042 R13 2.07665 0.00000 0.00000 -0.00048 -0.00048 2.07618 R14 4.00033 0.00008 0.00000 -0.01306 -0.01141 3.98892 R15 2.08021 -0.00037 0.00000 -0.03776 -0.03556 2.04465 R16 2.07579 0.00061 0.00000 0.00828 0.01127 2.08705 R17 2.61286 0.00021 0.00000 0.00075 0.00019 2.61304 R18 2.07600 0.00085 0.00000 0.01042 0.01042 2.08642 R19 2.07887 0.00015 0.00000 0.01153 0.01153 2.09039 A1 2.06667 -0.00002 0.00000 0.00107 0.00207 2.06874 A2 2.08840 0.00000 0.00000 0.00064 0.00168 2.09008 A3 2.11472 0.00002 0.00000 0.00114 -0.00121 2.11351 A4 2.06630 0.00002 0.00000 -0.00159 -0.00079 2.06551 A5 2.11525 -0.00002 0.00000 0.01160 0.00924 2.12449 A6 2.08828 0.00000 0.00000 -0.00689 -0.00573 2.08256 A7 2.11789 -0.00008 0.00000 0.01408 0.01457 2.13245 A8 2.09528 0.00001 0.00000 -0.01372 -0.01335 2.08193 A9 1.73436 0.00005 0.00000 0.03284 0.03160 1.76596 A10 1.56789 0.00002 0.00000 0.10909 0.11040 1.67829 A11 2.00218 0.00004 0.00000 0.00157 0.00153 2.00371 A12 2.00443 0.00017 0.00000 -0.03855 -0.04733 1.95710 A13 1.77771 -0.00004 0.00000 -0.01309 -0.01495 1.76276 A14 1.48179 -0.00013 0.00000 -0.08989 -0.08725 1.39454 A15 1.41199 -0.00011 0.00000 0.08779 0.08143 1.49342 A16 2.11594 -0.00003 0.00000 -0.01460 -0.01531 2.10063 A17 2.09491 -0.00001 0.00000 0.00118 0.00179 2.09670 A18 1.73356 0.00006 0.00000 -0.00195 -0.00248 1.73108 A19 2.00166 0.00004 0.00000 0.01111 0.01122 2.01288 A20 1.55257 -0.00002 0.00000 0.02484 0.02439 1.57697 A21 1.77430 -0.00004 0.00000 -0.01684 -0.01593 1.75837 A22 1.57241 0.00004 0.00000 0.01544 0.01380 1.58621 A23 1.91931 0.00001 0.00000 0.02889 0.02397 1.94328 A24 2.05581 -0.00004 0.00000 -0.06672 -0.07152 1.98429 A25 1.72335 -0.00002 0.00000 0.09769 0.09531 1.81866 A26 2.01198 0.00004 0.00000 -0.00516 -0.00444 2.00754 A27 2.09578 -0.00007 0.00000 -0.03452 -0.03268 2.06310 A28 2.09449 0.00004 0.00000 0.03960 0.03850 2.13300 A29 1.91864 -0.00007 0.00000 -0.02372 -0.02995 1.88869 A30 1.58875 0.00000 0.00000 0.03186 0.03543 1.62418 A31 1.57504 0.00003 0.00000 -0.03521 -0.03420 1.54084 A32 2.09367 0.00001 0.00000 0.01170 0.01181 2.10547 A33 2.09598 -0.00008 0.00000 -0.01150 -0.01170 2.08428 A34 2.00930 0.00010 0.00000 0.01277 0.01278 2.02208 D1 0.00138 0.00001 0.00000 0.00916 0.00863 0.01001 D2 -2.96475 0.00001 0.00000 -0.01042 -0.00958 -2.97434 D3 2.96723 0.00000 0.00000 0.02775 0.02614 2.99337 D4 0.00110 0.00000 0.00000 0.00817 0.00793 0.00903 D5 -2.71596 -0.00001 0.00000 0.01896 0.01856 -2.69740 D6 0.00968 0.00000 0.00000 0.01507 0.01484 0.02452 D7 1.91836 -0.00001 0.00000 -0.00626 -0.00548 1.91288 D8 0.60353 0.00000 0.00000 0.00010 0.00080 0.60433 D9 -2.95402 0.00001 0.00000 -0.00380 -0.00292 -2.95694 D10 -1.04534 0.00000 0.00000 -0.02512 -0.02324 -1.06858 D11 -0.59559 -0.00009 0.00000 -0.05792 -0.05842 -0.65401 D12 2.95377 -0.00002 0.00000 -0.06372 -0.06659 2.88718 D13 1.04028 -0.00001 0.00000 -0.06466 -0.06428 0.97600 D14 1.48754 0.00011 0.00000 -0.02408 -0.02899 1.45855 D15 2.72364 -0.00009 0.00000 -0.07829 -0.07731 2.64633 D16 -0.01018 -0.00002 0.00000 -0.08409 -0.08549 -0.09567 D17 -1.92368 -0.00001 0.00000 -0.08503 -0.08317 -2.00685 D18 -1.47641 0.00011 0.00000 -0.04445 -0.04789 -1.52430 D19 2.13720 0.00000 0.00000 -0.03841 -0.04458 2.09263 D20 -1.39189 -0.00007 0.00000 -0.03647 -0.04018 -1.43207 D21 0.28439 -0.00011 0.00000 -0.16462 -0.16623 0.11816 D22 -3.03353 0.00008 0.00000 0.18871 0.18732 -2.84621 D23 -0.89959 0.00002 0.00000 0.16445 0.16348 -0.73611 D24 1.09261 0.00006 0.00000 0.19602 0.19554 1.28814 D25 -3.05664 0.00001 0.00000 0.17176 0.17170 -2.88494 D26 0.90974 -0.00001 0.00000 0.12797 0.12638 1.03612 D27 -1.22885 -0.00001 0.00000 0.10710 0.10607 -1.12278 D28 3.04487 -0.00010 0.00000 0.09467 0.09432 3.13919 D29 -1.21093 0.00002 0.00000 0.13846 0.13762 -1.07331 D30 2.93367 0.00002 0.00000 0.11759 0.11731 3.05097 D31 0.92421 -0.00007 0.00000 0.10517 0.10556 1.02976 D32 3.06497 -0.00001 0.00000 0.12293 0.12225 -3.09596 D33 0.92638 -0.00001 0.00000 0.10206 0.10194 1.02832 D34 -1.08308 -0.00010 0.00000 0.08963 0.09019 -0.99289 D35 -0.00557 -0.00001 0.00000 -0.16384 -0.16194 -0.16752 D36 1.79836 -0.00005 0.00000 -0.13378 -0.13190 1.66646 D37 -1.79339 0.00004 0.00000 -0.09780 -0.09485 -1.88824 D38 0.45352 -0.00001 0.00000 -0.12101 -0.12287 0.33065 D39 2.25745 -0.00005 0.00000 -0.09095 -0.09283 2.16462 D40 -1.33430 0.00004 0.00000 -0.05497 -0.05577 -1.39008 D41 1.77929 0.00001 0.00000 -0.14220 -0.14564 1.63365 D42 -2.69997 -0.00003 0.00000 -0.11213 -0.11559 -2.81556 D43 -0.00853 0.00006 0.00000 -0.07616 -0.07854 -0.08707 D44 -1.80334 0.00003 0.00000 -0.14368 -0.14350 -1.94684 D45 0.00059 -0.00001 0.00000 -0.11361 -0.11345 -0.11286 D46 2.69203 0.00009 0.00000 -0.07764 -0.07640 2.61562 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.262346 0.001800 NO RMS Displacement 0.076808 0.001200 NO Predicted change in Energy=-3.605378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244641 -1.340898 -0.718586 2 1 0 -0.978873 -1.951428 -1.268146 3 6 0 -0.266380 -1.367802 0.678475 4 1 0 -1.012203 -2.007228 1.177969 5 6 0 0.485762 -0.488496 1.434000 6 1 0 1.501859 -0.174933 1.133880 7 6 0 0.542722 -0.435308 -1.402447 8 1 0 1.521622 -0.133336 -0.999250 9 1 0 0.265757 -0.375555 2.505343 10 1 0 0.421350 -0.307521 -2.486886 11 6 0 -0.189771 1.385878 0.680597 12 1 0 0.670741 1.885684 1.105332 13 1 0 -1.061529 1.303503 1.353649 14 6 0 -0.316307 1.358795 -0.696097 15 1 0 -1.291947 1.146485 -1.167329 16 1 0 0.410139 1.913096 -1.319539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101753 0.000000 3 C 1.397490 2.153509 0.000000 4 H 2.151759 2.446978 1.102094 0.000000 5 C 2.427695 3.403956 1.381924 2.148487 0.000000 6 H 2.800245 3.883259 2.181055 3.111231 1.104920 7 C 1.381195 2.152187 2.419593 3.398127 2.837517 8 H 2.157930 3.103263 2.745108 3.830408 2.668305 9 H 3.403838 4.274541 2.145966 2.461191 1.099516 10 H 2.153670 2.479593 3.408325 4.286635 3.925588 11 C 3.065295 3.944349 2.754747 3.526605 2.130079 12 H 3.817778 4.803962 3.412561 4.241737 2.403949 13 H 3.457502 4.180337 2.867751 3.315756 2.368930 14 C 2.700738 3.424005 3.053895 3.914908 2.931401 15 H 2.735927 3.115324 3.283355 3.940124 3.549693 16 H 3.373182 4.106889 3.900517 4.861022 3.654496 6 7 8 9 10 6 H 0.000000 7 C 2.724095 0.000000 8 H 2.133627 1.100909 0.000000 9 H 1.857178 3.918049 3.730690 0.000000 10 H 3.780876 1.098666 1.858494 4.995117 0.000000 11 C 2.345892 2.862226 2.838796 2.576790 3.643353 12 H 2.222097 3.419407 3.038043 2.690213 4.216203 13 H 2.967328 3.632238 3.778004 2.430499 4.420864 14 C 3.001145 2.110845 2.386701 3.687274 2.554931 15 H 3.853189 2.433796 3.095540 4.269844 2.605908 16 H 3.401614 2.353604 2.350716 4.459652 2.508778 11 12 13 14 15 11 C 0.000000 12 H 1.081982 0.000000 13 H 1.104422 1.844276 0.000000 14 C 1.382763 2.120618 2.181713 0.000000 15 H 2.164932 3.092498 2.536350 1.104087 0.000000 16 H 2.153693 2.438988 3.111807 1.106189 1.872955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183350 -0.825123 -0.260952 2 1 0 -1.737408 -1.429936 -0.996534 3 6 0 -1.333052 0.564008 -0.290642 4 1 0 -2.008216 1.001551 -1.043849 5 6 0 -0.529552 1.397757 0.463657 6 1 0 -0.198623 1.131413 1.483654 7 6 0 -0.227144 -1.422653 0.536748 8 1 0 0.030570 -0.989629 1.515561 9 1 0 -0.509732 2.473797 0.238532 10 1 0 -0.003390 -2.492190 0.422330 11 6 0 1.409062 0.809182 -0.194060 12 1 0 1.862851 1.280516 0.667686 13 1 0 1.274450 1.468083 -1.070117 14 6 0 1.504338 -0.565145 -0.313144 15 1 0 1.341904 -1.058020 -1.287668 16 1 0 2.105780 -1.133748 0.420757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884000 3.8372733 2.4371324 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 142.1085187719 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 0.003037 -0.001313 -0.041343 Ang= 4.75 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) = 0.112949368033 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000613187 -0.001984197 0.001338437 2 1 -0.000476544 0.000435242 0.000237681 3 6 0.000758935 0.000137341 -0.000151939 4 1 -0.001206154 0.001056497 -0.000236689 5 6 0.002038431 0.000814493 -0.001026622 6 1 -0.003002080 -0.001960863 -0.000188996 7 6 -0.000273877 0.000106190 -0.000534729 8 1 -0.000078127 0.001399762 -0.000544503 9 1 0.001479558 -0.000669378 0.000276755 10 1 0.000512647 -0.000357376 -0.000130333 11 6 -0.011175246 -0.003736139 -0.002839978 12 1 0.009780625 0.007068701 0.006999330 13 1 0.001116143 -0.000433990 -0.004664008 14 6 0.000039773 -0.002247150 -0.001623271 15 1 0.003193489 0.001661315 0.001638641 16 1 -0.003320759 -0.001290448 0.001450225 ------------------------------------------------------------------- Cartesian Forces: Max 0.011175246 RMS 0.003017948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012324871 RMS 0.001597960 Search for a saddle point. Step number 34 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 14 15 16 24 25 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15034 0.00104 0.00527 0.00957 0.01057 Eigenvalues --- 0.01274 0.01489 0.01818 0.01832 0.02053 Eigenvalues --- 0.02365 0.02456 0.03015 0.03377 0.03533 Eigenvalues --- 0.03663 0.04779 0.05035 0.05420 0.05842 Eigenvalues --- 0.06294 0.07263 0.07804 0.08087 0.10662 Eigenvalues --- 0.12054 0.12499 0.13745 0.25449 0.26052 Eigenvalues --- 0.29412 0.34848 0.34908 0.35557 0.36355 Eigenvalues --- 0.37329 0.44536 0.52628 0.61415 0.66854 Eigenvalues --- 0.82892 1.36035 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 0.62365 0.40745 -0.22571 0.18325 -0.18254 D11 A24 D44 A12 D42 1 0.15841 -0.15312 0.14620 -0.13712 -0.13662 RFO step: Lambda0=4.116256765D-08 Lambda=-2.07795268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03377845 RMS(Int)= 0.00135715 Iteration 2 RMS(Cart)= 0.00118121 RMS(Int)= 0.00061961 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00061961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08201 -0.00004 0.00000 0.00012 0.00012 2.08213 R2 2.64087 -0.00112 0.00000 -0.00061 -0.00070 2.64017 R3 2.61008 0.00078 0.00000 0.00231 0.00224 2.61232 R4 2.08266 0.00010 0.00000 0.00005 0.00005 2.08271 R5 2.61146 -0.00053 0.00000 -0.00002 -0.00004 2.61142 R6 2.08800 -0.00268 0.00000 -0.01110 -0.01073 2.07727 R7 2.07778 -0.00010 0.00000 -0.00059 -0.00059 2.07719 R8 4.02527 -0.00037 0.00000 -0.01070 -0.01225 4.01302 R9 4.47663 0.00015 0.00000 0.02074 0.02073 4.49736 R10 4.43309 -0.00003 0.00000 0.05962 0.05837 4.49146 R11 4.19915 0.00173 0.00000 0.15331 0.15496 4.35411 R12 2.08042 0.00012 0.00000 -0.00036 -0.00036 2.08006 R13 2.07618 0.00003 0.00000 0.00018 0.00018 2.07636 R14 3.98892 -0.00017 0.00000 0.01561 0.01602 4.00494 R15 2.04465 0.01232 0.00000 0.04407 0.04438 2.08903 R16 2.08705 -0.00324 0.00000 -0.01148 -0.01054 2.07652 R17 2.61304 -0.00068 0.00000 -0.00085 -0.00078 2.61226 R18 2.08642 -0.00384 0.00000 -0.00717 -0.00717 2.07926 R19 2.09039 -0.00364 0.00000 -0.01396 -0.01396 2.07643 A1 2.06874 -0.00022 0.00000 -0.00230 -0.00203 2.06670 A2 2.09008 0.00006 0.00000 -0.00183 -0.00156 2.08852 A3 2.11351 0.00008 0.00000 0.00204 0.00138 2.11489 A4 2.06551 -0.00063 0.00000 -0.00012 0.00008 2.06559 A5 2.12449 0.00090 0.00000 -0.00552 -0.00611 2.11838 A6 2.08256 -0.00030 0.00000 0.00367 0.00393 2.08648 A7 2.13245 0.00058 0.00000 -0.01787 -0.01763 2.11482 A8 2.08193 -0.00009 0.00000 0.00669 0.00662 2.08855 A9 1.76596 -0.00066 0.00000 -0.01221 -0.01215 1.75380 A10 1.67829 -0.00137 0.00000 -0.05659 -0.05603 1.62226 A11 2.00371 -0.00066 0.00000 -0.00035 -0.00084 2.00287 A12 1.95710 0.00029 0.00000 0.05703 0.05491 2.01201 A13 1.76276 0.00042 0.00000 0.00351 0.00275 1.76551 A14 1.39454 0.00161 0.00000 0.03988 0.04061 1.43515 A15 1.49342 0.00207 0.00000 -0.05694 -0.05847 1.43495 A16 2.10063 0.00069 0.00000 0.01566 0.01529 2.11592 A17 2.09670 0.00002 0.00000 -0.00051 -0.00040 2.09630 A18 1.73108 -0.00092 0.00000 -0.00933 -0.00908 1.72200 A19 2.01288 -0.00046 0.00000 -0.00906 -0.00898 2.00390 A20 1.57697 -0.00054 0.00000 -0.02148 -0.02148 1.55548 A21 1.75837 0.00087 0.00000 0.01600 0.01603 1.77440 A22 1.58621 -0.00050 0.00000 0.00635 0.00577 1.59198 A23 1.94328 -0.00041 0.00000 -0.01718 -0.01807 1.92521 A24 1.98429 0.00070 0.00000 0.03437 0.03184 2.01613 A25 1.81866 0.00020 0.00000 -0.04449 -0.04457 1.77409 A26 2.00754 0.00107 0.00000 0.00938 0.00967 2.01722 A27 2.06310 0.00130 0.00000 0.03061 0.03116 2.09426 A28 2.13300 -0.00232 0.00000 -0.04210 -0.04269 2.09031 A29 1.88869 0.00095 0.00000 0.02087 0.02028 1.90897 A30 1.62418 0.00016 0.00000 -0.01346 -0.01291 1.61126 A31 1.54084 -0.00050 0.00000 0.01270 0.01220 1.55305 A32 2.10547 -0.00060 0.00000 -0.01449 -0.01449 2.09098 A33 2.08428 0.00064 0.00000 0.01676 0.01655 2.10083 A34 2.02208 -0.00030 0.00000 -0.01077 -0.01075 2.01133 D1 0.01001 -0.00019 0.00000 -0.01615 -0.01624 -0.00624 D2 -2.97434 0.00001 0.00000 -0.00200 -0.00188 -2.97621 D3 2.99337 -0.00075 0.00000 -0.03143 -0.03165 2.96172 D4 0.00903 -0.00055 0.00000 -0.01728 -0.01729 -0.00826 D5 -2.69740 -0.00099 0.00000 -0.02715 -0.02724 -2.72464 D6 0.02452 -0.00041 0.00000 -0.01263 -0.01271 0.01181 D7 1.91288 0.00005 0.00000 0.00036 0.00052 1.91340 D8 0.60433 -0.00040 0.00000 -0.01165 -0.01160 0.59273 D9 -2.95694 0.00018 0.00000 0.00287 0.00293 -2.95401 D10 -1.06858 0.00064 0.00000 0.01586 0.01616 -1.05242 D11 -0.65401 0.00004 0.00000 0.00880 0.00875 -0.64525 D12 2.88718 0.00071 0.00000 0.04256 0.04200 2.92918 D13 0.97600 0.00066 0.00000 0.04368 0.04409 1.02010 D14 1.45855 -0.00039 0.00000 0.02782 0.02667 1.48521 D15 2.64633 0.00027 0.00000 0.02342 0.02364 2.66997 D16 -0.09567 0.00093 0.00000 0.05719 0.05689 -0.03878 D17 -2.00685 0.00089 0.00000 0.05830 0.05898 -1.94786 D18 -1.52430 -0.00016 0.00000 0.04244 0.04156 -1.48274 D19 2.09263 0.00171 0.00000 0.04615 0.04451 2.13714 D20 -1.43207 0.00117 0.00000 0.01550 0.01463 -1.41745 D21 0.11816 0.00293 0.00000 0.08796 0.08829 0.20646 D22 -2.84621 -0.00102 0.00000 -0.09366 -0.09381 -2.94001 D23 -0.73611 0.00007 0.00000 -0.06128 -0.06152 -0.79763 D24 1.28814 -0.00084 0.00000 -0.09776 -0.09757 1.19057 D25 -2.88494 0.00025 0.00000 -0.06538 -0.06528 -2.95023 D26 1.03612 -0.00029 0.00000 -0.03581 -0.03610 1.00002 D27 -1.12278 0.00003 0.00000 -0.02013 -0.02028 -1.14306 D28 3.13919 0.00036 0.00000 -0.01002 -0.01006 3.12913 D29 -1.07331 -0.00080 0.00000 -0.04666 -0.04695 -1.12025 D30 3.05097 -0.00048 0.00000 -0.03099 -0.03112 3.01985 D31 1.02976 -0.00015 0.00000 -0.02087 -0.02090 1.00886 D32 -3.09596 -0.00030 0.00000 -0.03438 -0.03453 -3.13049 D33 1.02832 0.00002 0.00000 -0.01871 -0.01870 1.00962 D34 -0.99289 0.00035 0.00000 -0.00859 -0.00848 -1.00138 D35 -0.16752 -0.00009 0.00000 0.04942 0.04996 -0.11755 D36 1.66646 0.00047 0.00000 0.03979 0.04036 1.70682 D37 -1.88824 -0.00033 0.00000 0.01396 0.01457 -1.87368 D38 0.33065 -0.00066 0.00000 0.02731 0.02743 0.35808 D39 2.16462 -0.00010 0.00000 0.01768 0.01783 2.18245 D40 -1.39008 -0.00090 0.00000 -0.00815 -0.00796 -1.39804 D41 1.63365 -0.00030 0.00000 0.06247 0.06160 1.69525 D42 -2.81556 0.00026 0.00000 0.05284 0.05200 -2.76356 D43 -0.08707 -0.00054 0.00000 0.02700 0.02620 -0.06087 D44 -1.94684 0.00013 0.00000 0.05999 0.05955 -1.88729 D45 -0.11286 0.00069 0.00000 0.05036 0.04995 -0.06291 D46 2.61562 -0.00011 0.00000 0.02452 0.02415 2.63977 Item Value Threshold Converged? Maximum Force 0.012325 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.146873 0.001800 NO RMS Displacement 0.034013 0.001200 NO Predicted change in Energy=-1.170563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247325 -1.343028 -0.714029 2 1 0 -0.995579 -1.944553 -1.254654 3 6 0 -0.269078 -1.353751 0.682880 4 1 0 -1.038079 -1.959117 1.189676 5 6 0 0.506704 -0.480446 1.421231 6 1 0 1.518387 -0.201941 1.093708 7 6 0 0.545441 -0.450057 -1.410517 8 1 0 1.523913 -0.130818 -1.020312 9 1 0 0.325478 -0.370490 2.499800 10 1 0 0.421518 -0.333421 -2.496022 11 6 0 -0.207804 1.381867 0.692578 12 1 0 0.624206 1.919689 1.183054 13 1 0 -1.115220 1.256937 1.299581 14 6 0 -0.295776 1.355486 -0.686717 15 1 0 -1.263153 1.150441 -1.169197 16 1 0 0.424666 1.914141 -1.300095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101814 0.000000 3 C 1.397119 2.151950 0.000000 4 H 2.151500 2.444743 1.102123 0.000000 5 C 2.423208 3.400121 1.381904 2.150916 0.000000 6 H 2.772675 3.856362 2.165750 3.103610 1.099244 7 C 1.382378 2.152337 2.421242 3.397912 2.832176 8 H 2.168074 3.113261 2.758848 3.845846 2.667974 9 H 3.406263 4.280045 2.149767 2.469706 1.099202 10 H 2.154567 2.478893 3.409313 4.284587 3.920936 11 C 3.066783 3.934129 2.736321 3.478310 2.123597 12 H 3.873474 4.847524 3.429801 4.219997 2.414784 13 H 3.401129 4.097312 2.812822 3.218856 2.379902 14 C 2.699087 3.420898 3.035865 3.880524 2.908276 15 H 2.730654 3.107714 3.269457 3.909513 3.535887 16 H 3.377009 4.112017 3.884918 4.831223 3.625795 6 7 8 9 10 6 H 0.000000 7 C 2.698023 0.000000 8 H 2.115223 1.100719 0.000000 9 H 1.851630 3.917307 3.726242 0.000000 10 H 3.755871 1.098764 1.853117 4.996882 0.000000 11 C 2.376781 2.889002 2.867238 2.573168 3.674974 12 H 2.304095 3.514045 3.141476 2.658567 4.318933 13 H 3.017713 3.607804 3.777935 2.482872 4.392881 14 C 2.981054 2.119321 2.373111 3.676798 2.576917 15 H 3.832315 2.427105 3.071079 4.277677 2.607763 16 H 3.377029 2.369855 2.338479 4.434927 2.545935 11 12 13 14 15 11 C 0.000000 12 H 1.105467 0.000000 13 H 1.098846 1.865052 0.000000 14 C 1.382350 2.158873 2.150949 0.000000 15 H 2.152563 3.112386 2.475498 1.100295 0.000000 16 H 2.157332 2.491160 3.092164 1.098801 1.857176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261870 -0.697019 -0.270880 2 1 0 -1.863258 -1.231803 -1.023430 3 6 0 -1.254205 0.699847 -0.296333 4 1 0 -1.845605 1.212386 -1.072364 5 6 0 -0.378760 1.428883 0.485819 6 1 0 -0.114147 1.100504 1.500947 7 6 0 -0.385597 -1.402905 0.532139 8 1 0 -0.070599 -1.014239 1.512597 9 1 0 -0.253062 2.505440 0.302870 10 1 0 -0.281928 -2.490164 0.412130 11 6 0 1.480604 0.674175 -0.209054 12 1 0 2.016850 1.159868 0.626770 13 1 0 1.372194 1.280297 -1.119179 14 6 0 1.437110 -0.704894 -0.293719 15 1 0 1.234984 -1.187280 -1.261757 16 1 0 1.980877 -1.323530 0.433585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776870 3.8479735 2.4479342 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 142.1431943284 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998701 -0.002145 0.001245 0.050885 Ang= -5.84 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) = 0.111931882455 A.U. after 14 cycles NFock= 13 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 0.000880782 0.000014291 -0.000339311 2 1 -0.000056394 0.000105834 -0.000016661 3 6 -0.000467863 -0.000011322 0.000025369 4 1 -0.000356553 0.000437100 -0.000143754 5 6 0.000018606 -0.000709614 0.000706939 6 1 0.000361914 0.001218736 -0.000861834 7 6 -0.000974783 -0.000146817 0.000532563 8 1 -0.000004937 -0.000026945 -0.000016557 9 1 0.000416352 -0.000013901 0.000142803 10 1 -0.000054080 -0.000174785 0.000014866 11 6 0.002032584 0.000636427 0.001207768 12 1 -0.003048222 -0.001745598 -0.001554383 13 1 -0.000200104 0.000093433 0.000742866 14 6 0.000233533 -0.000457704 -0.000148702 15 1 0.000415587 0.000210185 -0.000027171 16 1 0.000803578 0.000570680 -0.000264802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048222 RMS 0.000780051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469400 RMS 0.000442454 Search for a saddle point. Step number 35 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 14 15 16 17 24 25 26 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15117 0.00021 0.00531 0.01010 0.01045 Eigenvalues --- 0.01362 0.01504 0.01816 0.01843 0.02077 Eigenvalues --- 0.02359 0.02448 0.03009 0.03370 0.03597 Eigenvalues --- 0.03669 0.04788 0.05050 0.05496 0.05886 Eigenvalues --- 0.06336 0.07648 0.07818 0.08374 0.10798 Eigenvalues --- 0.12039 0.12486 0.13753 0.25666 0.26690 Eigenvalues --- 0.29150 0.34848 0.34911 0.35558 0.36347 Eigenvalues --- 0.37328 0.44553 0.52665 0.61502 0.66650 Eigenvalues --- 0.79823 1.36187 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 -0.63421 -0.39945 0.22357 0.18706 -0.18410 A24 D11 D44 D42 D5 1 0.15460 -0.15119 -0.14240 0.13508 0.13386 RFO step: Lambda0=1.160749019D-08 Lambda=-9.42171081D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.08025229 RMS(Int)= 0.00546018 Iteration 2 RMS(Cart)= 0.00530695 RMS(Int)= 0.00219208 Iteration 3 RMS(Cart)= 0.00001383 RMS(Int)= 0.00219203 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00219203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 -0.00001 0.00000 -0.00044 -0.00044 2.08169 R2 2.64017 0.00009 0.00000 -0.00003 0.00032 2.64049 R3 2.61232 -0.00062 0.00000 -0.00186 -0.00174 2.61058 R4 2.08271 -0.00006 0.00000 -0.00171 -0.00171 2.08100 R5 2.61142 0.00023 0.00000 0.00282 0.00305 2.61447 R6 2.07727 0.00072 0.00000 0.00489 0.00695 2.08422 R7 2.07719 0.00007 0.00000 -0.00027 -0.00027 2.07692 R8 4.01302 0.00000 0.00000 -0.02674 -0.03357 3.97944 R9 4.49736 0.00006 0.00000 0.00099 0.00278 4.50014 R10 4.49146 -0.00024 0.00000 0.03338 0.03093 4.52239 R11 4.35411 -0.00041 0.00000 0.19801 0.20012 4.55422 R12 2.08006 -0.00002 0.00000 0.00002 0.00002 2.08008 R13 2.07636 -0.00003 0.00000 -0.00066 -0.00066 2.07570 R14 4.00494 -0.00026 0.00000 0.01165 0.01347 4.01840 R15 2.08903 -0.00347 0.00000 -0.03842 -0.03600 2.05303 R16 2.07652 0.00044 0.00000 0.00565 0.00711 2.08363 R17 2.61226 0.00012 0.00000 0.00022 -0.00009 2.61217 R18 2.07926 -0.00039 0.00000 -0.00012 -0.00012 2.07913 R19 2.07643 0.00096 0.00000 0.00742 0.00742 2.08385 A1 2.06670 0.00007 0.00000 0.00407 0.00486 2.07157 A2 2.08852 -0.00003 0.00000 0.00161 0.00252 2.09104 A3 2.11489 -0.00003 0.00000 -0.00414 -0.00611 2.10878 A4 2.06559 0.00009 0.00000 0.00306 0.00357 2.06916 A5 2.11838 -0.00023 0.00000 -0.01103 -0.01289 2.10549 A6 2.08648 0.00015 0.00000 0.00734 0.00838 2.09486 A7 2.11482 -0.00029 0.00000 -0.00717 -0.00613 2.10869 A8 2.08855 0.00016 0.00000 0.00838 0.00872 2.09727 A9 1.75380 -0.00007 0.00000 -0.03374 -0.03522 1.71859 A10 1.62226 -0.00001 0.00000 -0.10334 -0.10345 1.51881 A11 2.00287 0.00028 0.00000 0.00137 0.00069 2.00356 A12 2.01201 -0.00017 0.00000 0.05661 0.05161 2.06361 A13 1.76551 -0.00001 0.00000 -0.00041 -0.00221 1.76330 A14 1.43515 -0.00009 0.00000 0.05310 0.05507 1.49022 A15 1.43495 -0.00064 0.00000 -0.09524 -0.09754 1.33741 A16 2.11592 -0.00008 0.00000 -0.00044 -0.00084 2.11509 A17 2.09630 -0.00003 0.00000 0.00320 0.00370 2.10000 A18 1.72200 0.00022 0.00000 0.00843 0.00751 1.72951 A19 2.00390 0.00005 0.00000 -0.00166 -0.00168 2.00222 A20 1.55548 0.00003 0.00000 -0.01111 -0.01195 1.54353 A21 1.77440 -0.00009 0.00000 -0.00126 0.00019 1.77459 A22 1.59198 0.00014 0.00000 0.01817 0.01821 1.61019 A23 1.92521 -0.00006 0.00000 -0.01149 -0.01793 1.90728 A24 2.01613 0.00015 0.00000 0.03573 0.03311 2.04924 A25 1.77409 -0.00046 0.00000 -0.08776 -0.09097 1.68312 A26 2.01722 -0.00036 0.00000 -0.01888 -0.01995 1.99727 A27 2.09426 -0.00025 0.00000 0.00024 0.00204 2.09630 A28 2.09031 0.00058 0.00000 0.00974 0.01010 2.10041 A29 1.90897 -0.00010 0.00000 0.01882 0.01215 1.92112 A30 1.61126 -0.00023 0.00000 -0.05488 -0.05091 1.56035 A31 1.55305 0.00037 0.00000 0.03448 0.03614 1.58918 A32 2.09098 0.00016 0.00000 0.00475 0.00480 2.09578 A33 2.10083 -0.00019 0.00000 -0.00149 -0.00127 2.09956 A34 2.01133 0.00002 0.00000 -0.00331 -0.00310 2.00823 D1 -0.00624 0.00000 0.00000 -0.00654 -0.00711 -0.01334 D2 -2.97621 -0.00002 0.00000 -0.00314 -0.00187 -2.97808 D3 2.96172 0.00003 0.00000 0.00385 0.00177 2.96349 D4 -0.00826 0.00001 0.00000 0.00725 0.00700 -0.00125 D5 -2.72464 0.00003 0.00000 0.01096 0.01051 -2.71413 D6 0.01181 -0.00014 0.00000 0.01377 0.01358 0.02539 D7 1.91340 -0.00012 0.00000 0.01900 0.02021 1.93361 D8 0.59273 -0.00001 0.00000 0.00021 0.00132 0.59405 D9 -2.95401 -0.00018 0.00000 0.00302 0.00439 -2.94961 D10 -1.05242 -0.00016 0.00000 0.00825 0.01102 -1.04140 D11 -0.64525 0.00061 0.00000 0.04534 0.04353 -0.60172 D12 2.92918 0.00015 0.00000 0.03807 0.03448 2.96366 D13 1.02010 0.00014 0.00000 0.05781 0.05732 1.07741 D14 1.48521 0.00026 0.00000 0.03578 0.03143 1.51664 D15 2.66997 0.00060 0.00000 0.04922 0.04935 2.71932 D16 -0.03878 0.00013 0.00000 0.04195 0.04030 0.00152 D17 -1.94786 0.00012 0.00000 0.06169 0.06313 -1.88473 D18 -1.48274 0.00025 0.00000 0.03966 0.03724 -1.44550 D19 2.13714 -0.00066 0.00000 0.02500 0.01781 2.15495 D20 -1.41745 -0.00024 0.00000 0.03371 0.02840 -1.38905 D21 0.20646 -0.00029 0.00000 0.12611 0.12327 0.32973 D22 -2.94001 -0.00018 0.00000 -0.18373 -0.18439 -3.12441 D23 -0.79763 -0.00041 0.00000 -0.17825 -0.17882 -0.97644 D24 1.19057 -0.00032 0.00000 -0.18055 -0.18090 1.00968 D25 -2.95023 -0.00055 0.00000 -0.17507 -0.17532 -3.12554 D26 1.00002 -0.00007 0.00000 -0.13327 -0.13421 0.86581 D27 -1.14306 -0.00011 0.00000 -0.11925 -0.12032 -1.26338 D28 3.12913 -0.00015 0.00000 -0.11722 -0.11745 3.01168 D29 -1.12025 0.00000 0.00000 -0.13158 -0.13185 -1.25211 D30 3.01985 -0.00005 0.00000 -0.11756 -0.11797 2.90189 D31 1.00886 -0.00008 0.00000 -0.11553 -0.11509 0.89377 D32 -3.13049 -0.00006 0.00000 -0.12732 -0.12754 3.02516 D33 1.00962 -0.00010 0.00000 -0.11330 -0.11365 0.89596 D34 -1.00138 -0.00013 0.00000 -0.11127 -0.11078 -1.11216 D35 -0.11755 0.00039 0.00000 0.17933 0.18021 0.06266 D36 1.70682 0.00010 0.00000 0.12541 0.12676 1.83358 D37 -1.87368 0.00008 0.00000 0.12448 0.12713 -1.74655 D38 0.35808 0.00044 0.00000 0.14396 0.13990 0.49798 D39 2.18245 0.00016 0.00000 0.09003 0.08644 2.26890 D40 -1.39804 0.00013 0.00000 0.08911 0.08682 -1.31123 D41 1.69525 0.00039 0.00000 0.19462 0.19199 1.88724 D42 -2.76356 0.00011 0.00000 0.14070 0.13853 -2.62503 D43 -0.06087 0.00008 0.00000 0.13977 0.13890 0.07803 D44 -1.88729 0.00024 0.00000 0.16712 0.16735 -1.71994 D45 -0.06291 -0.00005 0.00000 0.11319 0.11389 0.05098 D46 2.63977 -0.00007 0.00000 0.11227 0.11426 2.75404 Item Value Threshold Converged? Maximum Force 0.003469 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.349998 0.001800 NO RMS Displacement 0.081242 0.001200 NO Predicted change in Energy=-7.758597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279779 -1.340842 -0.695987 2 1 0 -1.050959 -1.933586 -1.213112 3 6 0 -0.262761 -1.335197 0.701186 4 1 0 -1.029661 -1.913991 1.239281 5 6 0 0.556908 -0.461115 1.392743 6 1 0 1.546989 -0.180984 0.995625 7 6 0 0.518803 -0.474453 -1.417145 8 1 0 1.514713 -0.179978 -1.052377 9 1 0 0.446100 -0.343140 2.479817 10 1 0 0.372560 -0.356247 -2.499344 11 6 0 -0.269788 1.349318 0.704679 12 1 0 0.438995 1.940530 1.277741 13 1 0 -1.210984 1.126431 1.234033 14 6 0 -0.234009 1.371412 -0.676982 15 1 0 -1.156729 1.213671 -1.255092 16 1 0 0.557903 1.929107 -1.204104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101582 0.000000 3 C 1.397289 2.154963 0.000000 4 H 2.153157 2.452565 1.101220 0.000000 5 C 2.415939 3.397631 1.383520 2.156758 0.000000 6 H 2.746617 3.833989 2.166586 3.114772 1.102921 7 C 1.381460 2.152871 2.416412 3.395086 2.810178 8 H 2.166753 3.111856 2.751168 3.838273 2.641030 9 H 3.407057 4.290505 2.156429 2.486840 1.099057 10 H 2.155707 2.483707 3.406666 4.286037 3.897862 11 C 3.032972 3.881444 2.684526 3.392991 2.105831 12 H 3.896105 4.840773 3.399303 4.125016 2.407285 13 H 3.267959 3.921457 2.691219 3.045828 2.381372 14 C 2.712707 3.446426 3.037417 3.885743 2.875320 15 H 2.758110 3.149313 3.335105 4.002538 3.571063 16 H 3.413570 4.184366 3.867726 4.822851 3.529416 6 7 8 9 10 6 H 0.000000 7 C 2.639081 0.000000 8 H 2.048257 1.100730 0.000000 9 H 1.855013 3.899851 3.693907 0.000000 10 H 3.691180 1.098415 1.851836 4.979721 0.000000 11 C 2.393147 2.906914 2.934354 2.555000 3.686098 12 H 2.409992 3.619519 3.329140 2.580733 4.421082 13 H 3.061468 3.547355 3.789960 2.541170 4.317875 14 C 2.894737 2.126448 2.367649 3.656174 2.583357 15 H 3.784294 2.383994 3.019926 4.352271 2.520224 16 H 3.204620 2.413300 2.320937 4.329767 2.633409 11 12 13 14 15 11 C 0.000000 12 H 1.086419 0.000000 13 H 1.102608 1.840407 0.000000 14 C 1.382300 2.144241 2.160202 0.000000 15 H 2.155404 3.080569 2.491244 1.100230 0.000000 16 H 2.159787 2.484719 3.117333 1.102727 1.858605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296046 -0.608989 -0.301805 2 1 0 -1.917154 -1.085535 -1.076795 3 6 0 -1.193287 0.784442 -0.287449 4 1 0 -1.727056 1.359594 -1.060092 5 6 0 -0.279778 1.415538 0.537988 6 1 0 -0.035913 1.002365 1.531091 7 6 0 -0.488387 -1.386695 0.505222 8 1 0 -0.177222 -1.040816 1.502794 9 1 0 -0.085530 2.491484 0.426040 10 1 0 -0.444637 -2.474859 0.362048 11 6 0 1.484927 0.601076 -0.272561 12 1 0 2.108901 1.133374 0.439913 13 1 0 1.306979 1.142301 -1.216571 14 6 0 1.410497 -0.778678 -0.233925 15 1 0 1.220291 -1.346715 -1.156780 16 1 0 1.923782 -1.341353 0.563535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3906625 3.8727394 2.4752595 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 142.3622237235 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.003165 0.000348 0.029130 Ang= -3.36 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) = 0.112143806124 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000106079 -0.001432484 0.000524057 2 1 -0.000244808 0.000301166 0.000136794 3 6 0.000363432 -0.000702263 -0.000739572 4 1 0.000234805 -0.000067070 0.000280767 5 6 0.000359891 0.001273919 0.000727588 6 1 -0.001438993 0.000712496 0.001035977 7 6 0.000345664 0.002360719 -0.000450926 8 1 0.000291493 -0.000130135 -0.000552231 9 1 0.000082385 -0.000370688 -0.000094339 10 1 -0.000141823 -0.000317539 -0.000136866 11 6 -0.006238126 -0.005365391 -0.001370965 12 1 0.007929615 0.003450037 0.004989677 13 1 -0.000180657 0.001315641 -0.001870885 14 6 -0.000056461 -0.000508164 -0.004135173 15 1 0.000130874 0.000133849 0.000256240 16 1 -0.001331211 -0.000654093 0.001399858 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929615 RMS 0.002104021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009061817 RMS 0.001094393 Search for a saddle point. Step number 36 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 17 18 20 21 23 26 27 28 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15150 0.00174 0.00607 0.01022 0.01087 Eigenvalues --- 0.01296 0.01507 0.01792 0.01871 0.02085 Eigenvalues --- 0.02398 0.02430 0.03008 0.03298 0.03574 Eigenvalues --- 0.03676 0.04786 0.05051 0.05516 0.05955 Eigenvalues --- 0.06267 0.07509 0.07766 0.08164 0.10841 Eigenvalues --- 0.12050 0.12488 0.13766 0.25693 0.27079 Eigenvalues --- 0.28850 0.34848 0.34914 0.35558 0.36337 Eigenvalues --- 0.37328 0.44627 0.52709 0.61566 0.66833 Eigenvalues --- 0.80220 1.36534 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D46 D8 1 -0.62905 -0.40993 0.22352 -0.18556 0.18042 A24 D11 A12 D42 D44 1 0.15700 -0.14491 0.13935 0.13809 -0.13764 RFO step: Lambda0=2.264727938D-05 Lambda=-9.11071473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02662402 RMS(Int)= 0.00065939 Iteration 2 RMS(Cart)= 0.00062311 RMS(Int)= 0.00023865 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08169 -0.00005 0.00000 0.00052 0.00052 2.08221 R2 2.64049 0.00046 0.00000 0.00097 0.00089 2.64139 R3 2.61058 0.00134 0.00000 0.00009 0.00005 2.61063 R4 2.08100 0.00001 0.00000 0.00109 0.00109 2.08210 R5 2.61447 0.00075 0.00000 -0.00338 -0.00342 2.61105 R6 2.08422 -0.00098 0.00000 -0.00511 -0.00474 2.07948 R7 2.07692 -0.00014 0.00000 -0.00008 -0.00008 2.07683 R8 3.97944 -0.00038 0.00000 0.02337 0.02278 4.00222 R9 4.50014 0.00047 0.00000 0.03725 0.03754 4.53768 R10 4.52239 -0.00029 0.00000 -0.04481 -0.04468 4.47771 R11 4.55422 -0.00046 0.00000 -0.15728 -0.15763 4.39659 R12 2.08008 0.00005 0.00000 0.00001 0.00001 2.08009 R13 2.07570 0.00012 0.00000 0.00080 0.00080 2.07650 R14 4.01840 -0.00055 0.00000 -0.00533 -0.00512 4.01329 R15 2.05303 0.00906 0.00000 0.02533 0.02560 2.07863 R16 2.08363 -0.00094 0.00000 -0.00608 -0.00603 2.07759 R17 2.61217 0.00247 0.00000 0.00042 0.00050 2.61267 R18 2.07913 -0.00026 0.00000 -0.00278 -0.00278 2.07636 R19 2.08385 -0.00196 0.00000 -0.00507 -0.00507 2.07878 A1 2.07157 -0.00028 0.00000 -0.00571 -0.00560 2.06596 A2 2.09104 -0.00010 0.00000 -0.00300 -0.00287 2.08817 A3 2.10878 0.00033 0.00000 0.00739 0.00710 2.11588 A4 2.06916 -0.00020 0.00000 -0.00285 -0.00273 2.06643 A5 2.10549 0.00089 0.00000 0.00965 0.00936 2.11485 A6 2.09486 -0.00072 0.00000 -0.00663 -0.00649 2.08837 A7 2.10869 0.00061 0.00000 0.00808 0.00805 2.11674 A8 2.09727 0.00001 0.00000 -0.00307 -0.00316 2.09411 A9 1.71859 -0.00046 0.00000 0.01400 0.01384 1.73242 A10 1.51881 -0.00029 0.00000 0.03831 0.03820 1.55701 A11 2.00356 -0.00076 0.00000 -0.00225 -0.00213 2.00142 A12 2.06361 -0.00006 0.00000 -0.04435 -0.04462 2.01900 A13 1.76330 0.00058 0.00000 0.01261 0.01225 1.77555 A14 1.49022 0.00070 0.00000 -0.00404 -0.00381 1.48642 A15 1.33741 0.00152 0.00000 0.05590 0.05599 1.39340 A16 2.11509 -0.00004 0.00000 0.00157 0.00150 2.11659 A17 2.10000 0.00006 0.00000 -0.00530 -0.00529 2.09471 A18 1.72951 -0.00039 0.00000 0.00544 0.00550 1.73501 A19 2.00222 -0.00012 0.00000 0.00039 0.00039 2.00261 A20 1.54353 0.00031 0.00000 0.00439 0.00422 1.54775 A21 1.77459 0.00036 0.00000 -0.00072 -0.00060 1.77399 A22 1.61019 -0.00089 0.00000 -0.03434 -0.03404 1.57615 A23 1.90728 0.00035 0.00000 0.01099 0.01027 1.91755 A24 2.04924 0.00041 0.00000 0.01044 0.00975 2.05899 A25 1.68312 0.00101 0.00000 0.03091 0.03068 1.71381 A26 1.99727 0.00055 0.00000 0.01264 0.01243 2.00970 A27 2.09630 0.00051 0.00000 -0.00071 -0.00065 2.09565 A28 2.10041 -0.00109 0.00000 -0.00578 -0.00571 2.09469 A29 1.92112 0.00022 0.00000 -0.00078 -0.00112 1.92000 A30 1.56035 0.00035 0.00000 0.01833 0.01857 1.57892 A31 1.58918 -0.00027 0.00000 -0.01370 -0.01372 1.57547 A32 2.09578 -0.00033 0.00000 0.00034 0.00029 2.09607 A33 2.09956 0.00000 0.00000 -0.00402 -0.00402 2.09554 A34 2.00823 0.00022 0.00000 0.00244 0.00250 2.01072 D1 -0.01334 0.00005 0.00000 0.01516 0.01514 0.00180 D2 -2.97808 0.00027 0.00000 0.01478 0.01495 -2.96313 D3 2.96349 -0.00034 0.00000 0.00571 0.00557 2.96906 D4 -0.00125 -0.00012 0.00000 0.00533 0.00538 0.00413 D5 -2.71413 0.00002 0.00000 -0.00034 -0.00034 -2.71446 D6 0.02539 -0.00029 0.00000 -0.01002 -0.01004 0.01536 D7 1.93361 -0.00010 0.00000 -0.00921 -0.00906 1.92455 D8 0.59405 0.00043 0.00000 0.00946 0.00959 0.60364 D9 -2.94961 0.00012 0.00000 -0.00023 -0.00011 -2.94972 D10 -1.04140 0.00032 0.00000 0.00058 0.00087 -1.04053 D11 -0.60172 -0.00052 0.00000 -0.00181 -0.00210 -0.60381 D12 2.96366 0.00004 0.00000 -0.00881 -0.00921 2.95445 D13 1.07741 -0.00035 0.00000 -0.03220 -0.03210 1.04532 D14 1.51664 -0.00060 0.00000 -0.02717 -0.02753 1.48911 D15 2.71932 -0.00035 0.00000 -0.00261 -0.00270 2.71663 D16 0.00152 0.00021 0.00000 -0.00961 -0.00981 -0.00830 D17 -1.88473 -0.00018 0.00000 -0.03301 -0.03270 -1.91743 D18 -1.44550 -0.00043 0.00000 -0.02797 -0.02813 -1.47363 D19 2.15495 0.00116 0.00000 -0.00779 -0.00859 2.14636 D20 -1.38905 0.00077 0.00000 -0.00151 -0.00222 -1.39127 D21 0.32973 0.00115 0.00000 -0.03224 -0.03196 0.29778 D22 -3.12441 0.00059 0.00000 0.06746 0.06735 -3.05706 D23 -0.97644 0.00085 0.00000 0.05448 0.05438 -0.92206 D24 1.00968 0.00056 0.00000 0.06226 0.06207 1.07175 D25 -3.12554 0.00082 0.00000 0.04929 0.04911 -3.07644 D26 0.86581 -0.00033 0.00000 0.02098 0.02093 0.88674 D27 -1.26338 -0.00016 0.00000 0.01300 0.01289 -1.25050 D28 3.01168 -0.00039 0.00000 0.01024 0.01022 3.02190 D29 -1.25211 -0.00031 0.00000 0.01828 0.01828 -1.23382 D30 2.90189 -0.00015 0.00000 0.01030 0.01024 2.91212 D31 0.89377 -0.00038 0.00000 0.00754 0.00757 0.90134 D32 3.02516 -0.00028 0.00000 0.01699 0.01701 3.04217 D33 0.89596 -0.00011 0.00000 0.00901 0.00897 0.90493 D34 -1.11216 -0.00034 0.00000 0.00625 0.00630 -1.10586 D35 0.06266 -0.00021 0.00000 -0.04212 -0.04209 0.02057 D36 1.83358 0.00021 0.00000 -0.01946 -0.01934 1.81424 D37 -1.74655 -0.00002 0.00000 -0.02211 -0.02194 -1.76848 D38 0.49798 -0.00004 0.00000 -0.02445 -0.02498 0.47299 D39 2.26890 0.00039 0.00000 -0.00179 -0.00223 2.26667 D40 -1.31123 0.00015 0.00000 -0.00444 -0.00483 -1.31606 D41 1.88724 -0.00084 0.00000 -0.07831 -0.07835 1.80889 D42 -2.62503 -0.00041 0.00000 -0.05566 -0.05560 -2.68063 D43 0.07803 -0.00065 0.00000 -0.05831 -0.05820 0.01984 D44 -1.71994 -0.00077 0.00000 -0.05993 -0.06001 -1.77995 D45 0.05098 -0.00034 0.00000 -0.03727 -0.03726 0.01372 D46 2.75404 -0.00058 0.00000 -0.03993 -0.03985 2.71419 Item Value Threshold Converged? Maximum Force 0.009062 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.129057 0.001800 NO RMS Displacement 0.026475 0.001200 NO Predicted change in Energy=-4.822532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266047 -1.345171 -0.699172 2 1 0 -1.034622 -1.940264 -1.218059 3 6 0 -0.255411 -1.347857 0.698546 4 1 0 -1.014708 -1.946154 1.227192 5 6 0 0.538534 -0.468394 1.409405 6 1 0 1.526906 -0.161038 1.035821 7 6 0 0.520013 -0.466908 -1.419778 8 1 0 1.515673 -0.164658 -1.060716 9 1 0 0.405367 -0.362921 2.495210 10 1 0 0.367570 -0.353802 -2.502095 11 6 0 -0.257705 1.360717 0.698219 12 1 0 0.507289 1.918341 1.258361 13 1 0 -1.197020 1.182500 1.241026 14 6 0 -0.249042 1.370989 -0.684280 15 1 0 -1.182455 1.214033 -1.242294 16 1 0 0.533957 1.921524 -1.226424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101856 0.000000 3 C 1.397761 2.152090 0.000000 4 H 2.152337 2.445340 1.101798 0.000000 5 C 2.421195 3.397762 1.381711 2.151635 0.000000 6 H 2.761712 3.847992 2.167706 3.111762 1.100415 7 C 1.381488 2.151361 2.421704 3.398528 2.829245 8 H 2.167683 3.111516 2.762553 3.848516 2.673678 9 H 3.408767 4.283684 2.152843 2.476108 1.099013 10 H 2.152862 2.476237 3.408864 4.284141 3.916911 11 C 3.045423 3.895150 2.708575 3.433404 2.117883 12 H 3.883362 4.837249 3.400464 4.153525 2.391714 13 H 3.319668 3.978081 2.753837 3.133992 2.401239 14 C 2.716254 3.444771 3.050307 3.904281 2.896053 15 H 2.772059 3.157852 3.345079 4.014136 3.581044 16 H 3.404306 4.168203 3.875238 4.835032 3.557995 6 7 8 9 10 6 H 0.000000 7 C 2.671583 0.000000 8 H 2.096570 1.100736 0.000000 9 H 1.851600 3.918047 3.730509 0.000000 10 H 3.728011 1.098836 1.852428 4.997456 0.000000 11 C 2.369504 2.903614 2.926686 2.576775 3.684095 12 H 2.326577 3.586364 3.276255 2.596987 4.395815 13 H 3.044171 3.570522 3.804149 2.555180 4.338101 14 C 2.908581 2.123740 2.369417 3.680197 2.580614 15 H 3.797534 2.399055 3.035400 4.356248 2.539249 16 H 3.231217 2.396287 2.311576 4.368728 2.613835 11 12 13 14 15 11 C 0.000000 12 H 1.099963 0.000000 13 H 1.099415 1.856456 0.000000 14 C 1.382564 2.155338 2.154296 0.000000 15 H 2.154593 3.099122 2.483563 1.098761 0.000000 16 H 2.155339 2.484930 3.103345 1.100044 1.856574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262210 -0.685433 -0.289483 2 1 0 -1.855806 -1.199929 -1.062156 3 6 0 -1.247943 0.712245 -0.283963 4 1 0 -1.832050 1.245271 -1.051204 5 6 0 -0.367925 1.415332 0.516263 6 1 0 -0.075141 1.041758 1.509054 7 6 0 -0.400786 -1.413709 0.508058 8 1 0 -0.104238 -1.054607 1.505416 9 1 0 -0.247867 2.499265 0.380221 10 1 0 -0.299366 -2.497888 0.360710 11 6 0 1.460311 0.678949 -0.258800 12 1 0 2.016983 1.235139 0.509763 13 1 0 1.298221 1.220346 -1.201842 14 6 0 1.453619 -0.703530 -0.245000 15 1 0 1.299292 -1.263101 -1.177919 16 1 0 1.989567 -1.249382 0.545507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756751 3.8556932 2.4524221 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 142.1864162844 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.001726 0.000098 -0.028735 Ang= 3.30 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) = 0.111665220849 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000145409 0.000015200 -0.000198279 2 1 -0.000074144 0.000061164 0.000005829 3 6 0.000126064 0.000106994 0.000021594 4 1 -0.000047478 0.000032447 -0.000008306 5 6 0.000071458 -0.000581777 0.000361267 6 1 0.000143492 0.000184934 -0.000190412 7 6 0.000146378 -0.000334433 0.000045167 8 1 -0.000068178 0.000071082 0.000057833 9 1 -0.000101820 0.000078848 -0.000047874 10 1 -0.000004288 0.000016550 -0.000000767 11 6 -0.000214980 0.000415800 -0.000344452 12 1 0.000422833 -0.000228500 0.000007502 13 1 -0.000302674 0.000087450 0.000019774 14 6 0.000179934 0.000234365 0.000396270 15 1 -0.000519139 -0.000243271 -0.000203721 16 1 0.000097135 0.000083147 0.000078576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581777 RMS 0.000211113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579228 RMS 0.000093267 Search for a saddle point. Step number 37 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 16 17 18 20 21 23 25 26 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15069 0.00159 0.00732 0.01041 0.01116 Eigenvalues --- 0.01310 0.01549 0.01812 0.01894 0.02076 Eigenvalues --- 0.02413 0.02552 0.03105 0.03422 0.03623 Eigenvalues --- 0.04022 0.04796 0.05043 0.05579 0.05941 Eigenvalues --- 0.06317 0.07435 0.07876 0.08000 0.10782 Eigenvalues --- 0.12051 0.12485 0.13768 0.25711 0.27207 Eigenvalues --- 0.29062 0.34848 0.34916 0.35559 0.36346 Eigenvalues --- 0.37328 0.44419 0.52350 0.61546 0.66136 Eigenvalues --- 0.76256 1.36147 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.62684 0.41192 -0.22294 -0.18369 0.17727 A24 D11 D42 A12 D44 1 -0.15578 0.15039 -0.13948 -0.13876 0.13501 RFO step: Lambda0=9.396359059D-07 Lambda=-2.68209379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01170529 RMS(Int)= 0.00010487 Iteration 2 RMS(Cart)= 0.00010420 RMS(Int)= 0.00003986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 0.00002 0.00000 -0.00001 -0.00001 2.08219 R2 2.64139 0.00006 0.00000 -0.00027 -0.00026 2.64112 R3 2.61063 -0.00017 0.00000 0.00038 0.00038 2.61102 R4 2.08210 0.00001 0.00000 0.00010 0.00010 2.08219 R5 2.61105 -0.00010 0.00000 -0.00025 -0.00024 2.61082 R6 2.07948 0.00022 0.00000 0.00087 0.00090 2.08039 R7 2.07683 -0.00003 0.00000 -0.00019 -0.00019 2.07664 R8 4.00222 0.00014 0.00000 0.00460 0.00448 4.00670 R9 4.53768 0.00017 0.00000 0.00056 0.00059 4.53827 R10 4.47771 0.00011 0.00000 -0.00490 -0.00495 4.47276 R11 4.39659 -0.00011 0.00000 -0.02889 -0.02883 4.36776 R12 2.08009 -0.00002 0.00000 0.00012 0.00012 2.08021 R13 2.07650 0.00000 0.00000 0.00017 0.00017 2.07667 R14 4.01329 0.00019 0.00000 -0.00964 -0.00961 4.00367 R15 2.07863 0.00017 0.00000 -0.00112 -0.00109 2.07754 R16 2.07759 0.00017 0.00000 0.00008 0.00012 2.07771 R17 2.61267 -0.00024 0.00000 0.00029 0.00028 2.61295 R18 2.07636 0.00058 0.00000 0.00148 0.00148 2.07784 R19 2.07878 0.00007 0.00000 0.00100 0.00100 2.07978 A1 2.06596 0.00001 0.00000 0.00024 0.00025 2.06621 A2 2.08817 0.00001 0.00000 -0.00002 0.00000 2.08817 A3 2.11588 -0.00002 0.00000 -0.00066 -0.00069 2.11519 A4 2.06643 -0.00001 0.00000 -0.00017 -0.00017 2.06626 A5 2.11485 0.00000 0.00000 0.00042 0.00041 2.11526 A6 2.08837 0.00001 0.00000 -0.00023 -0.00021 2.08816 A7 2.11674 -0.00007 0.00000 -0.00009 -0.00007 2.11667 A8 2.09411 0.00004 0.00000 -0.00008 -0.00008 2.09403 A9 1.73242 -0.00001 0.00000 0.00244 0.00241 1.73483 A10 1.55701 -0.00001 0.00000 0.01200 0.01200 1.56901 A11 2.00142 0.00006 0.00000 0.00161 0.00159 2.00301 A12 2.01900 -0.00003 0.00000 -0.00724 -0.00733 2.01167 A13 1.77555 -0.00003 0.00000 -0.00124 -0.00126 1.77429 A14 1.48642 -0.00004 0.00000 -0.00937 -0.00934 1.47708 A15 1.39340 0.00003 0.00000 0.01250 0.01245 1.40585 A16 2.11659 0.00002 0.00000 0.00002 0.00001 2.11660 A17 2.09471 -0.00001 0.00000 -0.00060 -0.00059 2.09412 A18 1.73501 0.00001 0.00000 -0.00146 -0.00149 1.73352 A19 2.00261 0.00002 0.00000 -0.00013 -0.00014 2.00248 A20 1.54775 -0.00005 0.00000 0.00319 0.00318 1.55093 A21 1.77399 -0.00003 0.00000 0.00032 0.00035 1.77434 A22 1.57615 -0.00009 0.00000 -0.00227 -0.00226 1.57389 A23 1.91755 0.00004 0.00000 0.00154 0.00142 1.91897 A24 2.05899 0.00002 0.00000 -0.00349 -0.00355 2.05544 A25 1.71381 0.00000 0.00000 0.01003 0.00997 1.72378 A26 2.00970 0.00009 0.00000 0.00207 0.00206 2.01176 A27 2.09565 -0.00003 0.00000 -0.00165 -0.00163 2.09402 A28 2.09469 -0.00003 0.00000 0.00080 0.00082 2.09551 A29 1.92000 -0.00004 0.00000 -0.00097 -0.00111 1.91888 A30 1.57892 0.00002 0.00000 0.00771 0.00779 1.58671 A31 1.57547 0.00002 0.00000 -0.00280 -0.00276 1.57271 A32 2.09607 0.00000 0.00000 -0.00090 -0.00090 2.09517 A33 2.09554 -0.00008 0.00000 -0.00099 -0.00098 2.09457 A34 2.01072 0.00009 0.00000 0.00033 0.00033 2.01105 D1 0.00180 0.00001 0.00000 -0.00120 -0.00121 0.00059 D2 -2.96313 0.00002 0.00000 -0.00137 -0.00135 -2.96448 D3 2.96906 -0.00002 0.00000 -0.00409 -0.00413 2.96493 D4 0.00413 -0.00002 0.00000 -0.00426 -0.00427 -0.00014 D5 -2.71446 -0.00009 0.00000 -0.00328 -0.00329 -2.71776 D6 0.01536 -0.00001 0.00000 -0.00535 -0.00535 0.01001 D7 1.92455 -0.00004 0.00000 -0.00617 -0.00615 1.91841 D8 0.60364 -0.00006 0.00000 -0.00038 -0.00036 0.60328 D9 -2.94972 0.00002 0.00000 -0.00245 -0.00242 -2.95214 D10 -1.04053 -0.00001 0.00000 -0.00327 -0.00321 -1.04374 D11 -0.60381 0.00009 0.00000 0.00059 0.00057 -0.60325 D12 2.95445 -0.00003 0.00000 -0.00380 -0.00385 2.95059 D13 1.04532 0.00000 0.00000 -0.00390 -0.00391 1.04141 D14 1.48911 0.00002 0.00000 0.00006 -0.00004 1.48908 D15 2.71663 0.00009 0.00000 0.00041 0.00042 2.71705 D16 -0.00830 -0.00003 0.00000 -0.00398 -0.00400 -0.01230 D17 -1.91743 0.00000 0.00000 -0.00408 -0.00405 -1.92148 D18 -1.47363 0.00003 0.00000 -0.00012 -0.00018 -1.47382 D19 2.14636 -0.00002 0.00000 -0.00615 -0.00626 2.14011 D20 -1.39127 0.00009 0.00000 -0.00233 -0.00240 -1.39367 D21 0.29778 0.00007 0.00000 -0.01671 -0.01675 0.28102 D22 -3.05706 0.00010 0.00000 0.02509 0.02507 -3.03199 D23 -0.92206 0.00004 0.00000 0.02268 0.02265 -0.89941 D24 1.07175 0.00007 0.00000 0.02472 0.02472 1.09646 D25 -3.07644 0.00001 0.00000 0.02231 0.02230 -3.05414 D26 0.88674 0.00006 0.00000 0.02244 0.02243 0.90917 D27 -1.25050 0.00006 0.00000 0.02028 0.02027 -1.23023 D28 3.02190 -0.00003 0.00000 0.01992 0.01991 3.04181 D29 -1.23382 0.00005 0.00000 0.02195 0.02196 -1.21187 D30 2.91212 0.00004 0.00000 0.01980 0.01980 2.93192 D31 0.90134 -0.00004 0.00000 0.01943 0.01944 0.92077 D32 3.04217 0.00004 0.00000 0.02138 0.02138 3.06355 D33 0.90493 0.00004 0.00000 0.01923 0.01922 0.92415 D34 -1.10586 -0.00005 0.00000 0.01886 0.01886 -1.08700 D35 0.02057 -0.00004 0.00000 -0.02623 -0.02622 -0.00565 D36 1.81424 -0.00004 0.00000 -0.01762 -0.01760 1.79664 D37 -1.76848 0.00000 0.00000 -0.02155 -0.02151 -1.78999 D38 0.47299 -0.00001 0.00000 -0.02070 -0.02075 0.45224 D39 2.26667 -0.00001 0.00000 -0.01208 -0.01214 2.25453 D40 -1.31606 0.00003 0.00000 -0.01602 -0.01604 -1.33210 D41 1.80889 -0.00015 0.00000 -0.02887 -0.02892 1.77997 D42 -2.68063 -0.00015 0.00000 -0.02026 -0.02030 -2.70093 D43 0.01984 -0.00011 0.00000 -0.02419 -0.02421 -0.00437 D44 -1.77995 -0.00003 0.00000 -0.02523 -0.02522 -1.80517 D45 0.01372 -0.00002 0.00000 -0.01661 -0.01661 -0.00288 D46 2.71419 0.00001 0.00000 -0.02055 -0.02051 2.69367 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.045479 0.001800 NO RMS Displacement 0.011700 0.001200 NO Predicted change in Energy=-1.316011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262046 -1.344573 -0.701446 2 1 0 -1.027926 -1.938966 -1.225082 3 6 0 -0.258001 -1.349356 0.696161 4 1 0 -1.020477 -1.947767 1.220190 5 6 0 0.533310 -0.472153 1.412484 6 1 0 1.524076 -0.164752 1.043902 7 6 0 0.525092 -0.462257 -1.416288 8 1 0 1.517840 -0.157342 -1.051275 9 1 0 0.392354 -0.365872 2.497123 10 1 0 0.378948 -0.349524 -2.499604 11 6 0 -0.249430 1.363745 0.696747 12 1 0 0.531355 1.913104 1.241936 13 1 0 -1.183363 1.199709 1.253262 14 6 0 -0.258230 1.365772 -0.685938 15 1 0 -1.198940 1.200605 -1.230713 16 1 0 0.513737 1.920564 -1.240499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397621 2.152115 0.000000 4 H 2.152149 2.445299 1.101849 0.000000 5 C 2.421241 3.397904 1.381585 2.151434 0.000000 6 H 2.761965 3.848226 2.167951 3.112069 1.100894 7 C 1.381690 2.151534 2.421285 3.398021 2.828802 8 H 2.167923 3.112124 2.761891 3.848146 2.671800 9 H 3.408363 4.283297 2.152596 2.475691 1.098911 10 H 2.152758 2.475889 3.408560 4.283648 3.917052 11 C 3.047965 3.899664 2.713115 3.440148 2.120255 12 H 3.875394 4.832803 3.400677 4.161128 2.391347 13 H 3.338126 4.002203 2.768464 3.151862 2.401550 14 C 2.710392 3.435754 3.046657 3.897934 2.899635 15 H 2.763300 3.144230 3.331743 3.993874 3.575654 16 H 3.399049 4.156072 3.877964 4.834541 3.572646 6 7 8 9 10 6 H 0.000000 7 C 2.671893 0.000000 8 H 2.095199 1.100797 0.000000 9 H 1.852861 3.916848 3.728449 0.000000 10 H 3.728524 1.098927 1.852475 4.996772 0.000000 11 C 2.366885 2.898117 2.914194 2.577753 3.680599 12 H 2.311319 3.564903 3.243257 2.605484 4.375138 13 H 3.039048 3.578749 3.801181 2.545804 4.350281 14 C 2.917442 2.118654 2.368073 3.681539 2.576358 15 H 3.801696 2.402465 3.042550 4.345438 2.550043 16 H 3.253892 2.389323 2.315539 4.383188 2.599387 11 12 13 14 15 11 C 0.000000 12 H 1.099387 0.000000 13 H 1.099476 1.857235 0.000000 14 C 1.382715 2.154000 2.154982 0.000000 15 H 2.154829 3.100899 2.484024 1.099544 0.000000 16 H 2.155317 2.482509 3.101390 1.100574 1.857875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253058 -0.702618 -0.285775 2 1 0 -1.839621 -1.228910 -1.055860 3 6 0 -1.257556 0.694995 -0.286842 4 1 0 -1.847927 1.216375 -1.057360 5 6 0 -0.388415 1.414010 0.510899 6 1 0 -0.091363 1.048961 1.506120 7 6 0 -0.379096 -1.414775 0.513031 8 1 0 -0.084379 -1.046226 1.507550 9 1 0 -0.280428 2.498110 0.367122 10 1 0 -0.265112 -2.498636 0.371986 11 6 0 1.455312 0.695080 -0.250214 12 1 0 1.996694 1.242987 0.534232 13 1 0 1.301074 1.248238 -1.187803 14 6 0 1.457107 -0.687629 -0.253983 15 1 0 1.301550 -1.235778 -1.194372 16 1 0 2.003755 -1.239497 0.525684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767140 3.8579917 2.4535745 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 142.1996116776 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000415 -0.000034 -0.006115 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656115654 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.000024947 -0.000027878 0.000032785 2 1 0.000007381 -0.000014840 0.000002714 3 6 -0.000035089 -0.000031010 -0.000045068 4 1 -0.000022545 0.000009682 -0.000010468 5 6 0.000193582 -0.000054311 0.000087730 6 1 -0.000055751 -0.000097566 0.000047220 7 6 0.000101528 -0.000157403 -0.000121292 8 1 -0.000013997 -0.000031178 0.000013373 9 1 0.000047456 0.000027675 -0.000014601 10 1 -0.000001481 0.000027396 0.000009659 11 6 -0.000360558 -0.000077887 -0.000328563 12 1 0.000388512 0.000308347 0.000295351 13 1 -0.000117159 -0.000072859 -0.000009614 14 6 0.000078273 0.000317523 -0.000128759 15 1 -0.000084737 -0.000019094 0.000017676 16 1 -0.000100469 -0.000106597 0.000151857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388512 RMS 0.000136793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515859 RMS 0.000067386 Search for a saddle point. Step number 38 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15066 0.00181 0.00778 0.01014 0.01188 Eigenvalues --- 0.01446 0.01560 0.01826 0.01920 0.02074 Eigenvalues --- 0.02386 0.02557 0.03089 0.03553 0.03646 Eigenvalues --- 0.04727 0.04827 0.05019 0.05598 0.05927 Eigenvalues --- 0.06435 0.07227 0.07983 0.08206 0.10758 Eigenvalues --- 0.12053 0.12483 0.13775 0.25726 0.27506 Eigenvalues --- 0.29002 0.34847 0.34916 0.35553 0.36347 Eigenvalues --- 0.37323 0.42915 0.50475 0.61350 0.62445 Eigenvalues --- 0.70840 1.35624 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.62432 0.41428 -0.22062 -0.18673 0.17267 A24 D11 D42 A12 D5 1 -0.15722 0.15374 -0.14111 -0.13933 -0.13720 RFO step: Lambda0=1.840291582D-07 Lambda=-3.59241069D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217425 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R2 2.64112 0.00001 0.00000 -0.00008 -0.00008 2.64104 R3 2.61102 0.00004 0.00000 0.00010 0.00009 2.61111 R4 2.08219 0.00001 0.00000 0.00001 0.00001 2.08220 R5 2.61082 0.00010 0.00000 0.00043 0.00043 2.61124 R6 2.08039 -0.00009 0.00000 -0.00020 -0.00020 2.08019 R7 2.07664 -0.00002 0.00000 0.00000 0.00000 2.07664 R8 4.00670 0.00007 0.00000 -0.00205 -0.00205 4.00465 R9 4.53827 0.00005 0.00000 -0.00051 -0.00051 4.53776 R10 4.47276 0.00005 0.00000 0.00378 0.00378 4.47654 R11 4.36776 0.00007 0.00000 0.00777 0.00777 4.37553 R12 2.08021 -0.00002 0.00000 -0.00007 -0.00007 2.08014 R13 2.07667 -0.00001 0.00000 -0.00010 -0.00010 2.07657 R14 4.00367 0.00020 0.00000 0.00270 0.00270 4.00638 R15 2.07754 0.00052 0.00000 0.00209 0.00209 2.07963 R16 2.07771 0.00007 0.00000 0.00012 0.00012 2.07783 R17 2.61295 0.00001 0.00000 0.00029 0.00029 2.61324 R18 2.07784 0.00007 0.00000 -0.00004 -0.00004 2.07780 R19 2.07978 -0.00020 0.00000 -0.00092 -0.00092 2.07887 A1 2.06621 -0.00001 0.00000 -0.00002 -0.00002 2.06619 A2 2.08817 0.00001 0.00000 0.00003 0.00003 2.08820 A3 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A4 2.06626 -0.00003 0.00000 -0.00005 -0.00005 2.06621 A5 2.11526 0.00003 0.00000 0.00010 0.00010 2.11536 A6 2.08816 -0.00001 0.00000 -0.00008 -0.00008 2.08808 A7 2.11667 0.00002 0.00000 -0.00018 -0.00018 2.11649 A8 2.09403 0.00002 0.00000 0.00010 0.00010 2.09413 A9 1.73483 -0.00004 0.00000 -0.00060 -0.00060 1.73424 A10 1.56901 -0.00005 0.00000 -0.00258 -0.00258 1.56643 A11 2.00301 -0.00004 0.00000 -0.00059 -0.00060 2.00242 A12 2.01167 0.00003 0.00000 0.00359 0.00359 2.01526 A13 1.77429 0.00001 0.00000 -0.00068 -0.00068 1.77361 A14 1.47708 0.00002 0.00000 0.00088 0.00089 1.47797 A15 1.40585 0.00009 0.00000 -0.00374 -0.00374 1.40211 A16 2.11660 -0.00002 0.00000 -0.00069 -0.00069 2.11591 A17 2.09412 0.00002 0.00000 0.00030 0.00030 2.09442 A18 1.73352 -0.00002 0.00000 0.00043 0.00043 1.73394 A19 2.00248 0.00000 0.00000 0.00040 0.00040 2.00288 A20 1.55093 0.00002 0.00000 0.00006 0.00006 1.55099 A21 1.77434 -0.00001 0.00000 -0.00060 -0.00059 1.77375 A22 1.57389 -0.00004 0.00000 0.00016 0.00016 1.57405 A23 1.91897 0.00004 0.00000 0.00039 0.00038 1.91935 A24 2.05544 -0.00005 0.00000 0.00074 0.00073 2.05617 A25 1.72378 0.00006 0.00000 -0.00105 -0.00105 1.72273 A26 2.01176 0.00004 0.00000 0.00032 0.00032 2.01208 A27 2.09402 0.00001 0.00000 0.00005 0.00005 2.09407 A28 2.09551 -0.00004 0.00000 -0.00086 -0.00086 2.09465 A29 1.91888 -0.00003 0.00000 -0.00038 -0.00039 1.91849 A30 1.58671 0.00002 0.00000 -0.00151 -0.00151 1.58520 A31 1.57271 0.00003 0.00000 0.00081 0.00082 1.57352 A32 2.09517 -0.00002 0.00000 -0.00034 -0.00034 2.09483 A33 2.09457 -0.00003 0.00000 -0.00046 -0.00046 2.09410 A34 2.01105 0.00004 0.00000 0.00137 0.00137 2.01242 D1 0.00059 0.00000 0.00000 -0.00041 -0.00042 0.00017 D2 -2.96448 0.00000 0.00000 -0.00022 -0.00022 -2.96470 D3 2.96493 0.00000 0.00000 -0.00018 -0.00018 2.96475 D4 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D5 -2.71776 0.00001 0.00000 0.00158 0.00158 -2.71618 D6 0.01001 0.00002 0.00000 0.00170 0.00170 0.01171 D7 1.91841 0.00000 0.00000 0.00138 0.00138 1.91979 D8 0.60328 0.00000 0.00000 0.00135 0.00135 0.60463 D9 -2.95214 0.00002 0.00000 0.00147 0.00147 -2.95067 D10 -1.04374 0.00000 0.00000 0.00115 0.00115 -1.04259 D11 -0.60325 0.00001 0.00000 -0.00197 -0.00197 -0.60522 D12 2.95059 0.00001 0.00000 0.00006 0.00006 2.95065 D13 1.04141 0.00001 0.00000 0.00125 0.00125 1.04266 D14 1.48908 0.00001 0.00000 0.00054 0.00054 1.48961 D15 2.71705 0.00001 0.00000 -0.00178 -0.00178 2.71527 D16 -0.01230 0.00001 0.00000 0.00025 0.00025 -0.01205 D17 -1.92148 0.00001 0.00000 0.00144 0.00144 -1.92004 D18 -1.47382 0.00001 0.00000 0.00074 0.00073 -1.47308 D19 2.14011 0.00005 0.00000 0.00239 0.00239 2.14250 D20 -1.39367 0.00006 0.00000 0.00061 0.00061 -1.39306 D21 0.28102 0.00008 0.00000 0.00322 0.00322 0.28425 D22 -3.03199 0.00001 0.00000 -0.00439 -0.00439 -3.03638 D23 -0.89941 0.00001 0.00000 -0.00418 -0.00418 -0.90359 D24 1.09646 -0.00001 0.00000 -0.00406 -0.00406 1.09240 D25 -3.05414 -0.00001 0.00000 -0.00385 -0.00385 -3.05799 D26 0.90917 -0.00001 0.00000 -0.00421 -0.00421 0.90496 D27 -1.23023 0.00001 0.00000 -0.00308 -0.00308 -1.23331 D28 3.04181 -0.00003 0.00000 -0.00445 -0.00445 3.03736 D29 -1.21187 0.00001 0.00000 -0.00355 -0.00355 -1.21542 D30 2.93192 0.00003 0.00000 -0.00242 -0.00242 2.92949 D31 0.92077 -0.00001 0.00000 -0.00380 -0.00380 0.91698 D32 3.06355 0.00001 0.00000 -0.00393 -0.00393 3.05961 D33 0.92415 0.00002 0.00000 -0.00280 -0.00280 0.92134 D34 -1.08700 -0.00002 0.00000 -0.00418 -0.00418 -1.09117 D35 -0.00565 0.00002 0.00000 0.00488 0.00488 -0.00077 D36 1.79664 0.00001 0.00000 0.00254 0.00254 1.79917 D37 -1.78999 0.00001 0.00000 0.00434 0.00434 -1.78565 D38 0.45224 0.00000 0.00000 0.00368 0.00367 0.45592 D39 2.25453 -0.00001 0.00000 0.00133 0.00133 2.25586 D40 -1.33210 0.00000 0.00000 0.00314 0.00314 -1.32896 D41 1.77997 0.00000 0.00000 0.00537 0.00536 1.78533 D42 -2.70093 -0.00001 0.00000 0.00302 0.00302 -2.69791 D43 -0.00437 0.00000 0.00000 0.00483 0.00483 0.00045 D44 -1.80517 0.00003 0.00000 0.00419 0.00419 -1.80098 D45 -0.00288 0.00003 0.00000 0.00185 0.00185 -0.00104 D46 2.69367 0.00003 0.00000 0.00365 0.00365 2.69732 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006703 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-1.704218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262522 -1.344967 -0.701182 2 1 0 -1.028649 -1.939872 -1.223874 3 6 0 -0.257509 -1.348817 0.696384 4 1 0 -1.019769 -1.946736 1.221295 5 6 0 0.534392 -0.471056 1.411806 6 1 0 1.525588 -0.165457 1.043193 7 6 0 0.524166 -0.463130 -1.417207 8 1 0 1.517583 -0.159418 -1.053123 9 1 0 0.394238 -0.364093 2.496481 10 1 0 0.376579 -0.349896 -2.500224 11 6 0 -0.250933 1.362858 0.697030 12 1 0 0.527860 1.914185 1.245305 13 1 0 -1.186230 1.196162 1.250579 14 6 0 -0.256907 1.367102 -0.685818 15 1 0 -1.196674 1.202830 -1.232447 16 1 0 0.517086 1.921241 -1.237235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101849 0.000000 3 C 1.397580 2.152068 0.000000 4 H 2.152084 2.445196 1.101853 0.000000 5 C 2.421469 3.398136 1.381811 2.151591 0.000000 6 H 2.762503 3.848671 2.167960 3.111835 1.100789 7 C 1.381740 2.151599 2.421307 3.398017 2.829043 8 H 2.167524 3.111666 2.761593 3.847810 2.672014 9 H 3.408591 4.283542 2.152860 2.475939 1.098910 10 H 2.152944 2.476238 3.408550 4.283619 3.917086 11 C 3.047531 3.899069 2.711683 3.437932 2.119170 12 H 3.877575 4.834597 3.400780 4.159621 2.391055 13 H 3.334658 3.997807 2.765244 3.147440 2.401281 14 C 2.712118 3.438193 3.047409 3.898790 2.899140 15 H 2.765167 3.147202 3.333665 3.996488 3.576390 16 H 3.400479 4.159047 3.877133 4.833999 3.569427 6 7 8 9 10 6 H 0.000000 7 C 2.673018 0.000000 8 H 2.096341 1.100761 0.000000 9 H 1.852419 3.917097 3.728738 0.000000 10 H 3.729617 1.098876 1.852639 4.996756 0.000000 11 C 2.368882 2.899140 2.916849 2.576165 3.680996 12 H 2.315432 3.569400 3.249947 2.602662 4.379262 13 H 3.041542 3.577121 3.802006 2.546477 4.347550 14 C 2.918135 2.120084 2.369387 3.680769 2.577102 15 H 3.802823 2.402259 3.042214 4.346396 2.548203 16 H 3.251421 2.391164 2.316038 4.379324 2.602488 11 12 13 14 15 11 C 0.000000 12 H 1.100493 0.000000 13 H 1.099538 1.858411 0.000000 14 C 1.382868 2.155086 2.154645 0.000000 15 H 2.154743 3.101500 2.483057 1.099522 0.000000 16 H 2.154769 2.482574 3.101007 1.100089 1.858255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256450 -0.697030 -0.286304 2 1 0 -1.845653 -1.219985 -1.056647 3 6 0 -1.254147 0.700548 -0.286538 4 1 0 -1.841753 1.225207 -1.056948 5 6 0 -0.381519 1.415082 0.511812 6 1 0 -0.087907 1.048869 1.507510 7 6 0 -0.386048 -1.413958 0.512208 8 1 0 -0.091092 -1.047469 1.507378 9 1 0 -0.268286 2.498740 0.368742 10 1 0 -0.276092 -2.498011 0.369847 11 6 0 1.457288 0.689286 -0.251659 12 1 0 2.002898 1.238062 0.530799 13 1 0 1.302809 1.240031 -1.190701 14 6 0 1.455455 -0.693581 -0.252437 15 1 0 1.298561 -1.243022 -1.191824 16 1 0 1.999043 -1.244508 0.529348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760605 3.8574028 2.4533012 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 142.1932534836 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.000039 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) = 0.111654873146 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000028571 0.000022214 0.000044634 2 1 -0.000011312 0.000005703 0.000002959 3 6 0.000035194 0.000006855 -0.000016265 4 1 -0.000017607 0.000016820 -0.000006945 5 6 0.000064551 -0.000124307 0.000027490 6 1 -0.000046444 0.000014176 -0.000045982 7 6 0.000071843 -0.000098283 -0.000015063 8 1 -0.000019842 0.000053288 0.000002821 9 1 0.000008829 -0.000001623 0.000003858 10 1 0.000011453 0.000006334 -0.000000366 11 6 0.000093421 0.000187262 -0.000055429 12 1 -0.000127026 -0.000101226 -0.000081422 13 1 -0.000055350 0.000006699 0.000032915 14 6 0.000030799 -0.000032530 0.000199818 15 1 -0.000049333 0.000007062 -0.000028848 16 1 0.000039394 0.000031554 -0.000064174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199818 RMS 0.000062091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173318 RMS 0.000027683 Search for a saddle point. Step number 39 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15030 0.00019 0.00781 0.01033 0.01288 Eigenvalues --- 0.01372 0.01548 0.01753 0.01927 0.02064 Eigenvalues --- 0.02439 0.02646 0.02994 0.03347 0.03648 Eigenvalues --- 0.04705 0.04871 0.05003 0.05580 0.05789 Eigenvalues --- 0.05973 0.06587 0.07882 0.08055 0.10753 Eigenvalues --- 0.12055 0.12483 0.13769 0.25736 0.28014 Eigenvalues --- 0.28945 0.34847 0.34917 0.35547 0.36344 Eigenvalues --- 0.37318 0.41734 0.49370 0.59972 0.61684 Eigenvalues --- 0.69878 1.35437 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 -0.62812 -0.41361 0.21851 0.18407 -0.17628 A24 D11 D44 D42 D5 1 0.15678 -0.15088 -0.13917 0.13897 0.13547 RFO step: Lambda0=6.999117069D-08 Lambda=-1.30723524D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650410 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00003193 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00011 0.00011 2.08230 R2 2.64104 -0.00005 0.00000 -0.00047 -0.00047 2.64057 R3 2.61111 0.00001 0.00000 0.00013 0.00013 2.61124 R4 2.08220 0.00000 0.00000 -0.00008 -0.00008 2.08212 R5 2.61124 -0.00004 0.00000 0.00014 0.00015 2.61139 R6 2.08019 -0.00002 0.00000 -0.00024 -0.00023 2.07996 R7 2.07664 0.00000 0.00000 0.00000 0.00000 2.07663 R8 4.00465 0.00005 0.00000 -0.00322 -0.00326 4.00139 R9 4.53776 0.00005 0.00000 0.00545 0.00546 4.54322 R10 4.47654 -0.00001 0.00000 -0.00073 -0.00075 4.47579 R11 4.37553 0.00000 0.00000 0.00997 0.00998 4.38551 R12 2.08014 0.00000 0.00000 -0.00016 -0.00016 2.07998 R13 2.07657 0.00000 0.00000 0.00010 0.00010 2.07667 R14 4.00638 0.00003 0.00000 0.00146 0.00147 4.00785 R15 2.07963 -0.00017 0.00000 -0.00201 -0.00199 2.07764 R16 2.07783 0.00004 0.00000 0.00049 0.00050 2.07833 R17 2.61324 -0.00010 0.00000 -0.00015 -0.00015 2.61309 R18 2.07780 0.00006 0.00000 0.00006 0.00006 2.07786 R19 2.07887 0.00008 0.00000 0.00121 0.00121 2.08008 A1 2.06619 0.00000 0.00000 0.00005 0.00005 2.06624 A2 2.08820 0.00000 0.00000 -0.00048 -0.00048 2.08772 A3 2.11521 0.00000 0.00000 0.00083 0.00081 2.11602 A4 2.06621 0.00001 0.00000 0.00053 0.00054 2.06675 A5 2.11536 -0.00002 0.00000 -0.00092 -0.00093 2.11443 A6 2.08808 0.00001 0.00000 0.00037 0.00037 2.08845 A7 2.11649 -0.00003 0.00000 -0.00170 -0.00170 2.11479 A8 2.09413 0.00000 0.00000 0.00003 0.00003 2.09417 A9 1.73424 0.00001 0.00000 -0.00031 -0.00032 1.73391 A10 1.56643 0.00001 0.00000 -0.00482 -0.00481 1.56162 A11 2.00242 0.00003 0.00000 0.00126 0.00125 2.00367 A12 2.01526 -0.00001 0.00000 0.00203 0.00200 2.01726 A13 1.77361 0.00000 0.00000 0.00018 0.00017 1.77378 A14 1.47797 0.00000 0.00000 0.00446 0.00447 1.48243 A15 1.40211 -0.00002 0.00000 -0.00617 -0.00619 1.39592 A16 2.11591 0.00002 0.00000 0.00227 0.00227 2.11818 A17 2.09442 0.00000 0.00000 -0.00090 -0.00089 2.09353 A18 1.73394 -0.00001 0.00000 0.00021 0.00020 1.73414 A19 2.00288 -0.00001 0.00000 -0.00039 -0.00039 2.00249 A20 1.55099 -0.00003 0.00000 -0.00275 -0.00275 1.54824 A21 1.77375 0.00000 0.00000 0.00013 0.00014 1.77389 A22 1.57405 0.00000 0.00000 0.00019 0.00018 1.57423 A23 1.91935 -0.00001 0.00000 -0.00188 -0.00191 1.91744 A24 2.05617 -0.00001 0.00000 0.00582 0.00581 2.06199 A25 1.72273 -0.00003 0.00000 -0.00732 -0.00734 1.71539 A26 2.01208 -0.00001 0.00000 -0.00107 -0.00108 2.01101 A27 2.09407 0.00000 0.00000 0.00040 0.00041 2.09448 A28 2.09465 0.00002 0.00000 -0.00048 -0.00049 2.09416 A29 1.91849 0.00000 0.00000 0.00194 0.00190 1.92039 A30 1.58520 0.00001 0.00000 -0.00265 -0.00263 1.58257 A31 1.57352 -0.00001 0.00000 -0.00003 -0.00002 1.57350 A32 2.09483 -0.00001 0.00000 0.00099 0.00099 2.09582 A33 2.09410 0.00002 0.00000 0.00018 0.00018 2.09429 A34 2.01242 -0.00001 0.00000 -0.00100 -0.00100 2.01142 D1 0.00017 0.00000 0.00000 0.00264 0.00264 0.00281 D2 -2.96470 0.00000 0.00000 0.00273 0.00273 -2.96197 D3 2.96475 0.00001 0.00000 0.00511 0.00510 2.96985 D4 -0.00012 0.00001 0.00000 0.00520 0.00519 0.00507 D5 -2.71618 -0.00003 0.00000 0.00002 0.00002 -2.71616 D6 0.01171 0.00001 0.00000 0.00272 0.00272 0.01443 D7 1.91979 0.00000 0.00000 0.00269 0.00269 1.92248 D8 0.60463 -0.00004 0.00000 -0.00253 -0.00253 0.60210 D9 -2.95067 0.00000 0.00000 0.00017 0.00017 -2.95049 D10 -1.04259 -0.00001 0.00000 0.00013 0.00014 -1.04244 D11 -0.60522 0.00003 0.00000 -0.00066 -0.00067 -0.60588 D12 2.95065 0.00001 0.00000 0.00022 0.00021 2.95086 D13 1.04266 0.00000 0.00000 0.00020 0.00020 1.04286 D14 1.48961 0.00001 0.00000 -0.00213 -0.00216 1.48746 D15 2.71527 0.00003 0.00000 -0.00059 -0.00058 2.71469 D16 -0.01205 0.00001 0.00000 0.00030 0.00029 -0.01176 D17 -1.92004 0.00000 0.00000 0.00028 0.00028 -1.91975 D18 -1.47308 0.00001 0.00000 -0.00206 -0.00208 -1.47516 D19 2.14250 -0.00002 0.00000 0.00364 0.00360 2.14610 D20 -1.39306 -0.00001 0.00000 0.00257 0.00255 -1.39052 D21 0.28425 0.00000 0.00000 0.00973 0.00971 0.29395 D22 -3.03638 -0.00001 0.00000 -0.01210 -0.01211 -3.04849 D23 -0.90359 -0.00002 0.00000 -0.01202 -0.01203 -0.91561 D24 1.09240 -0.00002 0.00000 -0.01208 -0.01208 1.08032 D25 -3.05799 -0.00002 0.00000 -0.01200 -0.01200 -3.06999 D26 0.90496 0.00000 0.00000 -0.01187 -0.01187 0.89308 D27 -1.23331 0.00001 0.00000 -0.01226 -0.01227 -1.24558 D28 3.03736 0.00002 0.00000 -0.01124 -0.01124 3.02612 D29 -1.21542 -0.00001 0.00000 -0.01370 -0.01370 -1.22912 D30 2.92949 -0.00001 0.00000 -0.01409 -0.01409 2.91540 D31 0.91698 0.00000 0.00000 -0.01307 -0.01307 0.90391 D32 3.05961 0.00000 0.00000 -0.01271 -0.01272 3.04690 D33 0.92134 0.00000 0.00000 -0.01311 -0.01311 0.90824 D34 -1.09117 0.00001 0.00000 -0.01208 -0.01208 -1.10326 D35 -0.00077 -0.00001 0.00000 0.01391 0.01391 0.01314 D36 1.79917 0.00001 0.00000 0.01237 0.01238 1.81155 D37 -1.78565 0.00000 0.00000 0.01256 0.01258 -1.77307 D38 0.45592 -0.00002 0.00000 0.01093 0.01092 0.46683 D39 2.25586 -0.00001 0.00000 0.00940 0.00938 2.26525 D40 -1.32896 -0.00001 0.00000 0.00959 0.00958 -1.31938 D41 1.78533 -0.00002 0.00000 0.01308 0.01307 1.79840 D42 -2.69791 0.00000 0.00000 0.01155 0.01154 -2.68637 D43 0.00045 -0.00001 0.00000 0.01174 0.01173 0.01218 D44 -1.80098 0.00000 0.00000 0.00987 0.00987 -1.79111 D45 -0.00104 0.00002 0.00000 0.00833 0.00834 0.00730 D46 2.69732 0.00001 0.00000 0.00852 0.00853 2.70586 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.024616 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-6.360083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264874 -1.344650 -0.699310 2 1 0 -1.032787 -1.939150 -1.219959 3 6 0 -0.255627 -1.348983 0.697984 4 1 0 -1.014651 -1.948667 1.225479 5 6 0 0.536787 -0.469012 1.410267 6 1 0 1.525808 -0.162729 1.036773 7 6 0 0.521723 -0.465143 -1.418427 8 1 0 1.516513 -0.160840 -1.058866 9 1 0 0.400485 -0.362143 2.495440 10 1 0 0.369732 -0.352325 -2.500929 11 6 0 -0.255662 1.360917 0.698255 12 1 0 0.514834 1.914945 1.253374 13 1 0 -1.195032 1.190278 1.244183 14 6 0 -0.251466 1.368322 -0.684507 15 1 0 -1.187583 1.210618 -1.239337 16 1 0 0.530100 1.919498 -1.229456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101906 0.000000 3 C 1.397332 2.151924 0.000000 4 H 2.152166 2.445523 1.101812 0.000000 5 C 2.420686 3.397493 1.381889 2.151856 0.000000 6 H 2.759976 3.846417 2.166908 3.111128 1.100668 7 C 1.381809 2.151415 2.421703 3.398754 2.828738 8 H 2.168876 3.112437 2.763817 3.849850 2.674220 9 H 3.407998 4.283154 2.152948 2.476382 1.098908 10 H 2.152501 2.475067 3.408437 4.283800 3.916501 11 C 3.045220 3.895370 2.709900 3.436186 2.117446 12 H 3.878902 4.833897 3.399309 4.155431 2.389216 13 H 3.326893 3.986432 2.762003 3.144179 2.404169 14 C 2.713046 3.440428 3.048778 3.902937 2.895725 15 H 2.769913 3.153629 3.342651 4.010774 3.579807 16 H 3.401132 4.163156 3.874966 4.834838 3.559939 6 7 8 9 10 6 H 0.000000 7 C 2.669766 0.000000 8 H 2.095661 1.100678 0.000000 9 H 1.853059 3.917099 3.730835 0.000000 10 H 3.726633 1.098926 1.852382 4.996473 0.000000 11 C 2.368486 2.901580 2.922982 2.574750 3.682539 12 H 2.320714 3.578183 3.264767 2.596331 4.388207 13 H 3.045754 3.574515 3.805526 2.553689 4.342116 14 C 2.909575 2.120862 2.367326 3.678534 2.577965 15 H 3.798586 2.400411 3.037368 4.352482 2.541581 16 H 3.234641 2.392132 2.308662 4.370073 2.608360 11 12 13 14 15 11 C 0.000000 12 H 1.099440 0.000000 13 H 1.099805 1.857113 0.000000 14 C 1.382788 2.154390 2.154498 0.000000 15 H 2.155303 3.099663 2.483615 1.099555 0.000000 16 H 2.155343 2.482881 3.102697 1.100731 1.858236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258962 -0.690239 -0.288643 2 1 0 -1.850035 -1.208478 -1.060820 3 6 0 -1.251418 0.707066 -0.284206 4 1 0 -1.838783 1.237001 -1.051121 5 6 0 -0.373508 1.414581 0.514739 6 1 0 -0.080544 1.041948 1.508111 7 6 0 -0.393722 -1.414079 0.509360 8 1 0 -0.096517 -1.053650 1.505981 9 1 0 -0.255960 2.498319 0.375838 10 1 0 -0.288637 -2.498029 0.362224 11 6 0 1.458245 0.684214 -0.256509 12 1 0 2.009118 1.237276 0.517719 13 1 0 1.301884 1.228289 -1.199432 14 6 0 1.453759 -0.698538 -0.247523 15 1 0 1.300868 -1.255273 -1.183307 16 1 0 1.992241 -1.245434 0.541496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768886 3.8583002 2.4538118 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 142.1998061964 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000354 -0.000054 0.002121 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) = 0.111660062229 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.000194682 -0.000201578 -0.000181197 2 1 -0.000008324 0.000023136 0.000015405 3 6 -0.000130084 0.000003371 -0.000018663 4 1 -0.000052437 0.000049878 -0.000010234 5 6 0.000000372 0.000008317 0.000103895 6 1 0.000098790 0.000117324 0.000063336 7 6 -0.000202501 0.000156073 0.000015951 8 1 0.000018233 -0.000168281 0.000081287 9 1 0.000055071 0.000004837 -0.000008681 10 1 0.000055082 0.000004716 -0.000003678 11 6 -0.000438605 -0.000184924 -0.000101513 12 1 0.000493836 0.000158430 0.000265388 13 1 0.000028758 -0.000003728 -0.000050685 14 6 0.000226748 0.000137191 -0.000442675 15 1 -0.000045752 -0.000062172 0.000060733 16 1 -0.000293869 -0.000042587 0.000211331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493836 RMS 0.000162576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541521 RMS 0.000080903 Search for a saddle point. Step number 40 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 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14774 0.00133 0.00793 0.01051 0.01245 Eigenvalues --- 0.01343 0.01557 0.01775 0.01911 0.02068 Eigenvalues --- 0.02481 0.02632 0.02991 0.03432 0.03688 Eigenvalues --- 0.04345 0.04822 0.05024 0.05385 0.05728 Eigenvalues --- 0.06008 0.06574 0.07854 0.08048 0.10780 Eigenvalues --- 0.12059 0.12485 0.13771 0.25746 0.28156 Eigenvalues --- 0.28962 0.34846 0.34919 0.35543 0.36342 Eigenvalues --- 0.37316 0.41466 0.48882 0.58440 0.61612 Eigenvalues --- 0.69377 1.35351 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.62487 0.41651 -0.21587 -0.18543 0.17391 A24 D11 D42 R9 A12 1 -0.15109 0.14639 -0.14282 0.13872 -0.13774 RFO step: Lambda0=2.093054846D-08 Lambda=-1.08886047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00670414 RMS(Int)= 0.00003176 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 -0.00001 0.00000 -0.00011 -0.00011 2.08219 R2 2.64057 0.00009 0.00000 0.00036 0.00036 2.64094 R3 2.61124 -0.00007 0.00000 0.00005 0.00005 2.61129 R4 2.08212 0.00000 0.00000 0.00005 0.00005 2.08217 R5 2.61139 0.00018 0.00000 -0.00015 -0.00015 2.61125 R6 2.07996 0.00008 0.00000 0.00009 0.00010 2.08006 R7 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07660 R8 4.00139 -0.00001 0.00000 0.00373 0.00369 4.00508 R9 4.54322 -0.00003 0.00000 -0.00447 -0.00446 4.53876 R10 4.47579 0.00007 0.00000 -0.00005 -0.00006 4.47573 R11 4.38551 -0.00005 0.00000 -0.00979 -0.00977 4.37574 R12 2.07998 0.00000 0.00000 0.00017 0.00017 2.08015 R13 2.07667 0.00000 0.00000 -0.00006 -0.00006 2.07661 R14 4.00785 0.00006 0.00000 -0.00299 -0.00298 4.00487 R15 2.07764 0.00054 0.00000 0.00130 0.00131 2.07895 R16 2.07833 -0.00004 0.00000 -0.00044 -0.00043 2.07790 R17 2.61309 0.00015 0.00000 0.00017 0.00016 2.61325 R18 2.07786 0.00002 0.00000 0.00006 0.00006 2.07792 R19 2.08008 -0.00033 0.00000 -0.00082 -0.00082 2.07926 A1 2.06624 0.00001 0.00000 0.00008 0.00008 2.06632 A2 2.08772 0.00002 0.00000 0.00042 0.00043 2.08815 A3 2.11602 -0.00004 0.00000 -0.00087 -0.00088 2.11514 A4 2.06675 -0.00003 0.00000 -0.00038 -0.00038 2.06637 A5 2.11443 0.00005 0.00000 0.00060 0.00059 2.11501 A6 2.08845 -0.00002 0.00000 -0.00024 -0.00023 2.08822 A7 2.11479 0.00009 0.00000 0.00127 0.00128 2.11606 A8 2.09417 0.00002 0.00000 0.00016 0.00016 2.09433 A9 1.73391 -0.00006 0.00000 0.00017 0.00016 1.73407 A10 1.56162 -0.00005 0.00000 0.00466 0.00467 1.56628 A11 2.00367 -0.00010 0.00000 -0.00096 -0.00096 2.00271 A12 2.01726 0.00001 0.00000 -0.00260 -0.00263 2.01463 A13 1.77378 0.00002 0.00000 0.00041 0.00041 1.77419 A14 1.48243 0.00002 0.00000 -0.00372 -0.00371 1.47872 A15 1.39592 0.00008 0.00000 0.00642 0.00640 1.40232 A16 2.11818 -0.00008 0.00000 -0.00183 -0.00184 2.11634 A17 2.09353 0.00001 0.00000 0.00083 0.00083 2.09436 A18 1.73414 0.00004 0.00000 -0.00059 -0.00061 1.73354 A19 2.00249 0.00003 0.00000 0.00007 0.00006 2.00256 A20 1.54824 0.00007 0.00000 0.00271 0.00271 1.55094 A21 1.77389 -0.00001 0.00000 0.00022 0.00023 1.77412 A22 1.57423 -0.00005 0.00000 0.00009 0.00009 1.57432 A23 1.91744 0.00004 0.00000 0.00147 0.00144 1.91888 A24 2.06199 0.00000 0.00000 -0.00537 -0.00538 2.05661 A25 1.71539 0.00008 0.00000 0.00668 0.00666 1.72205 A26 2.01101 0.00003 0.00000 0.00093 0.00092 2.01193 A27 2.09448 0.00001 0.00000 -0.00022 -0.00021 2.09428 A28 2.09416 -0.00003 0.00000 0.00040 0.00039 2.09456 A29 1.92039 -0.00003 0.00000 -0.00153 -0.00157 1.91882 A30 1.58257 -0.00001 0.00000 0.00325 0.00328 1.58585 A31 1.57350 0.00010 0.00000 0.00000 0.00002 1.57352 A32 2.09582 0.00001 0.00000 -0.00128 -0.00128 2.09454 A33 2.09429 -0.00007 0.00000 0.00032 0.00033 2.09461 A34 2.01142 0.00004 0.00000 0.00032 0.00032 2.01174 D1 0.00281 0.00000 0.00000 -0.00266 -0.00266 0.00015 D2 -2.96197 0.00000 0.00000 -0.00249 -0.00248 -2.96445 D3 2.96985 -0.00005 0.00000 -0.00501 -0.00502 2.96483 D4 0.00507 -0.00005 0.00000 -0.00484 -0.00484 0.00023 D5 -2.71616 0.00005 0.00000 -0.00095 -0.00096 -2.71712 D6 0.01443 -0.00005 0.00000 -0.00360 -0.00360 0.01083 D7 1.92248 -0.00004 0.00000 -0.00342 -0.00341 1.91907 D8 0.60210 0.00011 0.00000 0.00146 0.00147 0.60357 D9 -2.95049 0.00000 0.00000 -0.00118 -0.00117 -2.95167 D10 -1.04244 0.00002 0.00000 -0.00100 -0.00099 -1.04343 D11 -0.60588 0.00002 0.00000 0.00162 0.00161 -0.60427 D12 2.95086 0.00002 0.00000 0.00050 0.00049 2.95135 D13 1.04286 0.00003 0.00000 -0.00017 -0.00017 1.04269 D14 1.48746 0.00002 0.00000 0.00211 0.00208 1.48954 D15 2.71469 0.00002 0.00000 0.00180 0.00181 2.71649 D16 -0.01176 0.00002 0.00000 0.00069 0.00069 -0.01107 D17 -1.91975 0.00003 0.00000 0.00002 0.00002 -1.91973 D18 -1.47516 0.00002 0.00000 0.00230 0.00228 -1.47288 D19 2.14610 0.00002 0.00000 -0.00409 -0.00413 2.14197 D20 -1.39052 0.00005 0.00000 -0.00282 -0.00284 -1.39336 D21 0.29395 0.00002 0.00000 -0.00924 -0.00926 0.28470 D22 -3.04849 0.00003 0.00000 0.01188 0.01188 -3.03661 D23 -0.91561 0.00003 0.00000 0.01203 0.01203 -0.90359 D24 1.08032 0.00002 0.00000 0.01151 0.01151 1.09183 D25 -3.06999 0.00002 0.00000 0.01166 0.01166 -3.05833 D26 0.89308 0.00003 0.00000 0.01277 0.01277 0.90585 D27 -1.24558 0.00003 0.00000 0.01312 0.01312 -1.23246 D28 3.02612 -0.00001 0.00000 0.01277 0.01277 3.03888 D29 -1.22912 0.00009 0.00000 0.01420 0.01420 -1.21493 D30 2.91540 0.00009 0.00000 0.01454 0.01454 2.92994 D31 0.90391 0.00005 0.00000 0.01419 0.01419 0.91810 D32 3.04690 0.00005 0.00000 0.01353 0.01352 3.06042 D33 0.90824 0.00005 0.00000 0.01387 0.01387 0.92211 D34 -1.10326 0.00001 0.00000 0.01352 0.01352 -1.08973 D35 0.01314 0.00002 0.00000 -0.01447 -0.01447 -0.00133 D36 1.81155 0.00000 0.00000 -0.01206 -0.01205 1.79950 D37 -1.77307 -0.00004 0.00000 -0.01361 -0.01360 -1.78667 D38 0.46683 0.00006 0.00000 -0.01155 -0.01157 0.45526 D39 2.26525 0.00004 0.00000 -0.00914 -0.00915 2.25609 D40 -1.31938 0.00000 0.00000 -0.01069 -0.01070 -1.33008 D41 1.79840 -0.00001 0.00000 -0.01349 -0.01350 1.78490 D42 -2.68637 -0.00004 0.00000 -0.01107 -0.01108 -2.69746 D43 0.01218 -0.00008 0.00000 -0.01262 -0.01263 -0.00045 D44 -1.79111 0.00001 0.00000 -0.01045 -0.01045 -1.80156 D45 0.00730 -0.00001 0.00000 -0.00804 -0.00803 -0.00073 D46 2.70586 -0.00005 0.00000 -0.00959 -0.00958 2.69628 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.025730 0.001800 NO RMS Displacement 0.006703 0.001200 NO Predicted change in Energy=-5.459495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262723 -1.344590 -0.701030 2 1 0 -1.029071 -1.938917 -1.224054 3 6 0 -0.257751 -1.348870 0.696479 4 1 0 -1.020257 -1.946499 1.221332 5 6 0 0.534503 -0.471333 1.411787 6 1 0 1.525206 -0.165555 1.042205 7 6 0 0.524594 -0.462904 -1.416736 8 1 0 1.517813 -0.158867 -1.052364 9 1 0 0.395196 -0.364732 2.496585 10 1 0 0.377732 -0.349932 -2.499895 11 6 0 -0.250877 1.362830 0.697033 12 1 0 0.527577 1.914190 1.245034 13 1 0 -1.186260 1.196503 1.250624 14 6 0 -0.256898 1.366414 -0.685824 15 1 0 -1.196968 1.202248 -1.232096 16 1 0 0.516484 1.920948 -1.238117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397524 2.152101 0.000000 4 H 2.152121 2.445413 1.101838 0.000000 5 C 2.421186 3.397974 1.381811 2.151666 0.000000 6 H 2.761464 3.847736 2.167647 3.111789 1.100719 7 C 1.381837 2.151654 2.421296 3.398090 2.828553 8 H 2.167875 3.112021 2.761735 3.848002 2.671437 9 H 3.408478 4.283661 2.152963 2.476240 1.098889 10 H 2.153008 2.476235 3.408595 4.283799 3.916705 11 C 3.047104 3.898422 2.711709 3.437804 2.119399 12 H 3.877033 4.833837 3.400767 4.159480 2.391355 13 H 3.334521 3.997450 2.765526 3.147519 2.401808 14 C 2.711053 3.436736 3.046889 3.898122 2.898897 15 H 2.764277 3.145659 3.333126 3.995640 3.576169 16 H 3.399907 4.157824 3.877346 4.834005 3.570060 6 7 8 9 10 6 H 0.000000 7 C 2.671336 0.000000 8 H 2.094593 1.100768 0.000000 9 H 1.852516 3.916690 3.727960 0.000000 10 H 3.727891 1.098893 1.852468 4.996533 0.000000 11 C 2.368454 2.898738 2.916199 2.576872 3.680904 12 H 2.315544 3.568698 3.249026 2.603342 4.378721 13 H 3.041495 3.577075 3.801683 2.547720 4.347866 14 C 2.917004 2.119285 2.368635 3.681008 2.576714 15 H 3.801784 2.402207 3.042198 4.346662 2.548776 16 H 3.251290 2.390549 2.315771 4.380302 2.601583 11 12 13 14 15 11 C 0.000000 12 H 1.100134 0.000000 13 H 1.099577 1.858049 0.000000 14 C 1.382875 2.154918 2.154627 0.000000 15 H 2.154626 3.101143 2.482750 1.099588 0.000000 16 H 2.155260 2.483185 3.101289 1.100298 1.858086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254730 -0.699271 -0.286542 2 1 0 -1.842397 -1.223597 -1.057125 3 6 0 -1.255457 0.698253 -0.286716 4 1 0 -1.843763 1.221815 -1.057317 5 6 0 -0.384370 1.414238 0.512018 6 1 0 -0.089872 1.047525 1.507194 7 6 0 -0.383134 -1.414315 0.512522 8 1 0 -0.088510 -1.047067 1.507518 9 1 0 -0.273527 2.498242 0.369870 10 1 0 -0.271433 -2.498291 0.370801 11 6 0 1.456017 0.691942 -0.251601 12 1 0 2.000658 1.241399 0.530548 13 1 0 1.300862 1.242511 -1.190681 14 6 0 1.456097 -0.690932 -0.252536 15 1 0 1.300314 -1.240239 -1.192264 16 1 0 2.001127 -1.241785 0.528591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763877 3.8582407 2.4540372 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 142.1993372229 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000337 0.000055 -0.003052 Ang= 0.35 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) = 0.111654718042 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.000016230 -0.000005471 -0.000006117 2 1 0.000005220 -0.000004943 0.000003558 3 6 -0.000022975 0.000017493 -0.000027051 4 1 -0.000004596 -0.000000283 -0.000004253 5 6 0.000028128 -0.000050345 0.000033464 6 1 0.000033247 0.000016355 -0.000002552 7 6 0.000002340 -0.000046514 -0.000004892 8 1 -0.000002009 -0.000014084 0.000005480 9 1 -0.000001158 0.000016632 -0.000003311 10 1 -0.000007463 0.000007126 0.000004227 11 6 -0.000031073 0.000029420 -0.000066575 12 1 0.000049524 0.000010153 0.000027419 13 1 -0.000040308 -0.000012095 0.000019749 14 6 0.000034032 0.000062555 -0.000021252 15 1 -0.000036311 -0.000004706 -0.000014337 16 1 -0.000022829 -0.000021296 0.000056442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066575 RMS 0.000026467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055111 RMS 0.000013238 Search for a saddle point. Step number 41 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14645 0.00165 0.00779 0.00964 0.01255 Eigenvalues --- 0.01404 0.01507 0.01790 0.01936 0.02065 Eigenvalues --- 0.02549 0.02558 0.03021 0.03540 0.03755 Eigenvalues --- 0.04449 0.04868 0.05005 0.05365 0.05760 Eigenvalues --- 0.06176 0.06554 0.07905 0.08116 0.10828 Eigenvalues --- 0.12060 0.12484 0.13797 0.25787 0.28590 Eigenvalues --- 0.29093 0.34845 0.34921 0.35535 0.36340 Eigenvalues --- 0.37305 0.39986 0.48177 0.57719 0.61655 Eigenvalues --- 0.69238 1.35253 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.61894 0.42079 -0.21466 -0.19403 0.16428 D11 A24 D5 R9 D42 1 0.15752 -0.14903 -0.14762 0.14492 -0.13879 RFO step: Lambda0=1.311858235D-08 Lambda=-1.57223968D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065427 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00002 -0.00002 2.08217 R2 2.64094 -0.00001 0.00000 -0.00005 -0.00005 2.64089 R3 2.61129 -0.00002 0.00000 -0.00001 -0.00001 2.61128 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R5 2.61125 0.00002 0.00000 0.00009 0.00009 2.61133 R6 2.08006 0.00003 0.00000 0.00011 0.00011 2.08017 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R8 4.00508 0.00001 0.00000 -0.00042 -0.00042 4.00466 R9 4.53876 0.00002 0.00000 0.00034 0.00034 4.53910 R10 4.47573 0.00002 0.00000 0.00028 0.00028 4.47601 R11 4.37574 -0.00001 0.00000 0.00030 0.00030 4.37604 R12 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R13 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R14 4.00487 0.00004 0.00000 0.00023 0.00023 4.00509 R15 2.07895 0.00005 0.00000 0.00020 0.00020 2.07915 R16 2.07790 0.00003 0.00000 0.00005 0.00005 2.07795 R17 2.61325 -0.00001 0.00000 0.00004 0.00004 2.61329 R18 2.07792 0.00004 0.00000 0.00003 0.00003 2.07795 R19 2.07926 -0.00006 0.00000 -0.00025 -0.00025 2.07901 A1 2.06632 0.00000 0.00000 0.00001 0.00001 2.06634 A2 2.08815 0.00001 0.00000 0.00008 0.00008 2.08823 A3 2.11514 -0.00001 0.00000 -0.00010 -0.00010 2.11504 A4 2.06637 -0.00001 0.00000 -0.00003 -0.00003 2.06634 A5 2.11501 0.00001 0.00000 0.00009 0.00009 2.11511 A6 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.11606 0.00001 0.00000 0.00015 0.00015 2.11622 A8 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A9 1.73407 -0.00001 0.00000 -0.00026 -0.00026 1.73381 A10 1.56628 -0.00001 0.00000 -0.00073 -0.00073 1.56556 A11 2.00271 -0.00001 0.00000 -0.00016 -0.00016 2.00255 A12 2.01463 0.00000 0.00000 0.00040 0.00040 2.01503 A13 1.77419 0.00000 0.00000 -0.00014 -0.00014 1.77405 A14 1.47872 -0.00001 0.00000 0.00028 0.00028 1.47900 A15 1.40232 0.00001 0.00000 -0.00066 -0.00066 1.40166 A16 2.11634 -0.00001 0.00000 -0.00019 -0.00020 2.11614 A17 2.09436 0.00000 0.00000 0.00008 0.00008 2.09444 A18 1.73354 0.00001 0.00000 0.00016 0.00016 1.73370 A19 2.00256 0.00000 0.00000 0.00008 0.00008 2.00263 A20 1.55094 0.00000 0.00000 0.00009 0.00009 1.55103 A21 1.77412 -0.00001 0.00000 -0.00018 -0.00018 1.77394 A22 1.57432 -0.00001 0.00000 -0.00040 -0.00040 1.57392 A23 1.91888 0.00001 0.00000 -0.00002 -0.00002 1.91886 A24 2.05661 0.00000 0.00000 0.00048 0.00048 2.05709 A25 1.72205 0.00001 0.00000 -0.00047 -0.00047 1.72157 A26 2.01193 0.00000 0.00000 0.00003 0.00003 2.01195 A27 2.09428 0.00000 0.00000 0.00002 0.00002 2.09430 A28 2.09456 0.00000 0.00000 -0.00003 -0.00003 2.09452 A29 1.91882 -0.00001 0.00000 0.00001 0.00001 1.91883 A30 1.58585 0.00000 0.00000 -0.00029 -0.00029 1.58555 A31 1.57352 0.00002 0.00000 0.00057 0.00057 1.57409 A32 2.09454 0.00001 0.00000 -0.00001 -0.00001 2.09453 A33 2.09461 -0.00002 0.00000 -0.00034 -0.00034 2.09427 A34 2.01174 0.00001 0.00000 0.00025 0.00025 2.01199 D1 0.00015 0.00000 0.00000 0.00044 0.00044 0.00059 D2 -2.96445 0.00000 0.00000 0.00016 0.00016 -2.96429 D3 2.96483 0.00000 0.00000 0.00040 0.00040 2.96523 D4 0.00023 0.00000 0.00000 0.00012 0.00012 0.00035 D5 -2.71712 0.00001 0.00000 0.00030 0.00030 -2.71681 D6 0.01083 0.00000 0.00000 0.00022 0.00022 0.01106 D7 1.91907 0.00000 0.00000 0.00014 0.00014 1.91921 D8 0.60357 0.00001 0.00000 0.00035 0.00035 0.60392 D9 -2.95167 0.00001 0.00000 0.00027 0.00027 -2.95140 D10 -1.04343 0.00000 0.00000 0.00019 0.00019 -1.04324 D11 -0.60427 0.00001 0.00000 0.00002 0.00002 -0.60425 D12 2.95135 0.00000 0.00000 -0.00005 -0.00005 2.95130 D13 1.04269 0.00000 0.00000 0.00028 0.00028 1.04297 D14 1.48954 0.00001 0.00000 0.00006 0.00006 1.48960 D15 2.71649 0.00001 0.00000 -0.00026 -0.00026 2.71623 D16 -0.01107 -0.00001 0.00000 -0.00033 -0.00034 -0.01140 D17 -1.91973 0.00000 0.00000 -0.00001 -0.00001 -1.91974 D18 -1.47288 0.00001 0.00000 -0.00023 -0.00023 -1.47311 D19 2.14197 0.00000 0.00000 0.00027 0.00027 2.14224 D20 -1.39336 0.00001 0.00000 0.00038 0.00038 -1.39298 D21 0.28470 0.00000 0.00000 0.00084 0.00084 0.28553 D22 -3.03661 0.00000 0.00000 -0.00115 -0.00115 -3.03776 D23 -0.90359 0.00000 0.00000 -0.00130 -0.00130 -0.90489 D24 1.09183 0.00000 0.00000 -0.00106 -0.00106 1.09077 D25 -3.05833 0.00000 0.00000 -0.00121 -0.00121 -3.05955 D26 0.90585 0.00000 0.00000 -0.00123 -0.00123 0.90463 D27 -1.23246 0.00000 0.00000 -0.00109 -0.00109 -1.23356 D28 3.03888 -0.00001 0.00000 -0.00135 -0.00135 3.03753 D29 -1.21493 0.00001 0.00000 -0.00106 -0.00106 -1.21598 D30 2.92994 0.00001 0.00000 -0.00092 -0.00092 2.92902 D31 0.91810 -0.00001 0.00000 -0.00118 -0.00118 0.91692 D32 3.06042 0.00001 0.00000 -0.00114 -0.00114 3.05928 D33 0.92211 0.00000 0.00000 -0.00101 -0.00101 0.92110 D34 -1.08973 -0.00001 0.00000 -0.00127 -0.00127 -1.09100 D35 -0.00133 0.00001 0.00000 0.00154 0.00154 0.00021 D36 1.79950 0.00000 0.00000 0.00117 0.00117 1.80068 D37 -1.78667 0.00000 0.00000 0.00098 0.00098 -1.78569 D38 0.45526 0.00001 0.00000 0.00130 0.00130 0.45656 D39 2.25609 0.00001 0.00000 0.00094 0.00094 2.25703 D40 -1.33008 0.00001 0.00000 0.00074 0.00074 -1.32934 D41 1.78490 0.00000 0.00000 0.00104 0.00104 1.78594 D42 -2.69746 -0.00001 0.00000 0.00068 0.00068 -2.69678 D43 -0.00045 -0.00001 0.00000 0.00048 0.00048 0.00003 D44 -1.80156 0.00001 0.00000 0.00109 0.00109 -1.80047 D45 -0.00073 0.00001 0.00000 0.00072 0.00072 -0.00001 D46 2.69628 0.00001 0.00000 0.00053 0.00053 2.69681 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002112 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-7.205136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262966 -1.344676 -0.700935 2 1 0 -1.029540 -1.938975 -1.223643 3 6 0 -0.257586 -1.348717 0.696545 4 1 0 -1.019775 -1.946497 1.221696 5 6 0 0.534846 -0.471065 1.411606 6 1 0 1.525524 -0.165179 1.041870 7 6 0 0.524277 -0.463139 -1.416897 8 1 0 1.517718 -0.159548 -1.052764 9 1 0 0.395794 -0.364287 2.496419 10 1 0 0.377081 -0.350008 -2.499984 11 6 0 -0.251397 1.362541 0.697030 12 1 0 0.526561 1.913987 1.245860 13 1 0 -1.187162 1.195690 1.249870 14 6 0 -0.256421 1.366603 -0.685851 15 1 0 -1.196176 1.202977 -1.232859 16 1 0 0.517523 1.921228 -1.236999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397496 2.152078 0.000000 4 H 2.152082 2.445369 1.101843 0.000000 5 C 2.421266 3.398029 1.381859 2.151700 0.000000 6 H 2.761753 3.848019 2.167832 3.111910 1.100779 7 C 1.381832 2.151694 2.421197 3.398032 2.828534 8 H 2.167752 3.111926 2.761505 3.847756 2.671367 9 H 3.408548 4.283699 2.153034 2.476317 1.098888 10 H 2.153045 2.476378 3.408522 4.283794 3.916642 11 C 3.046877 3.898012 2.711264 3.437355 2.119176 12 H 3.877144 4.833757 3.400275 4.158735 2.390818 13 H 3.333653 3.996153 2.764831 3.146769 2.401987 14 C 2.711329 3.437118 3.046963 3.898471 2.898698 15 H 2.764844 3.146381 3.333871 3.996892 3.576598 16 H 3.400390 4.158695 3.877102 4.834021 3.569100 6 7 8 9 10 6 H 0.000000 7 C 2.671480 0.000000 8 H 2.094656 1.100765 0.000000 9 H 1.852470 3.916672 3.727912 0.000000 10 H 3.727977 1.098883 1.852504 4.996458 0.000000 11 C 2.368605 2.898873 2.916899 2.576546 3.680857 12 H 2.315700 3.569455 3.250479 2.602216 4.379425 13 H 3.042021 3.576645 3.801996 2.548169 4.347120 14 C 2.916625 2.119405 2.368825 3.680788 2.576657 15 H 3.801828 2.402036 3.042060 4.347206 2.548040 16 H 3.249985 2.391153 2.316022 4.379133 2.602569 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099603 1.858175 0.000000 14 C 1.382896 2.155039 2.154647 0.000000 15 H 2.154656 3.101194 2.482757 1.099606 0.000000 16 H 2.154957 2.482886 3.101109 1.100164 1.858135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255253 -0.698381 -0.286732 2 1 0 -1.843220 -1.222071 -1.057507 3 6 0 -1.254865 0.699115 -0.286584 4 1 0 -1.842996 1.223299 -1.056903 5 6 0 -0.383215 1.414354 0.512285 6 1 0 -0.088840 1.047365 1.507462 7 6 0 -0.384257 -1.414179 0.512304 8 1 0 -0.089850 -1.047291 1.507494 9 1 0 -0.271515 2.498294 0.370325 10 1 0 -0.273076 -2.498164 0.370318 11 6 0 1.456169 0.691028 -0.252158 12 1 0 2.001250 1.241017 0.529458 13 1 0 1.300838 1.240884 -1.191657 14 6 0 1.455845 -0.691868 -0.252004 15 1 0 1.300250 -1.241873 -1.191374 16 1 0 2.000616 -1.241869 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763811 3.8583494 2.4541273 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 142.1996710590 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000328 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654665808 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 0.000000617 -0.000000510 0.000017086 2 1 0.000004072 -0.000006467 -0.000000844 3 6 0.000007112 -0.000011409 0.000001500 4 1 -0.000008753 0.000011321 -0.000000828 5 6 0.000020083 -0.000019752 -0.000001870 6 1 -0.000007988 -0.000004581 -0.000004436 7 6 0.000012930 0.000008439 -0.000010334 8 1 -0.000000283 0.000002401 -0.000000886 9 1 -0.000005570 0.000000863 -0.000000080 10 1 -0.000003768 0.000001624 0.000000556 11 6 0.000014234 0.000023463 0.000005666 12 1 -0.000005621 -0.000007396 -0.000011187 13 1 -0.000022805 -0.000000691 0.000014043 14 6 -0.000014238 0.000000210 0.000022176 15 1 -0.000020572 -0.000001128 -0.000012324 16 1 0.000030552 0.000003613 -0.000018240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030552 RMS 0.000011463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032452 RMS 0.000006109 Search for a saddle point. Step number 42 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 14 16 17 18 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14581 0.00109 0.00783 0.01008 0.01310 Eigenvalues --- 0.01445 0.01528 0.01793 0.01935 0.02059 Eigenvalues --- 0.02585 0.02597 0.03048 0.03575 0.03778 Eigenvalues --- 0.04374 0.04891 0.05003 0.05314 0.05785 Eigenvalues --- 0.06218 0.06561 0.07908 0.08150 0.10864 Eigenvalues --- 0.12064 0.12485 0.13811 0.25803 0.28677 Eigenvalues --- 0.29303 0.34844 0.34922 0.35524 0.36335 Eigenvalues --- 0.37291 0.39047 0.47768 0.57401 0.61658 Eigenvalues --- 0.69188 1.35198 Eigenvectors required to have negative eigenvalues: R14 R8 R17 D8 D46 1 0.62015 0.42322 -0.21273 -0.18879 0.16737 D11 R9 A24 D5 D42 1 0.15436 0.14922 -0.14867 -0.14033 -0.13774 RFO step: Lambda0=3.479818655D-10 Lambda=-2.39542957D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008857 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08219 R2 2.64089 0.00000 0.00000 -0.00002 -0.00002 2.64087 R3 2.61128 0.00001 0.00000 0.00003 0.00003 2.61131 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61133 -0.00001 0.00000 0.00000 0.00000 2.61134 R6 2.08017 -0.00001 0.00000 -0.00004 -0.00004 2.08013 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R8 4.00466 0.00001 0.00000 -0.00003 -0.00003 4.00463 R9 4.53910 0.00001 0.00000 0.00000 0.00000 4.53910 R10 4.47601 0.00000 0.00000 0.00007 0.00007 4.47609 R11 4.37604 0.00000 0.00000 0.00014 0.00014 4.37618 R12 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08014 R13 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R14 4.00509 0.00000 0.00000 0.00001 0.00001 4.00511 R15 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R16 2.07795 0.00002 0.00000 0.00002 0.00002 2.07797 R17 2.61329 0.00001 0.00000 0.00002 0.00002 2.61331 R18 2.07795 0.00002 0.00000 0.00001 0.00001 2.07797 R19 2.07901 0.00003 0.00000 0.00012 0.00012 2.07913 A1 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06633 A2 2.08823 0.00000 0.00000 -0.00005 -0.00005 2.08818 A3 2.11504 0.00001 0.00000 0.00007 0.00007 2.11511 A4 2.06634 0.00000 0.00000 0.00003 0.00003 2.06637 A5 2.11511 -0.00001 0.00000 -0.00005 -0.00005 2.11505 A6 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A7 2.11622 -0.00001 0.00000 -0.00009 -0.00009 2.11613 A8 2.09438 0.00000 0.00000 -0.00002 -0.00002 2.09435 A9 1.73381 0.00000 0.00000 0.00007 0.00007 1.73388 A10 1.56556 0.00000 0.00000 0.00010 0.00010 1.56565 A11 2.00255 0.00001 0.00000 0.00009 0.00009 2.00264 A12 2.01503 0.00000 0.00000 0.00007 0.00007 2.01509 A13 1.77405 0.00000 0.00000 -0.00008 -0.00008 1.77397 A14 1.47900 0.00000 0.00000 -0.00011 -0.00011 1.47888 A15 1.40166 0.00000 0.00000 -0.00004 -0.00004 1.40162 A16 2.11614 0.00000 0.00000 0.00007 0.00007 2.11621 A17 2.09444 0.00000 0.00000 -0.00006 -0.00006 2.09438 A18 1.73370 0.00000 0.00000 0.00003 0.00003 1.73374 A19 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A20 1.55103 0.00000 0.00000 -0.00007 -0.00007 1.55096 A21 1.77394 0.00000 0.00000 -0.00001 -0.00001 1.77393 A22 1.57392 0.00000 0.00000 0.00004 0.00004 1.57396 A23 1.91886 0.00000 0.00000 0.00001 0.00001 1.91888 A24 2.05709 0.00000 0.00000 -0.00001 -0.00001 2.05708 A25 1.72157 0.00000 0.00000 0.00001 0.00001 1.72159 A26 2.01195 0.00000 0.00000 0.00001 0.00001 2.01196 A27 2.09430 0.00000 0.00000 -0.00005 -0.00005 2.09425 A28 2.09452 0.00000 0.00000 0.00002 0.00002 2.09454 A29 1.91883 0.00000 0.00000 -0.00001 -0.00001 1.91882 A30 1.58555 0.00001 0.00000 0.00004 0.00004 1.58559 A31 1.57409 -0.00001 0.00000 -0.00021 -0.00021 1.57388 A32 2.09453 0.00000 0.00000 0.00004 0.00004 2.09458 A33 2.09427 0.00000 0.00000 0.00004 0.00004 2.09430 A34 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00059 -0.00001 0.00000 -0.00022 -0.00022 0.00037 D2 -2.96429 0.00000 0.00000 -0.00011 -0.00011 -2.96440 D3 2.96523 -0.00001 0.00000 -0.00017 -0.00017 2.96506 D4 0.00035 0.00000 0.00000 -0.00005 -0.00005 0.00029 D5 -2.71681 0.00000 0.00000 0.00010 0.00010 -2.71671 D6 0.01106 0.00000 0.00000 0.00016 0.00016 0.01122 D7 1.91921 0.00000 0.00000 0.00015 0.00015 1.91936 D8 0.60392 0.00000 0.00000 0.00004 0.00004 0.60396 D9 -2.95140 0.00000 0.00000 0.00010 0.00010 -2.95129 D10 -1.04324 0.00000 0.00000 0.00008 0.00008 -1.04316 D11 -0.60425 0.00000 0.00000 -0.00012 -0.00012 -0.60437 D12 2.95130 0.00000 0.00000 -0.00008 -0.00008 2.95122 D13 1.04297 0.00000 0.00000 -0.00002 -0.00002 1.04294 D14 1.48960 0.00000 0.00000 0.00000 0.00000 1.48960 D15 2.71623 0.00000 0.00000 -0.00001 -0.00001 2.71622 D16 -0.01140 0.00000 0.00000 0.00004 0.00004 -0.01136 D17 -1.91974 0.00000 0.00000 0.00009 0.00009 -1.91964 D18 -1.47311 0.00001 0.00000 0.00011 0.00011 -1.47299 D19 2.14224 0.00000 0.00000 0.00009 0.00009 2.14234 D20 -1.39298 0.00000 0.00000 0.00003 0.00003 -1.39296 D21 0.28553 0.00000 0.00000 -0.00003 -0.00003 0.28550 D22 -3.03776 0.00000 0.00000 0.00009 0.00009 -3.03767 D23 -0.90489 0.00000 0.00000 0.00005 0.00005 -0.90483 D24 1.09077 0.00000 0.00000 0.00012 0.00012 1.09088 D25 -3.05955 0.00000 0.00000 0.00008 0.00008 -3.05946 D26 0.90463 0.00000 0.00000 -0.00003 -0.00003 0.90459 D27 -1.23356 0.00000 0.00000 -0.00010 -0.00010 -1.23365 D28 3.03753 0.00000 0.00000 -0.00009 -0.00009 3.03744 D29 -1.21598 0.00000 0.00000 -0.00010 -0.00010 -1.21608 D30 2.92902 0.00000 0.00000 -0.00016 -0.00016 2.92886 D31 0.91692 0.00000 0.00000 -0.00015 -0.00015 0.91677 D32 3.05928 0.00000 0.00000 -0.00009 -0.00009 3.05918 D33 0.92110 0.00000 0.00000 -0.00016 -0.00016 0.92094 D34 -1.09100 0.00000 0.00000 -0.00015 -0.00015 -1.09115 D35 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D36 1.80068 0.00000 0.00000 0.00002 0.00002 1.80069 D37 -1.78569 0.00001 0.00000 0.00020 0.00020 -1.78549 D38 0.45656 -0.00001 0.00000 -0.00007 -0.00007 0.45649 D39 2.25703 0.00000 0.00000 0.00000 0.00000 2.25702 D40 -1.32934 0.00000 0.00000 0.00018 0.00018 -1.32916 D41 1.78594 -0.00001 0.00000 -0.00002 -0.00002 1.78592 D42 -2.69678 0.00000 0.00000 0.00005 0.00005 -2.69673 D43 0.00003 0.00000 0.00000 0.00024 0.00024 0.00027 D44 -1.80047 0.00000 0.00000 -0.00008 -0.00008 -1.80056 D45 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D46 2.69681 0.00001 0.00000 0.00017 0.00017 2.69698 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.180320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3818 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1192 -DE/DX = 0.0 ! ! R9 R(5,13) 2.402 -DE/DX = 0.0 ! ! R10 R(6,11) 2.3686 -DE/DX = 0.0 ! ! R11 R(6,12) 2.3157 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,14) 2.1194 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6469 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1828 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3927 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1867 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.645 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.2502 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.9991 -DE/DX = 0.0 ! ! A9 A(3,5,11) 99.34 -DE/DX = 0.0 ! ! A10 A(3,5,13) 89.6997 -DE/DX = 0.0 ! ! A11 A(6,5,9) 114.7377 -DE/DX = 0.0 ! ! A12 A(6,5,13) 115.4525 -DE/DX = 0.0 ! ! A13 A(9,5,11) 101.6454 -DE/DX = 0.0 ! ! A14 A(9,5,13) 84.7403 -DE/DX = 0.0 ! ! A15 A(5,6,12) 80.3093 -DE/DX = 0.0 ! ! A16 A(1,7,8) 121.246 -DE/DX = 0.0 ! ! A17 A(1,7,10) 120.0028 -DE/DX = 0.0 ! ! A18 A(1,7,14) 99.3337 -DE/DX = 0.0 ! ! A19 A(8,7,10) 114.7425 -DE/DX = 0.0 ! ! A20 A(8,7,14) 88.8674 -DE/DX = 0.0 ! ! A21 A(10,7,14) 101.6393 -DE/DX = 0.0 ! ! A22 A(5,11,12) 90.1791 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.9428 -DE/DX = 0.0 ! ! A24 A(6,11,13) 117.8628 -DE/DX = 0.0 ! ! A25 A(6,11,14) 98.6389 -DE/DX = 0.0 ! ! A26 A(12,11,13) 115.2765 -DE/DX = 0.0 ! ! A27 A(12,11,14) 119.9946 -DE/DX = 0.0 ! ! A28 A(13,11,14) 120.0074 -DE/DX = 0.0 ! ! A29 A(7,14,11) 109.941 -DE/DX = 0.0 ! ! A30 A(7,14,15) 90.8453 -DE/DX = 0.0 ! ! A31 A(7,14,16) 90.1889 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.008 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9927 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0338 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8415 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 169.8951 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0198 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -155.6619 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 0.6335 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 109.9628 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 34.6021 -DE/DX = 0.0 ! ! D9 D(3,1,7,10) -169.1026 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -59.7733 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -34.621 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 169.097 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 59.7576 -DE/DX = 0.0 ! ! D14 D(1,3,5,13) 85.3477 -DE/DX = 0.0 ! ! D15 D(4,3,5,6) 155.6285 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) -0.6534 -DE/DX = 0.0 ! ! D17 D(4,3,5,11) -109.9929 -DE/DX = 0.0 ! ! D18 D(4,3,5,13) -84.4028 -DE/DX = 0.0 ! ! D19 D(3,5,6,12) 122.7414 -DE/DX = 0.0 ! ! D20 D(9,5,6,12) -79.8121 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 16.3598 -DE/DX = 0.0 ! ! D22 D(3,5,11,12) -174.0509 -DE/DX = 0.0 ! ! D23 D(3,5,11,14) -51.8462 -DE/DX = 0.0 ! ! D24 D(9,5,11,12) 62.4963 -DE/DX = 0.0 ! ! D25 D(9,5,11,14) -175.299 -DE/DX = 0.0 ! ! D26 D(1,7,14,11) 51.8312 -DE/DX = 0.0 ! ! D27 D(1,7,14,15) -70.6776 -DE/DX = 0.0 ! ! D28 D(1,7,14,16) 174.0377 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -69.6707 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 167.8205 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) 52.5358 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 175.2838 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 52.7749 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -62.5098 -DE/DX = 0.0 ! ! D35 D(5,11,14,7) 0.0121 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 103.1712 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -102.3127 -DE/DX = 0.0 ! ! D38 D(6,11,14,7) 26.159 -DE/DX = 0.0 ! ! D39 D(6,11,14,15) 129.3181 -DE/DX = 0.0 ! ! D40 D(6,11,14,16) -76.1658 -DE/DX = 0.0 ! ! D41 D(12,11,14,7) 102.3268 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -154.5141 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0019 -DE/DX = 0.0 ! ! D44 D(13,11,14,7) -103.1596 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) -0.0005 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) 154.5156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262966 -1.344676 -0.700935 2 1 0 -1.029540 -1.938975 -1.223643 3 6 0 -0.257586 -1.348717 0.696545 4 1 0 -1.019775 -1.946497 1.221696 5 6 0 0.534846 -0.471065 1.411606 6 1 0 1.525524 -0.165179 1.041870 7 6 0 0.524277 -0.463139 -1.416897 8 1 0 1.517718 -0.159548 -1.052764 9 1 0 0.395794 -0.364287 2.496419 10 1 0 0.377081 -0.350008 -2.499984 11 6 0 -0.251397 1.362541 0.697030 12 1 0 0.526561 1.913987 1.245860 13 1 0 -1.187162 1.195690 1.249870 14 6 0 -0.256421 1.366603 -0.685851 15 1 0 -1.196176 1.202977 -1.232859 16 1 0 0.517523 1.921228 -1.236999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397496 2.152078 0.000000 4 H 2.152082 2.445369 1.101843 0.000000 5 C 2.421266 3.398029 1.381859 2.151700 0.000000 6 H 2.761753 3.848019 2.167832 3.111910 1.100779 7 C 1.381832 2.151694 2.421197 3.398032 2.828534 8 H 2.167752 3.111926 2.761505 3.847756 2.671367 9 H 3.408548 4.283699 2.153034 2.476317 1.098888 10 H 2.153045 2.476378 3.408522 4.283794 3.916642 11 C 3.046877 3.898012 2.711264 3.437355 2.119176 12 H 3.877144 4.833757 3.400275 4.158735 2.390818 13 H 3.333653 3.996153 2.764831 3.146769 2.401987 14 C 2.711329 3.437118 3.046963 3.898471 2.898698 15 H 2.764844 3.146381 3.333871 3.996892 3.576598 16 H 3.400390 4.158695 3.877102 4.834021 3.569100 6 7 8 9 10 6 H 0.000000 7 C 2.671480 0.000000 8 H 2.094656 1.100765 0.000000 9 H 1.852470 3.916672 3.727912 0.000000 10 H 3.727977 1.098883 1.852504 4.996458 0.000000 11 C 2.368605 2.898873 2.916899 2.576546 3.680857 12 H 2.315700 3.569455 3.250479 2.602216 4.379425 13 H 3.042021 3.576645 3.801996 2.548169 4.347120 14 C 2.916625 2.119405 2.368825 3.680788 2.576657 15 H 3.801828 2.402036 3.042060 4.347206 2.548040 16 H 3.249985 2.391153 2.316022 4.379133 2.602569 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099603 1.858175 0.000000 14 C 1.382896 2.155039 2.154647 0.000000 15 H 2.154656 3.101194 2.482757 1.099606 0.000000 16 H 2.154957 2.482886 3.101109 1.100164 1.858135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255253 -0.698381 -0.286732 2 1 0 -1.843220 -1.222071 -1.057507 3 6 0 -1.254865 0.699115 -0.286584 4 1 0 -1.842996 1.223299 -1.056903 5 6 0 -0.383215 1.414354 0.512285 6 1 0 -0.088840 1.047365 1.507462 7 6 0 -0.384257 -1.414179 0.512304 8 1 0 -0.089850 -1.047291 1.507494 9 1 0 -0.271515 2.498294 0.370325 10 1 0 -0.273076 -2.498164 0.370318 11 6 0 1.456169 0.691028 -0.252158 12 1 0 2.001250 1.241017 0.529458 13 1 0 1.300838 1.240884 -1.191657 14 6 0 1.455845 -0.691868 -0.252004 15 1 0 1.300250 -1.241873 -1.191374 16 1 0 2.000616 -1.241869 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763811 3.8583494 2.4541273 ********************************************************************** 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 -- -1.36476 -1.17081 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897621 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895375 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892001 0.000000 0.000000 0.000000 14 C 0.000000 4.212156 0.000000 0.000000 15 H 0.000000 0.000000 0.891999 0.000000 16 H 0.000000 0.000000 0.000000 0.895377 Mulliken charges: 1 1 C -0.165108 2 H 0.121465 3 C -0.165134 4 H 0.121459 5 C -0.169133 6 H 0.109929 7 C -0.169145 8 H 0.109931 9 H 0.102379 10 H 0.102390 11 C -0.212124 12 H 0.104625 13 H 0.107999 14 C -0.212156 15 H 0.108001 16 H 0.104623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 3 C -0.043675 5 C 0.043175 7 C 0.043176 11 C 0.000499 14 C 0.000468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421996710590D+02 E-N=-2.403668959351D+02 KE=-2.140091114990D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|KFL13|13-Dec-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.262966214,-1.3446758621,-0.7009 350961|H,-1.0295402814,-1.9389748633,-1.2236425904|C,-0.2575861956,-1. 3487166654,0.6965449094|H,-1.0197751129,-1.9464972469,1.2216957471|C,0 .5348456798,-0.4710647618,1.4116061307|H,1.5255239727,-0.1651785626,1. 0418696025|C,0.5242772743,-0.463139405,-1.416896834|H,1.5177176523,-0. 1595479261,-1.0527643483|H,0.3957942807,-0.3642867931,2.4964187467|H,0 .3770810565,-0.3500078816,-2.4999842882|C,-0.2513973398,1.3625406769,0 .697030214|H,0.526561168,1.9139870566,1.2458596771|H,-1.1871621699,1.1 956904213,1.2498701819|C,-0.2564207677,1.366603302,-0.68585052|H,-1.19 61762066,1.2029773423,-1.2328592815|H,0.5175225137,1.9212276687,-1.236 9994709||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.224e-0 09|RMSF=1.146e-005|Dipole=0.047594,0.2152572,0.0004977|PG=C01 [X(C6H10 )]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 18:45:06 2015. 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=2,75=-5,116=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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\tsv2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.262966214,-1.3446758621,-0.7009350961 H,0,-1.0295402814,-1.9389748633,-1.2236425904 C,0,-0.2575861956,-1.3487166654,0.6965449094 H,0,-1.0197751129,-1.9464972469,1.2216957471 C,0,0.5348456798,-0.4710647618,1.4116061307 H,0,1.5255239727,-0.1651785626,1.0418696025 C,0,0.5242772743,-0.463139405,-1.416896834 H,0,1.5177176523,-0.1595479261,-1.0527643483 H,0,0.3957942807,-0.3642867931,2.4964187467 H,0,0.3770810565,-0.3500078816,-2.4999842882 C,0,-0.2513973398,1.3625406769,0.697030214 H,0,0.526561168,1.9139870566,1.2458596771 H,0,-1.1871621699,1.1956904213,1.2498701819 C,0,-0.2564207677,1.366603302,-0.68585052 H,0,-1.1961762066,1.2029773423,-1.2328592815 H,0,0.5175225137,1.9212276687,-1.2369994709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.402 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.3686 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.1194 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3925 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6469 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1828 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3927 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1867 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.645 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.2502 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 119.9991 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 99.34 calculate D2E/DX2 analytically ! ! A10 A(3,5,13) 89.6997 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 114.7377 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 115.4525 calculate D2E/DX2 analytically ! ! A13 A(9,5,11) 101.6454 calculate D2E/DX2 analytically ! ! A14 A(9,5,13) 84.7403 calculate D2E/DX2 analytically ! ! A15 A(5,6,12) 80.3093 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 121.246 calculate D2E/DX2 analytically ! ! A17 A(1,7,10) 120.0028 calculate D2E/DX2 analytically ! ! A18 A(1,7,14) 99.3337 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 114.7425 calculate D2E/DX2 analytically ! ! A20 A(8,7,14) 88.8674 calculate D2E/DX2 analytically ! ! A21 A(10,7,14) 101.6393 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 90.1791 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.9428 calculate D2E/DX2 analytically ! ! A24 A(6,11,13) 117.8628 calculate D2E/DX2 analytically ! ! A25 A(6,11,14) 98.6389 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 115.2765 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 119.9946 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 120.0074 calculate D2E/DX2 analytically ! ! A29 A(7,14,11) 109.941 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 90.8453 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 90.1889 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.008 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 119.9927 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0338 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8415 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.8951 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0198 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -155.6619 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 0.6335 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 109.9628 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 34.6021 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,10) -169.1026 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,14) -59.7733 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -34.621 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 169.097 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 59.7576 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,13) 85.3477 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,6) 155.6285 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) -0.6534 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,11) -109.9929 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,13) -84.4028 calculate D2E/DX2 analytically ! ! D19 D(3,5,6,12) 122.7414 calculate D2E/DX2 analytically ! ! D20 D(9,5,6,12) -79.8121 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 16.3598 calculate D2E/DX2 analytically ! ! D22 D(3,5,11,12) -174.0509 calculate D2E/DX2 analytically ! ! D23 D(3,5,11,14) -51.8462 calculate D2E/DX2 analytically ! ! D24 D(9,5,11,12) 62.4963 calculate D2E/DX2 analytically ! ! D25 D(9,5,11,14) -175.299 calculate D2E/DX2 analytically ! ! D26 D(1,7,14,11) 51.8312 calculate D2E/DX2 analytically ! ! D27 D(1,7,14,15) -70.6776 calculate D2E/DX2 analytically ! ! D28 D(1,7,14,16) 174.0377 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -69.6707 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 167.8205 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) 52.5358 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 175.2838 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 52.7749 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -62.5098 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,7) 0.0121 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 103.1712 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -102.3127 calculate D2E/DX2 analytically ! ! D38 D(6,11,14,7) 26.159 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,15) 129.3181 calculate D2E/DX2 analytically ! ! D40 D(6,11,14,16) -76.1658 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) 102.3268 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -154.5141 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0019 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,7) -103.1596 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) 154.5156 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 -0.262966 -1.344676 -0.700935 2 1 0 -1.029540 -1.938975 -1.223643 3 6 0 -0.257586 -1.348717 0.696545 4 1 0 -1.019775 -1.946497 1.221696 5 6 0 0.534846 -0.471065 1.411606 6 1 0 1.525524 -0.165179 1.041870 7 6 0 0.524277 -0.463139 -1.416897 8 1 0 1.517718 -0.159548 -1.052764 9 1 0 0.395794 -0.364287 2.496419 10 1 0 0.377081 -0.350008 -2.499984 11 6 0 -0.251397 1.362541 0.697030 12 1 0 0.526561 1.913987 1.245860 13 1 0 -1.187162 1.195690 1.249870 14 6 0 -0.256421 1.366603 -0.685851 15 1 0 -1.196176 1.202977 -1.232859 16 1 0 0.517523 1.921228 -1.236999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397496 2.152078 0.000000 4 H 2.152082 2.445369 1.101843 0.000000 5 C 2.421266 3.398029 1.381859 2.151700 0.000000 6 H 2.761753 3.848019 2.167832 3.111910 1.100779 7 C 1.381832 2.151694 2.421197 3.398032 2.828534 8 H 2.167752 3.111926 2.761505 3.847756 2.671367 9 H 3.408548 4.283699 2.153034 2.476317 1.098888 10 H 2.153045 2.476378 3.408522 4.283794 3.916642 11 C 3.046877 3.898012 2.711264 3.437355 2.119176 12 H 3.877144 4.833757 3.400275 4.158735 2.390818 13 H 3.333653 3.996153 2.764831 3.146769 2.401987 14 C 2.711329 3.437118 3.046963 3.898471 2.898698 15 H 2.764844 3.146381 3.333871 3.996892 3.576598 16 H 3.400390 4.158695 3.877102 4.834021 3.569100 6 7 8 9 10 6 H 0.000000 7 C 2.671480 0.000000 8 H 2.094656 1.100765 0.000000 9 H 1.852470 3.916672 3.727912 0.000000 10 H 3.727977 1.098883 1.852504 4.996458 0.000000 11 C 2.368605 2.898873 2.916899 2.576546 3.680857 12 H 2.315700 3.569455 3.250479 2.602216 4.379425 13 H 3.042021 3.576645 3.801996 2.548169 4.347120 14 C 2.916625 2.119405 2.368825 3.680788 2.576657 15 H 3.801828 2.402036 3.042060 4.347206 2.548040 16 H 3.249985 2.391153 2.316022 4.379133 2.602569 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099603 1.858175 0.000000 14 C 1.382896 2.155039 2.154647 0.000000 15 H 2.154656 3.101194 2.482757 1.099606 0.000000 16 H 2.154957 2.482886 3.101109 1.100164 1.858135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255253 -0.698381 -0.286732 2 1 0 -1.843220 -1.222071 -1.057507 3 6 0 -1.254865 0.699115 -0.286584 4 1 0 -1.842996 1.223299 -1.056903 5 6 0 -0.383215 1.414354 0.512285 6 1 0 -0.088840 1.047365 1.507462 7 6 0 -0.384257 -1.414179 0.512304 8 1 0 -0.089850 -1.047291 1.507494 9 1 0 -0.271515 2.498294 0.370325 10 1 0 -0.273076 -2.498164 0.370318 11 6 0 1.456169 0.691028 -0.252158 12 1 0 2.001250 1.241017 0.529458 13 1 0 1.300838 1.240884 -1.191657 14 6 0 1.455845 -0.691868 -0.252004 15 1 0 1.300250 -1.241873 -1.191374 16 1 0 2.000616 -1.241869 0.529716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763811 3.8583494 2.4541273 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 142.1996710590 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\FINAL TS OPT v2\Reactants\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) = 0.111654665808 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.12D-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 -- -1.36476 -1.17081 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897621 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895375 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892001 0.000000 0.000000 0.000000 14 C 0.000000 4.212156 0.000000 0.000000 15 H 0.000000 0.000000 0.891999 0.000000 16 H 0.000000 0.000000 0.000000 0.895377 Mulliken charges: 1 1 C -0.165108 2 H 0.121465 3 C -0.165134 4 H 0.121459 5 C -0.169133 6 H 0.109929 7 C -0.169145 8 H 0.109931 9 H 0.102379 10 H 0.102390 11 C -0.212124 12 H 0.104625 13 H 0.107999 14 C -0.212156 15 H 0.108001 16 H 0.104623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 3 C -0.043675 5 C 0.043175 7 C 0.043176 11 C 0.000499 14 C 0.000468 APT charges: 1 1 C -0.168945 2 H 0.101528 3 C -0.168950 4 H 0.101532 5 C -0.032808 6 H 0.044896 7 C -0.032847 8 H 0.044908 9 H 0.067337 10 H 0.067346 11 C -0.129079 12 H 0.064645 13 H 0.052426 14 C -0.129106 15 H 0.052434 16 H 0.064642 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067416 3 C -0.067417 5 C 0.079425 7 C 0.079408 11 C -0.012008 14 C -0.012030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421996710590D+02 E-N=-2.403668959363D+02 KE=-2.140091114966D+01 Exact polarizability: 66.759 0.002 74.363 8.397 -0.002 41.024 Approx polarizability: 55.344 0.001 63.271 7.305 -0.002 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 --- -956.1431 -3.8812 -2.0979 -1.0596 -0.0032 0.0370 Low frequencies --- 0.0729 147.0508 246.6233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3293015 1.4061938 1.2376835 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 -- -956.1431 147.0507 246.6233 Red. masses -- 6.2251 1.9525 4.8560 Frc consts -- 3.3531 0.0249 0.1740 IR Inten -- 5.6282 0.2690 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 2 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 3 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 4 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 9 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -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 -- 272.3829 389.6198 422.0788 Red. masses -- 2.8226 2.8257 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4649 0.0431 2.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 6 1 -0.12 -0.12 0.14 0.02 0.47 0.02 -0.28 -0.02 0.12 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 8 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 9 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 12 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 15 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 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 -- 506.0138 629.6316 685.2778 Red. masses -- 3.5553 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3041 IR Inten -- 0.8487 0.5522 1.2982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 -0.25 -0.06 0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 7 6 0.13 0.00 -0.08 0.01 -0.07 0.07 0.00 0.00 0.01 8 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 11 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 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 -- 729.4444 816.7337 876.2073 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2708 0.3666 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 7 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 9 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 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 -- 916.1698 923.2268 938.3755 Red. masses -- 1.2149 1.1523 1.0717 Frc consts -- 0.6008 0.5787 0.5560 IR Inten -- 2.2219 29.2795 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 7 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 16 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3554 992.4988 1046.3400 Red. masses -- 1.4586 1.2844 1.0832 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6378 2.4801 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 0.03 0.03 -0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 -0.02 -0.13 0.12 -0.04 0.02 0.01 3 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 -0.02 0.13 0.12 0.04 0.02 -0.01 5 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 -0.03 0.00 0.01 6 1 0.17 -0.02 -0.07 0.29 0.29 0.06 0.36 -0.10 -0.15 7 6 -0.02 -0.01 0.02 -0.01 0.09 0.04 0.03 0.00 -0.01 8 1 -0.17 -0.02 0.07 0.29 -0.29 0.06 -0.36 -0.10 0.15 9 1 -0.15 0.02 0.06 -0.26 -0.11 -0.42 0.27 -0.06 -0.16 10 1 0.15 0.02 -0.06 -0.26 0.11 -0.42 -0.27 -0.06 0.16 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.01 -0.02 0.00 -0.12 0.03 0.06 -0.32 0.07 0.17 13 1 0.04 0.00 0.00 -0.07 0.01 0.03 -0.26 0.12 0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 0.26 0.12 -0.11 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 -- 1088.4934 1100.5851 1101.0931 Red. masses -- 1.5750 1.2094 1.3571 Frc consts -- 1.0995 0.8631 0.9694 IR Inten -- 0.1029 34.6685 0.6475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 1 0.01 0.21 -0.02 -0.01 -0.03 0.00 0.00 0.14 -0.04 3 6 -0.01 0.06 -0.08 0.00 0.02 -0.03 -0.02 0.03 -0.01 4 1 -0.01 0.21 0.02 -0.01 0.06 0.01 0.00 0.13 0.04 5 6 -0.04 -0.09 0.05 -0.05 0.01 0.04 0.06 -0.06 -0.03 6 1 0.37 0.22 0.02 0.31 -0.03 -0.09 -0.29 0.19 0.16 7 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.04 -0.06 0.02 8 1 -0.37 0.22 -0.02 0.36 0.07 -0.12 0.19 0.18 -0.13 9 1 -0.21 -0.11 -0.36 0.22 -0.04 -0.12 -0.42 0.00 0.00 10 1 0.21 -0.11 0.36 0.31 0.04 -0.12 0.34 -0.01 0.03 11 6 -0.04 0.01 0.01 -0.03 0.00 0.02 0.08 -0.02 -0.03 12 1 0.12 -0.04 -0.06 0.27 -0.08 -0.14 -0.32 0.11 0.15 13 1 0.19 -0.01 -0.04 0.31 -0.10 -0.10 -0.35 0.05 0.09 14 6 0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.07 -0.01 0.02 15 1 -0.20 -0.01 0.04 0.39 0.11 -0.12 0.25 0.03 -0.06 16 1 -0.12 -0.04 0.06 0.34 0.10 -0.17 0.23 0.09 -0.11 22 23 24 A A A Frequencies -- 1170.5838 1208.3103 1268.0150 Red. masses -- 1.4781 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0804 0.2402 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 6 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 7 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 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 -- 1353.6951 1370.8625 1393.0775 Red. masses -- 1.1962 1.2491 1.1026 Frc consts -- 1.2915 1.3830 1.2608 IR Inten -- 0.0218 0.4082 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 4 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 7 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 8 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 9 1 0.10 0.03 0.11 0.08 0.04 0.22 0.21 0.03 0.40 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.21 0.03 -0.40 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 13 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.10 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -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 -- 1395.5755 1484.1098 1540.6146 Red. masses -- 1.1156 1.8382 3.7974 Frc consts -- 1.2802 2.3855 5.3104 IR Inten -- 0.2890 0.9731 3.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 3 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 5 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.04 0.01 6 1 -0.08 -0.18 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 7 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 8 1 0.08 -0.18 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 9 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 10 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 11 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 12 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 15 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 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 -- 1689.7657 1720.4452 3144.8045 Red. masses -- 6.6527 8.8678 1.0978 Frc consts -- 11.1919 15.4649 6.3966 IR Inten -- 3.8890 0.0621 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.05 0.07 5 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 6 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 7 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 8 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 10 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.35 13 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.37 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 -- 3149.1543 3150.6500 3174.3488 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3910 6.3837 6.5812 IR Inten -- 3.0273 0.7809 7.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.13 -0.12 -0.17 0.19 0.17 0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 -0.18 0.16 -0.24 0.03 -0.03 0.04 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 6 1 0.16 -0.18 0.53 0.13 -0.15 0.44 0.00 0.00 -0.01 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.16 0.18 0.51 -0.14 -0.16 -0.47 0.00 0.00 -0.01 9 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 -0.02 -0.02 -0.03 0.09 0.09 0.12 -0.28 -0.30 -0.40 13 1 0.00 0.01 -0.02 0.02 -0.08 0.13 -0.05 0.21 -0.32 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.01 -0.02 -0.03 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 16 1 -0.03 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5937 3183.4653 3187.4160 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4836 6.2894 IR Inten -- 12.3609 42.1609 18.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.05 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 0.04 -0.04 0.05 5 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 7 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.08 -0.01 10 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 13 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.50 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 15 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 16 1 0.00 -0.01 0.01 0.05 -0.04 0.06 -0.19 0.18 -0.28 40 41 42 A A A Frequencies -- 3195.9727 3197.8658 3198.6694 Red. masses -- 1.0519 1.0549 1.0503 Frc consts -- 6.3305 6.3562 6.3315 IR Inten -- 2.8432 4.4327 40.0396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 6 1 0.08 -0.11 0.26 0.09 -0.13 0.30 0.06 -0.08 0.19 7 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 8 1 -0.08 -0.11 -0.26 0.08 0.12 0.28 -0.06 -0.09 -0.21 9 1 0.05 0.47 -0.07 0.07 0.62 -0.09 0.03 0.33 -0.05 10 1 -0.05 0.47 0.07 0.06 -0.59 -0.08 -0.04 0.37 0.05 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 12 1 -0.13 -0.13 -0.20 0.05 0.05 0.07 0.18 0.18 0.27 13 1 0.05 -0.16 0.28 -0.01 0.04 -0.07 -0.06 0.20 -0.35 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 -0.28 -0.01 -0.02 -0.04 0.06 0.20 0.36 16 1 0.14 -0.14 0.21 0.04 -0.03 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38210 467.74956 735.39020 X 0.99964 0.00009 0.02693 Y -0.00009 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37638 3.85835 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.5 (Joules/Mol) 88.86818 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.57 354.84 391.90 560.58 607.28 (Kelvin) 728.04 905.90 985.96 1049.51 1175.10 1260.67 1318.16 1328.32 1350.11 1416.27 1427.98 1505.45 1566.10 1583.49 1584.23 1684.21 1738.49 1824.39 1947.66 1972.36 2004.33 2007.92 2135.30 2216.60 2431.19 2475.33 4524.67 4530.92 4533.08 4567.17 4567.53 4580.29 4585.97 4598.29 4601.01 4602.17 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.574 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 10.992 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208170D-51 -51.681581 -119.001238 Total V=0 0.287853D+14 13.459171 30.990885 Vib (Bot) 0.528275D-64 -64.277140 -148.003585 Vib (Bot) 1 0.138007D+01 0.139900 0.322133 Vib (Bot) 2 0.792635D+00 -0.100927 -0.232392 Vib (Bot) 3 0.708657D+00 -0.149564 -0.344384 Vib (Bot) 4 0.460911D+00 -0.336383 -0.774551 Vib (Bot) 5 0.415349D+00 -0.381587 -0.878636 Vib (Bot) 6 0.323062D+00 -0.490714 -1.129911 Vib (V=0) 0.730485D+01 0.863611 1.988538 Vib (V=0) 1 0.196785D+01 0.293992 0.676942 Vib (V=0) 2 0.143716D+01 0.157505 0.362669 Vib (V=0) 3 0.136729D+01 0.135861 0.312832 Vib (V=0) 4 0.118003D+01 0.071892 0.165539 Vib (V=0) 5 0.115001D+01 0.060702 0.139772 Vib (V=0) 6 0.109529D+01 0.039529 0.091018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000617 -0.000000509 0.000017087 2 1 0.000004072 -0.000006467 -0.000000844 3 6 0.000007110 -0.000011410 0.000001500 4 1 -0.000008753 0.000011321 -0.000000828 5 6 0.000020083 -0.000019751 -0.000001870 6 1 -0.000007988 -0.000004581 -0.000004436 7 6 0.000012930 0.000008440 -0.000010334 8 1 -0.000000283 0.000002401 -0.000000886 9 1 -0.000005571 0.000000863 -0.000000080 10 1 -0.000003767 0.000001624 0.000000556 11 6 0.000014236 0.000023462 0.000005668 12 1 -0.000005621 -0.000007396 -0.000011187 13 1 -0.000022805 -0.000000691 0.000014042 14 6 -0.000014239 0.000000210 0.000022176 15 1 -0.000020572 -0.000001128 -0.000012324 16 1 0.000030553 0.000003613 -0.000018241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030553 RMS 0.000011463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032453 RMS 0.000006109 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 --- -0.08229 0.00178 0.00780 0.01036 0.01057 Eigenvalues --- 0.01356 0.01603 0.01684 0.02072 0.02146 Eigenvalues --- 0.02327 0.02565 0.02902 0.03171 0.03978 Eigenvalues --- 0.04246 0.05000 0.05127 0.05363 0.06171 Eigenvalues --- 0.06601 0.06992 0.08256 0.08841 0.11216 Eigenvalues --- 0.11569 0.11674 0.15545 0.27509 0.30665 Eigenvalues --- 0.33729 0.34586 0.34673 0.35367 0.36060 Eigenvalues --- 0.36334 0.36986 0.37053 0.45873 0.59393 Eigenvalues --- 0.60935 0.72228 Eigenvectors required to have negative eigenvalues: R14 R8 D46 D42 D11 1 0.58976 0.43838 0.20223 -0.16332 0.15979 D8 A24 D15 A12 R17 1 -0.15781 -0.15527 0.15297 -0.15046 -0.14993 Angle between quadratic step and forces= 64.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016503 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64089 0.00000 0.00000 -0.00003 -0.00003 2.64085 R3 2.61128 0.00001 0.00000 0.00005 0.00005 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61133 -0.00001 0.00000 0.00000 0.00000 2.61134 R6 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00466 0.00001 0.00000 0.00017 0.00017 4.00483 R9 4.53910 0.00001 0.00000 0.00030 0.00030 4.53940 R10 4.47601 0.00000 0.00000 0.00027 0.00027 4.47628 R11 4.37604 0.00000 0.00000 0.00004 0.00004 4.37608 R12 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R13 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R14 4.00509 0.00000 0.00000 -0.00026 -0.00026 4.00483 R15 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R16 2.07795 0.00002 0.00000 0.00006 0.00006 2.07801 R17 2.61329 0.00001 0.00000 0.00003 0.00003 2.61333 R18 2.07795 0.00002 0.00000 0.00006 0.00006 2.07801 R19 2.07901 0.00003 0.00000 0.00010 0.00010 2.07911 A1 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A3 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A4 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A5 2.11511 -0.00001 0.00000 -0.00004 -0.00004 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11622 -0.00001 0.00000 -0.00007 -0.00007 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A10 1.56556 0.00000 0.00000 0.00008 0.00008 1.56563 A11 2.00255 0.00001 0.00000 0.00010 0.00010 2.00265 A12 2.01503 0.00000 0.00000 0.00003 0.00003 2.01506 A13 1.77405 0.00000 0.00000 -0.00013 -0.00013 1.77392 A14 1.47900 0.00000 0.00000 -0.00019 -0.00019 1.47880 A15 1.40166 0.00000 0.00000 0.00001 0.00001 1.40167 A16 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A17 2.09444 0.00000 0.00000 -0.00006 -0.00006 2.09438 A18 1.73370 0.00000 0.00000 0.00009 0.00009 1.73379 A19 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A20 1.55103 0.00000 0.00000 0.00005 0.00005 1.55107 A21 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A22 1.57392 0.00000 0.00000 -0.00005 -0.00005 1.57387 A23 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A24 2.05709 0.00000 0.00000 0.00002 0.00002 2.05711 A25 1.72157 0.00000 0.00000 0.00003 0.00003 1.72161 A26 2.01195 0.00000 0.00000 0.00004 0.00004 2.01199 A27 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A28 2.09452 0.00000 0.00000 0.00003 0.00003 2.09455 A29 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A30 1.58555 0.00001 0.00000 0.00023 0.00023 1.58578 A31 1.57409 -0.00001 0.00000 -0.00022 -0.00022 1.57387 A32 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A33 2.09427 0.00000 0.00000 -0.00003 -0.00003 2.09424 A34 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D2 -2.96429 0.00000 0.00000 -0.00037 -0.00037 -2.96467 D3 2.96523 -0.00001 0.00000 -0.00056 -0.00056 2.96467 D4 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D5 -2.71681 0.00000 0.00000 0.00030 0.00030 -2.71651 D6 0.01106 0.00000 0.00000 0.00017 0.00017 0.01123 D7 1.91921 0.00000 0.00000 0.00019 0.00019 1.91940 D8 0.60392 0.00000 0.00000 0.00027 0.00027 0.60419 D9 -2.95140 0.00000 0.00000 0.00014 0.00014 -2.95126 D10 -1.04324 0.00000 0.00000 0.00016 0.00016 -1.04308 D11 -0.60425 0.00000 0.00000 0.00006 0.00006 -0.60419 D12 2.95130 0.00000 0.00000 -0.00004 -0.00004 2.95126 D13 1.04297 0.00000 0.00000 0.00012 0.00012 1.04308 D14 1.48960 0.00000 0.00000 0.00013 0.00013 1.48973 D15 2.71623 0.00000 0.00000 0.00028 0.00028 2.71651 D16 -0.01140 0.00000 0.00000 0.00018 0.00018 -0.01123 D17 -1.91974 0.00000 0.00000 0.00034 0.00034 -1.91940 D18 -1.47311 0.00001 0.00000 0.00035 0.00035 -1.47275 D19 2.14224 0.00000 0.00000 -0.00005 -0.00005 2.14219 D20 -1.39298 0.00000 0.00000 0.00003 0.00003 -1.39295 D21 0.28553 0.00000 0.00000 -0.00014 -0.00014 0.28540 D22 -3.03776 0.00000 0.00000 0.00024 0.00024 -3.03753 D23 -0.90489 0.00000 0.00000 0.00014 0.00014 -0.90475 D24 1.09077 0.00000 0.00000 0.00028 0.00028 1.09105 D25 -3.05955 0.00000 0.00000 0.00019 0.00019 -3.05936 D26 0.90463 0.00000 0.00000 0.00012 0.00012 0.90475 D27 -1.23356 0.00000 0.00000 0.00000 0.00000 -1.23356 D28 3.03753 0.00000 0.00000 0.00000 0.00000 3.03753 D29 -1.21598 0.00000 0.00000 0.00010 0.00010 -1.21588 D30 2.92902 0.00000 0.00000 -0.00002 -0.00002 2.92900 D31 0.91692 0.00000 0.00000 -0.00003 -0.00003 0.91690 D32 3.05928 0.00000 0.00000 0.00008 0.00008 3.05936 D33 0.92110 0.00000 0.00000 -0.00004 -0.00004 0.92105 D34 -1.09100 0.00000 0.00000 -0.00005 -0.00005 -1.09105 D35 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D36 1.80068 0.00000 0.00000 0.00009 0.00009 1.80077 D37 -1.78569 0.00001 0.00000 0.00007 0.00007 -1.78562 D38 0.45656 -0.00001 0.00000 -0.00023 -0.00023 0.45633 D39 2.25703 0.00000 0.00000 0.00008 0.00008 2.25710 D40 -1.32934 0.00000 0.00000 0.00006 0.00006 -1.32929 D41 1.78594 -0.00001 0.00000 -0.00032 -0.00032 1.78562 D42 -2.69678 0.00000 0.00000 -0.00001 -0.00001 -2.69679 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -1.80047 0.00000 0.00000 -0.00030 -0.00030 -1.80077 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 2.69681 0.00001 0.00000 -0.00001 -0.00001 2.69679 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.091933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3818 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1192 -DE/DX = 0.0 ! ! R9 R(5,13) 2.402 -DE/DX = 0.0 ! ! R10 R(6,11) 2.3686 -DE/DX = 0.0 ! ! R11 R(6,12) 2.3157 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,14) 2.1194 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6469 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1828 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3927 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1867 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.645 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.2502 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.9991 -DE/DX = 0.0 ! ! A9 A(3,5,11) 99.34 -DE/DX = 0.0 ! ! A10 A(3,5,13) 89.6997 -DE/DX = 0.0 ! ! A11 A(6,5,9) 114.7377 -DE/DX = 0.0 ! ! A12 A(6,5,13) 115.4525 -DE/DX = 0.0 ! ! A13 A(9,5,11) 101.6454 -DE/DX = 0.0 ! ! A14 A(9,5,13) 84.7403 -DE/DX = 0.0 ! ! A15 A(5,6,12) 80.3093 -DE/DX = 0.0 ! ! A16 A(1,7,8) 121.246 -DE/DX = 0.0 ! ! A17 A(1,7,10) 120.0028 -DE/DX = 0.0 ! ! A18 A(1,7,14) 99.3337 -DE/DX = 0.0 ! ! A19 A(8,7,10) 114.7425 -DE/DX = 0.0 ! ! A20 A(8,7,14) 88.8674 -DE/DX = 0.0 ! ! A21 A(10,7,14) 101.6393 -DE/DX = 0.0 ! ! A22 A(5,11,12) 90.1791 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.9428 -DE/DX = 0.0 ! ! A24 A(6,11,13) 117.8628 -DE/DX = 0.0 ! ! A25 A(6,11,14) 98.6389 -DE/DX = 0.0 ! ! A26 A(12,11,13) 115.2765 -DE/DX = 0.0 ! ! A27 A(12,11,14) 119.9946 -DE/DX = 0.0 ! ! A28 A(13,11,14) 120.0074 -DE/DX = 0.0 ! ! A29 A(7,14,11) 109.941 -DE/DX = 0.0 ! ! A30 A(7,14,15) 90.8453 -DE/DX = 0.0 ! ! A31 A(7,14,16) 90.1889 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.008 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9927 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0338 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8415 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 169.8951 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0198 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -155.6619 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 0.6335 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 109.9628 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 34.6021 -DE/DX = 0.0 ! ! D9 D(3,1,7,10) -169.1026 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -59.7733 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -34.621 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 169.097 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 59.7576 -DE/DX = 0.0 ! ! D14 D(1,3,5,13) 85.3477 -DE/DX = 0.0 ! ! D15 D(4,3,5,6) 155.6285 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) -0.6534 -DE/DX = 0.0 ! ! D17 D(4,3,5,11) -109.9929 -DE/DX = 0.0 ! ! D18 D(4,3,5,13) -84.4028 -DE/DX = 0.0 ! ! D19 D(3,5,6,12) 122.7414 -DE/DX = 0.0 ! ! D20 D(9,5,6,12) -79.8121 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 16.3598 -DE/DX = 0.0 ! ! D22 D(3,5,11,12) -174.0509 -DE/DX = 0.0 ! ! D23 D(3,5,11,14) -51.8462 -DE/DX = 0.0 ! ! D24 D(9,5,11,12) 62.4963 -DE/DX = 0.0 ! ! D25 D(9,5,11,14) -175.299 -DE/DX = 0.0 ! ! D26 D(1,7,14,11) 51.8312 -DE/DX = 0.0 ! ! D27 D(1,7,14,15) -70.6776 -DE/DX = 0.0 ! ! D28 D(1,7,14,16) 174.0377 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -69.6707 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 167.8205 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) 52.5358 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 175.2838 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 52.7749 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -62.5098 -DE/DX = 0.0 ! ! D35 D(5,11,14,7) 0.0121 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 103.1712 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -102.3127 -DE/DX = 0.0 ! ! D38 D(6,11,14,7) 26.159 -DE/DX = 0.0 ! ! D39 D(6,11,14,15) 129.3181 -DE/DX = 0.0 ! ! D40 D(6,11,14,16) -76.1658 -DE/DX = 0.0 ! ! D41 D(12,11,14,7) 102.3268 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -154.5141 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0019 -DE/DX = 0.0 ! ! D44 D(13,11,14,7) -103.1596 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) -0.0005 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) 154.5156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|KFL13|13-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.262966214,-1.3446758621,-0.7009350961|H,-1.02 95402814,-1.9389748633,-1.2236425904|C,-0.2575861956,-1.3487166654,0.6 965449094|H,-1.0197751129,-1.9464972469,1.2216957471|C,0.5348456798,-0 .4710647618,1.4116061307|H,1.5255239727,-0.1651785626,1.0418696025|C,0 .5242772743,-0.463139405,-1.416896834|H,1.5177176523,-0.1595479261,-1. 0527643483|H,0.3957942807,-0.3642867931,2.4964187467|H,0.3770810565,-0 .3500078816,-2.4999842882|C,-0.2513973398,1.3625406769,0.697030214|H,0 .526561168,1.9139870566,1.2458596771|H,-1.1871621699,1.1956904213,1.24 98701819|C,-0.2564207677,1.366603302,-0.68585052|H,-1.1961762066,1.202 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 18:45:11 2015.