Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3452. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDire ct2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- jhootonDirect2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51894 1.54194 0.05943 C -0.88502 0.25805 0.05943 C 0.01577 -0.87754 0.05943 C 1.34928 -0.81326 0.05943 H 0.52948 1.86692 0.05943 H -1.25598 2.35539 0.05943 H -1.9579 -0.00756 0.05943 H -0.48703 -1.86182 0.05943 H 1.90433 0.13369 0.05943 H 1.97364 -1.71608 0.05943 C 0.68532 1.40224 1.25117 H 1.03871 2.44134 1.20948 H -0.40739 1.2921 1.26502 C 1.51085 0.36502 1.28224 H 1.15747 -0.67409 1.32393 H 2.60356 0.47516 1.26838 Add virtual bond connecting atoms C11 and H5 Dist= 2.44D+00. Add virtual bond connecting atoms H12 and H5 Dist= 2.61D+00. Add virtual bond connecting atoms H13 and C1 Dist= 2.34D+00. Add virtual bond connecting atoms C14 and H9 Dist= 2.47D+00. Add virtual bond connecting atoms H15 and C4 Dist= 2.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.2363 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.2865 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.2886 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.3827 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3052 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.326 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.1365 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.9068 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 80.235 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.9567 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 88.4898 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 102.143 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.6627 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.8195 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 114.5178 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.663 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 114.5181 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.8189 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 123.1362 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.9068 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 81.7372 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.957 calculate D2E/DX2 analytically ! ! A17 A(9,4,15) 88.9725 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 100.0075 calculate D2E/DX2 analytically ! ! A19 A(1,5,11) 90.5014 calculate D2E/DX2 analytically ! ! A20 A(1,5,12) 118.3444 calculate D2E/DX2 analytically ! ! A21 A(4,9,14) 90.0261 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 85.843 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 112.2744 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.5476 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.725 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 122.7274 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 93.2792 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 107.7196 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 87.9876 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 72.9043 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 122.725 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 122.7274 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.5476 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 90.9778 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -81.7042 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) 98.2958 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -67.6498 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,12) -109.0849 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,11) 112.3502 calculate D2E/DX2 analytically ! ! D10 D(6,1,5,12) 70.9151 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,11) 9.6512 calculate D2E/DX2 analytically ! ! D12 D(13,1,5,12) -31.7839 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) 112.6525 calculate D2E/DX2 analytically ! ! D14 D(5,1,13,11) -11.3619 calculate D2E/DX2 analytically ! ! D15 D(6,1,13,11) -126.5801 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 83.3134 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,15) -96.6866 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,14) 69.531 calculate D2E/DX2 analytically ! ! D27 D(10,4,9,14) -110.469 calculate D2E/DX2 analytically ! ! D28 D(15,4,9,14) -9.9035 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,14) -111.9195 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,14) 11.7952 calculate D2E/DX2 analytically ! ! D31 D(10,4,15,14) 126.9687 calculate D2E/DX2 analytically ! ! D32 D(1,5,11,13) -10.9023 calculate D2E/DX2 analytically ! ! D33 D(1,5,11,14) 112.878 calculate D2E/DX2 analytically ! ! D34 D(4,9,14,11) -112.1973 calculate D2E/DX2 analytically ! ! D35 D(4,9,14,15) 11.6275 calculate D2E/DX2 analytically ! ! D36 D(4,9,14,16) 128.0975 calculate D2E/DX2 analytically ! ! D37 D(5,11,13,1) 9.6829 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,1) 75.7887 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,1) -104.2113 calculate D2E/DX2 analytically ! ! D40 D(5,11,14,9) -0.5009 calculate D2E/DX2 analytically ! ! D41 D(5,11,14,15) -99.7951 calculate D2E/DX2 analytically ! ! D42 D(5,11,14,16) 80.2049 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,9) -80.7059 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) -180.0 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,9) 99.2941 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(9,14,15,4) -9.9031 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,4) 99.9388 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,4) -80.0612 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 -0.518941 1.541940 0.059429 2 6 0 -0.885020 0.258047 0.059429 3 6 0 0.015770 -0.877540 0.059429 4 6 0 1.349282 -0.813258 0.059429 5 1 0 0.529478 1.866920 0.059429 6 1 0 -1.255975 2.355385 0.059429 7 1 0 -1.957899 -0.007563 0.059429 8 1 0 -0.487028 -1.861825 0.059429 9 1 0 1.904331 0.133693 0.059429 10 1 0 1.973645 -1.716076 0.059429 11 6 0 0.685321 1.402240 1.251166 12 1 0 1.038705 2.441345 1.209476 13 1 0 -0.407387 1.292097 1.265024 14 6 0 1.510854 0.365017 1.282240 15 1 0 1.157470 -0.674087 1.323930 16 1 0 2.603562 0.475161 1.268382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335064 0.000000 3 C 2.477862 1.449476 0.000000 4 C 3.006196 2.477862 1.335060 0.000000 5 H 1.097631 2.142260 2.792124 2.802754 0.000000 6 H 1.097685 2.129891 3.474067 4.102153 1.851065 7 H 2.114606 1.105268 2.156903 3.403908 3.114600 8 H 3.403915 2.156909 1.105270 2.114599 3.864819 9 H 2.802750 2.792122 2.142255 1.097632 2.212306 10 H 4.102152 3.474065 2.129887 1.097684 3.863092 11 C 1.700000 2.279339 2.658182 2.601829 1.288585 12 H 2.134900 3.128916 3.658415 3.465761 1.382709 13 H 1.236255 1.658570 2.517905 2.995307 1.631440 14 C 2.645843 2.692011 2.296626 1.705786 2.171193 15 H 3.052882 2.576742 1.715760 1.286516 2.906898 16 H 3.514201 3.698501 3.160385 2.166750 2.774957 6 7 8 9 10 6 H 0.000000 7 H 2.464999 0.000000 8 H 4.286740 2.366801 0.000000 9 H 3.863088 3.864812 3.114593 0.000000 10 H 5.196849 4.286730 2.464986 1.851067 0.000000 11 C 2.469282 3.224034 3.667255 2.124955 3.578255 12 H 2.568182 4.037251 4.708263 2.719774 4.413713 13 H 1.817731 2.355136 3.377429 2.852963 4.021427 14 C 3.621074 3.696800 3.231969 1.305221 2.457721 15 H 4.074479 3.427643 2.390409 1.676089 1.830531 16 H 4.460139 4.743576 4.058918 1.437738 2.580674 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 1.098332 1.847982 0.000000 14 C 1.326010 2.130576 2.130592 0.000000 15 H 2.130576 3.119794 2.513588 1.098342 0.000000 16 H 2.130592 2.513588 3.119809 1.098332 1.847982 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 1.515574 -0.113567 0.381247 2 6 0 0.764661 -1.103635 -0.106904 3 6 0 -0.684103 -1.148327 -0.098846 4 6 0 -1.489146 -0.206265 0.397955 5 1 0 1.093292 0.785622 0.848076 6 1 0 2.612158 -0.143834 0.342512 7 1 0 1.248185 -1.985127 -0.566025 8 1 0 -1.117454 -2.058104 -0.552868 9 1 0 -1.117928 0.717404 0.860372 10 1 0 -2.582140 -0.304083 0.371394 11 6 0 0.614191 1.163603 -0.286844 12 1 0 1.186138 1.984740 0.165888 13 1 0 1.229486 0.364747 -0.722246 14 6 0 -0.711445 1.138758 -0.306177 15 1 0 -1.283392 0.317621 -0.758909 16 1 0 -1.326741 1.937614 0.129225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6223256 4.5112089 2.7585362 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 150.5020895468 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) = 0.579610081166 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0266 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=1.76D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.07D-03 Max=4.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.09D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.55D-04 Max=2.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.23D-05 Max=3.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.89D-06 Max=7.88D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.12D-06 Max=2.58D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=6.33D-07 Max=6.83D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 47 RMS=1.34D-07 Max=7.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 17 RMS=2.25D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=1.98D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.58398 -1.28600 -1.15004 -0.87710 -0.85787 Alpha occ. eigenvalues -- -0.65329 -0.64184 -0.63228 -0.58157 -0.52239 Alpha occ. eigenvalues -- -0.51205 -0.50851 -0.45982 -0.42597 -0.39345 Alpha occ. eigenvalues -- -0.28800 -0.28183 Alpha virt. eigenvalues -- 0.02970 0.04048 0.10052 0.12308 0.12944 Alpha virt. eigenvalues -- 0.13131 0.13368 0.15112 0.15553 0.17375 Alpha virt. eigenvalues -- 0.18096 0.18156 0.18225 0.20200 0.20266 Alpha virt. eigenvalues -- 0.21243 0.22247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.242734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225578 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809782 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861950 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.874797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.813226 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865716 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.336767 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890104 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.762859 0.000000 0.000000 0.000000 14 C 0.000000 4.303662 0.000000 0.000000 15 H 0.000000 0.000000 0.774976 0.000000 16 H 0.000000 0.000000 0.000000 0.889409 Mulliken charges: 1 1 C -0.213909 2 C -0.259590 3 C -0.242734 4 C -0.225578 5 H 0.190218 6 H 0.138050 7 H 0.125203 8 H 0.125060 9 H 0.186774 10 H 0.134284 11 C -0.336767 12 H 0.109896 13 H 0.237141 14 C -0.303662 15 H 0.225024 16 H 0.110591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114359 2 C -0.134387 3 C -0.117675 4 C 0.095480 11 C 0.010270 14 C 0.031952 APT charges: 1 1 C -0.213909 2 C -0.259590 3 C -0.242734 4 C -0.225578 5 H 0.190218 6 H 0.138050 7 H 0.125203 8 H 0.125060 9 H 0.186774 10 H 0.134284 11 C -0.336767 12 H 0.109896 13 H 0.237141 14 C -0.303662 15 H 0.225024 16 H 0.110591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114359 2 C -0.134387 3 C -0.117675 4 C 0.095480 11 C 0.010270 14 C 0.031952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0071 Y= 1.0759 Z= 0.4288 Tot= 1.1582 N-N= 1.505020895468D+02 E-N=-2.547682022669D+02 KE=-2.176476237444D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.213 0.188 59.119 0.009 4.193 16.458 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 -0.057450600 0.045915190 -0.114476488 2 6 -0.040649893 -0.145006241 -0.071685009 3 6 -0.142041072 -0.002969216 -0.066559313 4 6 0.031134783 -0.059614798 -0.102562125 5 1 0.023777219 0.043316053 -0.131065123 6 1 -0.005186300 0.008008293 -0.003406456 7 1 0.000530746 -0.000351690 -0.000806650 8 1 -0.000069618 0.000661713 -0.000571920 9 1 0.044675957 0.011328154 -0.125906703 10 1 0.005889810 -0.006739546 -0.004050106 11 6 0.045258621 0.079090900 0.129522401 12 1 0.025196825 0.020220611 0.036357381 13 1 -0.028826789 -0.000327447 0.158932962 14 6 0.079431472 0.013595011 0.119790620 15 1 -0.004147833 -0.024726683 0.143446050 16 1 0.022476674 0.017599694 0.033040479 ------------------------------------------------------------------- Cartesian Forces: Max 0.158932962 RMS 0.067896689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167292356 RMS 0.041500118 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 --- -0.02394 0.00526 0.01047 0.01327 0.01367 Eigenvalues --- 0.01564 0.01867 0.02302 0.02484 0.02958 Eigenvalues --- 0.03081 0.03863 0.04679 0.05148 0.05862 Eigenvalues --- 0.06140 0.06843 0.07591 0.07895 0.09061 Eigenvalues --- 0.09381 0.09757 0.10556 0.11179 0.12276 Eigenvalues --- 0.12365 0.17269 0.17831 0.22196 0.24561 Eigenvalues --- 0.28250 0.32530 0.33831 0.34801 0.36106 Eigenvalues --- 0.37199 0.37605 0.39822 0.42816 0.75523 Eigenvalues --- 0.76775 0.89694 Eigenvectors required to have negative eigenvalues: D44 D41 D20 A29 A34 1 -0.23446 -0.23287 -0.21873 0.21657 -0.21237 A21 A17 D48 D46 A27 1 -0.21062 0.20969 0.20541 0.19887 -0.19380 RFO step: Lambda0=1.500087303D-02 Lambda=-2.57969592D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02784801 RMS(Int)= 0.00097041 Iteration 2 RMS(Cart)= 0.00076287 RMS(Int)= 0.00048454 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00048453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.13459 0.00000 0.05369 0.05360 2.57650 R2 2.07422 0.08723 0.00000 0.02554 0.02527 2.09949 R3 2.07432 0.00942 0.00000 0.00180 0.00180 2.07612 R4 2.33618 0.16729 0.00000 0.11257 0.11269 2.44887 R5 2.73911 -0.02760 0.00000 -0.06149 -0.06188 2.67723 R6 2.08865 -0.00043 0.00000 -0.00116 -0.00116 2.08749 R7 2.52290 0.12607 0.00000 0.05365 0.05329 2.57619 R8 2.08866 -0.00056 0.00000 -0.00142 -0.00142 2.08724 R9 2.07422 0.07285 0.00000 0.01174 0.01160 2.08582 R10 2.07432 0.00889 0.00000 0.00171 0.00171 2.07603 R11 2.43116 0.16727 0.00000 0.11690 0.11662 2.54779 R12 2.43507 0.09856 0.00000 0.06429 0.06495 2.50002 R13 2.61294 0.06012 0.00000 0.07560 0.07543 2.68837 R14 2.46651 0.12389 0.00000 0.09414 0.09446 2.56097 R15 2.07557 0.00010 0.00000 -0.00004 -0.00049 2.07507 R16 2.07555 0.07519 0.00000 0.01633 0.01689 2.09243 R17 2.50580 0.09054 0.00000 0.05375 0.05415 2.55994 R18 2.07557 0.07207 0.00000 0.00561 0.00574 2.08130 R19 2.07555 0.02371 0.00000 0.00973 0.00973 2.08528 A1 2.14914 0.01637 0.00000 0.00674 0.00575 2.15488 A2 2.12768 -0.01030 0.00000 -0.00762 -0.00790 2.11977 A3 1.40036 0.05642 0.00000 0.04136 0.04133 1.44170 A4 2.00637 -0.00607 0.00000 0.00089 0.00089 2.00726 A5 1.54444 -0.03464 0.00000 0.03076 0.03062 1.57506 A6 1.78273 -0.00496 0.00000 -0.02794 -0.02774 1.75499 A7 2.19323 -0.00149 0.00000 -0.00568 -0.00608 2.18715 A8 2.09125 0.00123 0.00000 -0.01334 -0.01320 2.07804 A9 1.99871 0.00025 0.00000 0.01902 0.01915 2.01786 A10 2.19323 -0.00118 0.00000 -0.00592 -0.00661 2.18662 A11 1.99872 0.00021 0.00000 0.01852 0.01881 2.01753 A12 2.09123 0.00097 0.00000 -0.01260 -0.01232 2.07892 A13 2.14913 0.01428 0.00000 0.00187 -0.00034 2.14879 A14 2.12768 -0.00891 0.00000 -0.00925 -0.00961 2.11806 A15 1.42658 0.05959 0.00000 0.04450 0.04436 1.47095 A16 2.00638 -0.00536 0.00000 0.00737 0.00754 2.01392 A17 1.55286 -0.03057 0.00000 0.04320 0.04332 1.59618 A18 1.74546 -0.00398 0.00000 -0.02659 -0.02653 1.71893 A19 1.57955 0.02893 0.00000 -0.03196 -0.03232 1.54723 A20 2.06550 0.01788 0.00000 -0.03270 -0.03245 2.03305 A21 1.57125 0.02942 0.00000 -0.04442 -0.04477 1.52648 A22 1.49824 0.00427 0.00000 0.05541 0.05538 1.55362 A23 1.95956 -0.01059 0.00000 -0.03478 -0.03440 1.92516 A24 1.99923 0.00187 0.00000 0.02692 0.02670 2.02593 A25 2.14196 0.01293 0.00000 -0.01856 -0.01944 2.12251 A26 2.14200 -0.01479 0.00000 -0.00836 -0.00786 2.13414 A27 1.62803 -0.00125 0.00000 -0.05425 -0.05378 1.57425 A28 1.88006 -0.01163 0.00000 -0.03016 -0.03034 1.84972 A29 1.53567 -0.00892 0.00000 0.05571 0.05588 1.59155 A30 1.27242 0.02296 0.00000 0.03585 0.03573 1.30815 A31 2.14196 -0.01201 0.00000 0.00638 0.00663 2.14859 A32 2.14200 0.00273 0.00000 -0.02323 -0.02374 2.11826 A33 1.99923 0.00928 0.00000 0.01686 0.01505 2.01429 A34 1.58786 0.00837 0.00000 -0.05368 -0.05357 1.53429 D1 0.00000 0.01440 0.00000 0.06101 0.06107 0.06107 D2 3.14159 0.00525 0.00000 0.04283 0.04296 -3.09863 D3 3.14159 -0.00651 0.00000 0.00422 0.00428 -3.13731 D4 0.00000 -0.01566 0.00000 -0.01396 -0.01382 -0.01382 D5 -1.42601 0.02257 0.00000 -0.00315 -0.00298 -1.42898 D6 1.71558 0.01342 0.00000 -0.02133 -0.02108 1.69451 D7 -1.18071 -0.03679 0.00000 -0.07173 -0.07162 -1.25233 D8 -1.90389 -0.01467 0.00000 -0.03306 -0.03368 -1.93757 D9 1.96088 -0.01721 0.00000 -0.01856 -0.01817 1.94271 D10 1.23770 0.00491 0.00000 0.02012 0.01976 1.25747 D11 0.16845 0.00507 0.00000 -0.00223 -0.00207 0.16637 D12 -0.55473 0.02719 0.00000 0.03645 0.03586 -0.51887 D13 1.96616 0.00947 0.00000 -0.00667 -0.00550 1.96066 D14 -0.19830 -0.00678 0.00000 -0.00052 -0.00082 -0.19912 D15 -2.20924 0.00761 0.00000 -0.00635 -0.00607 -2.21531 D16 0.00000 -0.00470 0.00000 -0.00451 -0.00429 -0.00429 D17 3.14159 -0.01113 0.00000 -0.02075 -0.02087 3.12072 D18 3.14159 0.00403 0.00000 0.01283 0.01326 -3.12833 D19 0.00000 -0.00241 0.00000 -0.00342 -0.00332 -0.00332 D20 0.00000 -0.02207 0.00000 -0.07796 -0.07779 -0.07779 D21 3.14159 0.01009 0.00000 0.00054 0.00020 -3.14140 D22 1.45409 -0.02221 0.00000 0.00411 0.00401 1.45810 D23 3.14159 -0.01532 0.00000 -0.06093 -0.06068 3.08092 D24 0.00000 0.01683 0.00000 0.01757 0.01731 0.01731 D25 -1.68750 -0.01546 0.00000 0.02114 0.02113 -1.66637 D26 1.21354 0.04730 0.00000 0.08757 0.08718 1.30072 D27 -1.92805 0.01720 0.00000 0.01407 0.01346 -1.91458 D28 -0.17285 -0.00194 0.00000 0.00550 0.00545 -0.16740 D29 -1.95336 -0.00758 0.00000 0.01206 0.01055 -1.94282 D30 0.20587 0.00559 0.00000 0.00064 0.00055 0.20642 D31 2.21602 -0.00582 0.00000 0.01452 0.01394 2.22996 D32 -0.19028 -0.01232 0.00000 -0.00462 -0.00480 -0.19508 D33 1.97009 -0.02862 0.00000 0.00434 0.00378 1.97387 D34 -1.95821 0.02725 0.00000 -0.01910 -0.01883 -1.97704 D35 0.20294 0.00926 0.00000 0.00261 0.00245 0.20538 D36 2.23572 0.01793 0.00000 -0.00646 -0.00523 2.23049 D37 0.16900 0.00581 0.00000 -0.00251 -0.00208 0.16692 D38 1.32276 0.00421 0.00000 0.03990 0.04062 1.36339 D39 -1.81883 0.01876 0.00000 0.00400 0.00385 -1.81498 D40 -0.00874 -0.01227 0.00000 -0.00388 -0.00403 -0.01278 D41 -1.74175 0.01233 0.00000 -0.05580 -0.05595 -1.79771 D42 1.39984 0.00911 0.00000 0.01630 0.01599 1.41583 D43 -1.40858 -0.00644 0.00000 -0.00020 -0.00013 -1.40872 D44 3.14159 0.01817 0.00000 -0.05212 -0.05205 3.08954 D45 0.00000 0.01494 0.00000 0.01999 0.01989 0.01989 D46 1.73301 -0.02217 0.00000 0.03862 0.03866 1.77167 D47 0.00000 0.00244 0.00000 -0.01330 -0.01326 -0.01326 D48 3.14159 -0.00079 0.00000 0.05880 0.05868 -3.08291 D49 -0.17284 -0.00200 0.00000 0.00535 0.00514 -0.16770 D50 1.74426 -0.02432 0.00000 0.00761 0.00818 1.75244 D51 -1.39733 -0.02134 0.00000 -0.05907 -0.05982 -1.45715 Item Value Threshold Converged? Maximum Force 0.167292 0.000450 NO RMS Force 0.041500 0.000300 NO Maximum Displacement 0.129089 0.001800 NO RMS Displacement 0.027867 0.001200 NO Predicted change in Energy=-8.805993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515912 1.535435 0.059662 2 6 0 -0.897653 0.226760 0.035573 3 6 0 -0.017371 -0.883291 0.038107 4 6 0 1.343679 -0.808935 0.060249 5 1 0 0.544612 1.864951 0.027545 6 1 0 -1.255008 2.348291 0.060018 7 1 0 -1.974839 -0.017971 0.029368 8 1 0 -0.501375 -1.876118 0.036918 9 1 0 1.896459 0.144943 0.006784 10 1 0 1.965727 -1.714449 0.060623 11 6 0 0.686839 1.422838 1.266301 12 1 0 1.062363 2.453425 1.214765 13 1 0 -0.412547 1.308064 1.331252 14 6 0 1.527837 0.361175 1.292842 15 1 0 1.180308 -0.679198 1.392241 16 1 0 2.623050 0.495578 1.282260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363428 0.000000 3 C 2.469665 1.416728 0.000000 4 C 2.992348 2.469179 1.363260 0.000000 5 H 1.111002 2.182628 2.805134 2.790922 0.000000 6 H 1.098635 2.151556 3.460542 4.089163 1.863681 7 H 2.131304 1.104654 2.140219 3.411618 3.145320 8 H 3.411659 2.139891 1.104520 2.131583 3.884556 9 H 2.784923 2.795458 2.172784 1.103769 2.187772 10 H 4.089043 3.459460 2.150350 1.098590 3.851333 11 C 1.707415 2.335789 2.706032 2.620461 1.322954 12 H 2.160538 3.192209 3.699193 3.472037 1.422623 13 H 1.295887 1.755941 2.574962 3.030093 1.710534 14 C 2.660174 2.735287 2.347493 1.709491 2.197509 15 H 3.091525 2.641823 1.819277 1.348230 2.956213 16 H 3.525498 3.744575 3.228161 2.198148 2.787364 6 7 8 9 10 6 H 0.000000 7 H 2.473519 0.000000 8 H 4.291169 2.371468 0.000000 9 H 3.845689 3.874790 3.136112 0.000000 10 H 5.184496 4.290346 2.472506 1.861461 0.000000 11 C 2.466242 3.269628 3.715689 2.163927 3.596080 12 H 2.591274 4.091157 4.751583 2.735695 4.418064 13 H 1.846035 2.427762 3.438343 2.904923 4.050466 14 C 3.634929 3.742841 3.271165 1.355206 2.453228 15 H 4.107465 3.499942 2.469327 1.763964 1.860600 16 H 4.468306 4.793126 4.115562 1.509211 2.609347 11 12 13 14 15 11 C 0.000000 12 H 1.098082 0.000000 13 H 1.107268 1.871037 0.000000 14 C 1.354662 2.144825 2.159436 0.000000 15 H 2.162852 3.139863 2.547571 1.101377 0.000000 16 H 2.146854 2.504689 3.142831 1.103480 1.863786 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 1.509026 -0.106485 0.379058 2 6 0 0.753745 -1.132765 -0.105952 3 6 0 -0.662130 -1.181550 -0.100066 4 6 0 -1.481436 -0.211376 0.395896 5 1 0 1.079493 0.784125 0.885655 6 1 0 2.606580 -0.133406 0.338436 7 1 0 1.259693 -2.003075 -0.560748 8 1 0 -1.110409 -2.083261 -0.553858 9 1 0 -1.106049 0.689028 0.912291 10 1 0 -2.574596 -0.316647 0.367292 11 6 0 0.623293 1.192329 -0.287145 12 1 0 1.171388 2.018634 0.184655 13 1 0 1.241455 0.414994 -0.776704 14 6 0 -0.730790 1.156124 -0.303269 15 1 0 -1.305405 0.364976 -0.810154 16 1 0 -1.332405 1.966968 0.141997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3982717 4.5262525 2.7166987 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 149.5223646902 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001901 -0.000157 -0.002113 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.490827532405 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0226 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 -0.038341147 0.021515053 -0.088315134 2 6 -0.027781686 -0.098248401 -0.057732993 3 6 -0.097033146 -0.002550079 -0.053505044 4 6 0.013745906 -0.035621853 -0.077744299 5 1 0.012518597 0.031519074 -0.120635430 6 1 -0.003140020 0.005309260 -0.001777260 7 1 0.000195031 0.000757333 -0.000586862 8 1 0.000889474 0.000031390 -0.000309861 9 1 0.032197819 0.005379623 -0.114080246 10 1 0.003914786 -0.004255263 -0.002125820 11 6 0.027839305 0.055489939 0.102612205 12 1 0.021803094 0.017303032 0.034285033 13 1 -0.019055085 0.001771376 0.135452249 14 6 0.059436779 0.003906691 0.091845061 15 1 -0.001756373 -0.016599458 0.123992731 16 1 0.014566665 0.014292282 0.028625670 ------------------------------------------------------------------- Cartesian Forces: Max 0.135452249 RMS 0.053436173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136914502 RMS 0.031796272 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 --- -0.02677 0.00526 0.01047 0.01336 0.01367 Eigenvalues --- 0.01566 0.01868 0.02302 0.02497 0.02961 Eigenvalues --- 0.03077 0.03907 0.04718 0.05135 0.05855 Eigenvalues --- 0.06131 0.06840 0.07571 0.07878 0.08867 Eigenvalues --- 0.09200 0.09765 0.10553 0.11118 0.12274 Eigenvalues --- 0.12361 0.17235 0.17788 0.22159 0.24513 Eigenvalues --- 0.28239 0.32511 0.33837 0.34809 0.36105 Eigenvalues --- 0.37196 0.37595 0.39819 0.42868 0.75495 Eigenvalues --- 0.76717 0.87986 Eigenvectors required to have negative eigenvalues: D41 D44 A29 A34 A21 1 -0.24199 -0.23486 0.22688 -0.22114 -0.21845 D20 A17 D46 D48 A27 1 -0.21556 0.21492 0.20973 0.20384 -0.19866 RFO step: Lambda0=2.880285601D-03 Lambda=-1.96460958D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.02789667 RMS(Int)= 0.00077018 Iteration 2 RMS(Cart)= 0.00064950 RMS(Int)= 0.00028963 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00028963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57650 0.09083 0.00000 0.02918 0.02906 2.60557 R2 2.09949 0.06024 0.00000 0.01365 0.01370 2.11319 R3 2.07612 0.00604 0.00000 0.00040 0.00040 2.07652 R4 2.44887 0.13675 0.00000 0.14192 0.14192 2.59079 R5 2.67723 -0.02008 0.00000 -0.03257 -0.03300 2.64423 R6 2.08749 -0.00035 0.00000 -0.00092 -0.00092 2.08657 R7 2.57619 0.08529 0.00000 0.02998 0.02960 2.60579 R8 2.08724 -0.00042 0.00000 -0.00106 -0.00106 2.08618 R9 2.08582 0.04855 0.00000 0.00134 0.00126 2.08709 R10 2.07603 0.00572 0.00000 0.00055 0.00055 2.07658 R11 2.54779 0.13691 0.00000 0.14392 0.14378 2.69157 R12 2.50002 0.08291 0.00000 0.09534 0.09573 2.59575 R13 2.68837 0.05299 0.00000 0.08199 0.08222 2.77059 R14 2.56097 0.10472 0.00000 0.12502 0.12524 2.68621 R15 2.07507 -0.00008 0.00000 0.00083 0.00020 2.07528 R16 2.09243 0.05107 0.00000 0.00379 0.00408 2.09651 R17 2.55994 0.06387 0.00000 0.03403 0.03446 2.59440 R18 2.08130 0.04829 0.00000 -0.00254 -0.00247 2.07883 R19 2.08528 0.01592 0.00000 0.00449 0.00449 2.08976 A1 2.15488 0.01243 0.00000 0.00590 0.00577 2.16065 A2 2.11977 -0.00815 0.00000 -0.00665 -0.00687 2.11291 A3 1.44170 0.04297 0.00000 0.03874 0.03862 1.48032 A4 2.00726 -0.00503 0.00000 -0.00087 -0.00104 2.00622 A5 1.57506 -0.02559 0.00000 0.00882 0.00871 1.58378 A6 1.75499 -0.00426 0.00000 -0.01951 -0.01930 1.73569 A7 2.18715 -0.00143 0.00000 -0.00518 -0.00551 2.18164 A8 2.07804 -0.00004 0.00000 -0.00794 -0.00780 2.07024 A9 2.01786 0.00136 0.00000 0.01292 0.01304 2.03090 A10 2.18662 -0.00149 0.00000 -0.00488 -0.00548 2.18114 A11 2.01753 0.00143 0.00000 0.01245 0.01272 2.03025 A12 2.07892 -0.00001 0.00000 -0.00772 -0.00745 2.07147 A13 2.14879 0.00929 0.00000 0.00053 -0.00059 2.14820 A14 2.11806 -0.00703 0.00000 -0.00792 -0.00810 2.10996 A15 1.47095 0.04513 0.00000 0.03980 0.03973 1.51067 A16 2.01392 -0.00388 0.00000 0.00395 0.00403 2.01796 A17 1.59618 -0.02119 0.00000 0.02265 0.02267 1.61885 A18 1.71893 -0.00349 0.00000 -0.01879 -0.01872 1.70021 A19 1.54723 0.02078 0.00000 -0.01254 -0.01260 1.53463 A20 2.03305 0.01174 0.00000 -0.01910 -0.01885 2.01420 A21 1.52648 0.02016 0.00000 -0.02376 -0.02383 1.50265 A22 1.55362 0.00433 0.00000 0.03447 0.03432 1.58794 A23 1.92516 -0.00920 0.00000 -0.02611 -0.02571 1.89945 A24 2.02593 0.00165 0.00000 0.01425 0.01421 2.04015 A25 2.12251 0.00832 0.00000 -0.01136 -0.01195 2.11056 A26 2.13414 -0.00963 0.00000 -0.00343 -0.00293 2.13121 A27 1.57425 -0.00157 0.00000 -0.03139 -0.03114 1.54311 A28 1.84972 -0.00990 0.00000 -0.02566 -0.02547 1.82425 A29 1.59155 -0.00524 0.00000 0.03327 0.03325 1.62480 A30 1.30815 0.01883 0.00000 0.02933 0.02915 1.33730 A31 2.14859 -0.00790 0.00000 0.00323 0.00356 2.15215 A32 2.11826 0.00107 0.00000 -0.01463 -0.01487 2.10339 A33 2.01429 0.00683 0.00000 0.00897 0.00816 2.02244 A34 1.53429 0.00518 0.00000 -0.03137 -0.03128 1.50301 D1 0.06107 0.01263 0.00000 0.03967 0.03973 0.10080 D2 -3.09863 0.00504 0.00000 0.02613 0.02622 -3.07241 D3 -3.13731 -0.00413 0.00000 0.00332 0.00337 -3.13394 D4 -0.01382 -0.01173 0.00000 -0.01022 -0.01015 -0.02397 D5 -1.42898 0.01700 0.00000 0.00396 0.00404 -1.42494 D6 1.69451 0.00941 0.00000 -0.00958 -0.00947 1.68503 D7 -1.25233 -0.03018 0.00000 -0.05431 -0.05409 -1.30642 D8 -1.93757 -0.01132 0.00000 -0.01904 -0.01960 -1.95718 D9 1.94271 -0.01426 0.00000 -0.01990 -0.01954 1.92317 D10 1.25747 0.00460 0.00000 0.01537 0.01494 1.27241 D11 0.16637 0.00319 0.00000 -0.00241 -0.00220 0.16417 D12 -0.51887 0.02205 0.00000 0.03287 0.03228 -0.48659 D13 1.96066 0.00729 0.00000 -0.00290 -0.00232 1.95834 D14 -0.19912 -0.00570 0.00000 -0.00436 -0.00458 -0.20370 D15 -2.21531 0.00517 0.00000 -0.00348 -0.00345 -2.21876 D16 -0.00429 -0.00382 0.00000 -0.00475 -0.00463 -0.00892 D17 3.12072 -0.00922 0.00000 -0.01587 -0.01593 3.10479 D18 -3.12833 0.00355 0.00000 0.00856 0.00879 -3.11954 D19 -0.00332 -0.00185 0.00000 -0.00256 -0.00250 -0.00583 D20 -0.07779 -0.01911 0.00000 -0.05363 -0.05356 -0.13135 D21 -3.14140 0.00722 0.00000 0.00179 0.00157 -3.13983 D22 1.45810 -0.01608 0.00000 -0.00040 -0.00044 1.45766 D23 3.08092 -0.01355 0.00000 -0.04233 -0.04219 3.03873 D24 0.01731 0.01278 0.00000 0.01310 0.01294 0.03025 D25 -1.66637 -0.01052 0.00000 0.01090 0.01093 -1.65545 D26 1.30072 0.03925 0.00000 0.06878 0.06851 1.36923 D27 -1.91458 0.01419 0.00000 0.01591 0.01556 -1.89902 D28 -0.16740 -0.00043 0.00000 0.00647 0.00631 -0.16109 D29 -1.94282 -0.00556 0.00000 0.00569 0.00490 -1.93792 D30 0.20642 0.00438 0.00000 0.00249 0.00235 0.20877 D31 2.22996 -0.00369 0.00000 0.00864 0.00833 2.23830 D32 -0.19508 -0.00997 0.00000 -0.00814 -0.00830 -0.20337 D33 1.97387 -0.02072 0.00000 -0.00289 -0.00296 1.97092 D34 -1.97704 0.01953 0.00000 -0.00569 -0.00581 -1.98285 D35 0.20538 0.00698 0.00000 0.00408 0.00387 0.20926 D36 2.23049 0.01357 0.00000 0.00062 0.00117 2.23167 D37 0.16692 0.00401 0.00000 -0.00180 -0.00147 0.16545 D38 1.36339 0.00378 0.00000 0.02382 0.02390 1.38728 D39 -1.81498 0.01466 0.00000 0.00719 0.00697 -1.80802 D40 -0.01278 -0.00955 0.00000 -0.00598 -0.00608 -0.01886 D41 -1.79771 0.00776 0.00000 -0.03094 -0.03115 -1.82885 D42 1.41583 0.00735 0.00000 0.01117 0.01101 1.42684 D43 -1.40872 -0.00430 0.00000 0.00077 0.00084 -1.40787 D44 3.08954 0.01301 0.00000 -0.02420 -0.02423 3.06531 D45 0.01989 0.01260 0.00000 0.01792 0.01793 0.03782 D46 1.77167 -0.01561 0.00000 0.01775 0.01789 1.78956 D47 -0.01326 0.00170 0.00000 -0.00721 -0.00717 -0.02044 D48 -3.08291 0.00129 0.00000 0.03491 0.03498 -3.04793 D49 -0.16770 -0.00063 0.00000 0.00613 0.00592 -0.16178 D50 1.75244 -0.01846 0.00000 -0.00104 -0.00076 1.75168 D51 -1.45715 -0.01824 0.00000 -0.04174 -0.04199 -1.49914 Item Value Threshold Converged? Maximum Force 0.136915 0.000450 NO RMS Force 0.031796 0.000300 NO Maximum Displacement 0.131883 0.001800 NO RMS Displacement 0.028053 0.001200 NO Predicted change in Energy=-7.594370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517457 1.526892 0.049252 2 6 0 -0.910456 0.205843 0.010604 3 6 0 -0.041106 -0.890582 0.015666 4 6 0 1.334917 -0.808005 0.049977 5 1 0 0.548497 1.860565 -0.004533 6 1 0 -1.257837 2.338867 0.049707 7 1 0 -1.990272 -0.024650 0.003109 8 1 0 -0.512274 -1.888941 0.017481 9 1 0 1.884175 0.145524 -0.044262 10 1 0 1.954744 -1.715391 0.050104 11 6 0 0.693801 1.439367 1.294808 12 1 0 1.081195 2.464286 1.220740 13 1 0 -0.404588 1.324497 1.400513 14 6 0 1.545774 0.363078 1.319101 15 1 0 1.205864 -0.673352 1.462030 16 1 0 2.641189 0.513500 1.300210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378808 0.000000 3 C 2.464187 1.399265 0.000000 4 C 2.980442 2.463968 1.378925 0.000000 5 H 1.118253 2.206101 2.813690 2.782570 0.000000 6 H 1.098847 2.161479 3.451221 4.077398 1.869373 7 H 2.139765 1.104168 2.132896 3.416537 3.162190 8 H 3.415984 2.132303 1.103959 2.140466 3.896732 9 H 2.772140 2.795821 2.187193 1.104438 2.174162 10 H 4.077276 3.449938 2.159841 1.098879 3.842913 11 C 1.739602 2.396748 2.757708 2.647889 1.373611 12 H 2.192437 3.245253 3.737232 3.484674 1.466131 13 H 1.370988 1.854491 2.637516 3.065516 1.780420 14 C 2.687732 2.787464 2.405991 1.739704 2.233615 15 H 3.131589 2.712643 1.922001 1.424317 3.000612 16 H 3.545265 3.791031 3.288799 2.239599 2.810035 6 7 8 9 10 6 H 0.000000 7 H 2.474842 0.000000 8 H 4.293164 2.379131 0.000000 9 H 3.832991 3.878472 3.144175 0.000000 10 H 5.172783 4.292315 2.473330 1.864643 0.000000 11 C 2.483599 3.319048 3.763485 2.210006 3.618255 12 H 2.618801 4.136585 4.789318 2.760736 4.427548 13 H 1.892526 2.507454 3.500080 2.952252 4.078109 14 C 3.657230 3.792861 3.316831 1.421479 2.469341 15 H 4.139799 3.572751 2.552720 1.843795 1.907931 16 H 4.483093 4.839680 4.166707 1.586216 2.646116 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.109427 1.881220 0.000000 14 C 1.372897 2.154202 2.175975 0.000000 15 H 2.180311 3.149371 2.566854 1.100071 0.000000 16 H 2.156288 2.499092 3.153496 1.105856 1.869481 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 1.505133 -0.102530 0.382590 2 6 0 0.759272 -1.151678 -0.111468 3 6 0 -0.638576 -1.214508 -0.107545 4 6 0 -1.472066 -0.240379 0.400197 5 1 0 1.066341 0.771639 0.924604 6 1 0 2.603044 -0.117865 0.339896 7 1 0 1.287063 -2.003669 -0.574861 8 1 0 -1.089783 -2.107910 -0.573344 9 1 0 -1.103166 0.634920 0.963710 10 1 0 -2.563974 -0.360166 0.369794 11 6 0 0.616696 1.234300 -0.288068 12 1 0 1.144534 2.053760 0.217788 13 1 0 1.241233 0.490875 -0.824819 14 6 0 -0.755090 1.180798 -0.301779 15 1 0 -1.324435 0.418470 -0.853918 16 1 0 -1.353078 1.983928 0.167592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1574827 4.5245804 2.6673599 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 148.4831867615 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005081 -0.000349 -0.005633 Ang= -0.87 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) = 0.413647862051 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0191 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 -0.024267674 0.006990901 -0.069352879 2 6 -0.020089677 -0.062160793 -0.045355094 3 6 -0.062541272 -0.004396071 -0.041839796 4 6 0.003447158 -0.019338473 -0.059122506 5 1 0.003016664 0.021663741 -0.107838168 6 1 -0.001806032 0.003359854 -0.000217069 7 1 -0.000002467 0.001182438 -0.000451774 8 1 0.001215202 -0.000288694 -0.000180130 9 1 0.022630056 0.001113971 -0.099800264 10 1 0.002505720 -0.002572432 -0.000451371 11 6 0.017087173 0.034995249 0.081554103 12 1 0.018492682 0.014674438 0.031209203 13 1 -0.010152169 0.003567580 0.113639445 14 6 0.041224814 0.000453659 0.069862285 15 1 0.000306552 -0.010185197 0.105021212 16 1 0.008933269 0.010939827 0.023322804 ------------------------------------------------------------------- Cartesian Forces: Max 0.113639445 RMS 0.042114091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111224801 RMS 0.024261270 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 --- -0.02671 0.00525 0.01046 0.01353 0.01369 Eigenvalues --- 0.01569 0.01869 0.02298 0.02511 0.02961 Eigenvalues --- 0.03063 0.03992 0.04785 0.05154 0.05836 Eigenvalues --- 0.06116 0.06835 0.07502 0.07860 0.08229 Eigenvalues --- 0.09176 0.09768 0.10628 0.11025 0.12266 Eigenvalues --- 0.12359 0.17155 0.17710 0.22057 0.24401 Eigenvalues --- 0.28190 0.32170 0.33707 0.34714 0.36095 Eigenvalues --- 0.37196 0.37561 0.39813 0.42450 0.75422 Eigenvalues --- 0.76363 0.85815 Eigenvectors required to have negative eigenvalues: D41 D44 A29 A34 A21 1 -0.24842 -0.23666 0.23254 -0.22587 -0.22103 D46 A17 D20 D48 A27 1 0.22071 0.21479 -0.21382 0.20696 -0.20347 RFO step: Lambda0=6.135089811D-06 Lambda=-1.55591545D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02761032 RMS(Int)= 0.00069942 Iteration 2 RMS(Cart)= 0.00066591 RMS(Int)= 0.00018759 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60557 0.05877 0.00000 0.00365 0.00356 2.60913 R2 2.11319 0.03956 0.00000 0.00396 0.00423 2.11742 R3 2.07652 0.00370 0.00000 -0.00048 -0.00048 2.07604 R4 2.59079 0.11122 0.00000 0.15502 0.15498 2.74577 R5 2.64423 -0.01210 0.00000 0.00095 0.00064 2.64487 R6 2.08657 -0.00024 0.00000 -0.00067 -0.00067 2.08590 R7 2.60579 0.05531 0.00000 0.00475 0.00447 2.61026 R8 2.08618 -0.00026 0.00000 -0.00067 -0.00067 2.08551 R9 2.08709 0.03122 0.00000 -0.00229 -0.00234 2.08475 R10 2.07658 0.00354 0.00000 -0.00026 -0.00026 2.07632 R11 2.69157 0.11070 0.00000 0.15197 0.15197 2.84354 R12 2.59575 0.06954 0.00000 0.11499 0.11508 2.71083 R13 2.77059 0.04613 0.00000 0.08267 0.08314 2.85373 R14 2.68621 0.08727 0.00000 0.13723 0.13732 2.82353 R15 2.07528 -0.00033 0.00000 0.00098 0.00034 2.07561 R16 2.09651 0.03285 0.00000 -0.00457 -0.00456 2.09195 R17 2.59440 0.04206 0.00000 0.00880 0.00911 2.60351 R18 2.07883 0.03150 0.00000 -0.00292 -0.00289 2.07594 R19 2.08976 0.00994 0.00000 -0.00037 -0.00037 2.08940 A1 2.16065 0.00956 0.00000 0.00586 0.00620 2.16685 A2 2.11291 -0.00632 0.00000 -0.00441 -0.00456 2.10835 A3 1.48032 0.03216 0.00000 0.03283 0.03268 1.51300 A4 2.00622 -0.00419 0.00000 -0.00241 -0.00267 2.00356 A5 1.58378 -0.01824 0.00000 -0.01358 -0.01355 1.57023 A6 1.73569 -0.00385 0.00000 -0.00975 -0.00965 1.72604 A7 2.18164 -0.00185 0.00000 -0.00313 -0.00332 2.17832 A8 2.07024 -0.00032 0.00000 -0.00127 -0.00119 2.06905 A9 2.03090 0.00201 0.00000 0.00418 0.00426 2.03516 A10 2.18114 -0.00218 0.00000 -0.00265 -0.00305 2.17809 A11 2.03025 0.00218 0.00000 0.00387 0.00406 2.03431 A12 2.07147 -0.00010 0.00000 -0.00135 -0.00116 2.07031 A13 2.14820 0.00598 0.00000 0.00118 0.00094 2.14914 A14 2.10996 -0.00540 0.00000 -0.00420 -0.00424 2.10572 A15 1.51067 0.03360 0.00000 0.03218 0.03217 1.54285 A16 2.01796 -0.00281 0.00000 0.00019 0.00019 2.01815 A17 1.61885 -0.01369 0.00000 -0.00179 -0.00183 1.61702 A18 1.70021 -0.00341 0.00000 -0.00970 -0.00970 1.69052 A19 1.53463 0.01476 0.00000 0.00982 0.00987 1.54450 A20 2.01420 0.00726 0.00000 -0.00369 -0.00332 2.01088 A21 1.50265 0.01310 0.00000 0.00170 0.00178 1.50443 A22 1.58794 0.00421 0.00000 0.00867 0.00854 1.59648 A23 1.89945 -0.00775 0.00000 -0.01517 -0.01486 1.88459 A24 2.04015 0.00100 0.00000 0.00001 -0.00004 2.04011 A25 2.11056 0.00482 0.00000 -0.00136 -0.00164 2.10892 A26 2.13121 -0.00547 0.00000 0.00166 0.00197 2.13318 A27 1.54311 -0.00226 0.00000 -0.00587 -0.00586 1.53725 A28 1.82425 -0.00821 0.00000 -0.01569 -0.01546 1.80879 A29 1.62480 -0.00231 0.00000 0.00567 0.00556 1.63037 A30 1.33730 0.01458 0.00000 0.01860 0.01848 1.35578 A31 2.15215 -0.00487 0.00000 -0.00034 -0.00020 2.15194 A32 2.10339 -0.00001 0.00000 -0.00267 -0.00277 2.10062 A33 2.02244 0.00472 0.00000 0.00227 0.00219 2.02463 A34 1.50301 0.00226 0.00000 -0.00498 -0.00491 1.49810 D1 0.10080 0.01103 0.00000 0.01615 0.01626 0.11706 D2 -3.07241 0.00475 0.00000 0.00735 0.00743 -3.06498 D3 -3.13394 -0.00214 0.00000 0.00294 0.00302 -3.13092 D4 -0.02397 -0.00842 0.00000 -0.00586 -0.00581 -0.02978 D5 -1.42494 0.01257 0.00000 0.01115 0.01115 -1.41379 D6 1.68503 0.00629 0.00000 0.00235 0.00232 1.68736 D7 -1.30642 -0.02409 0.00000 -0.03253 -0.03221 -1.33863 D8 -1.95718 -0.00864 0.00000 -0.00486 -0.00525 -1.96243 D9 1.92317 -0.01149 0.00000 -0.01992 -0.01956 1.90361 D10 1.27241 0.00395 0.00000 0.00774 0.00740 1.27981 D11 0.16417 0.00189 0.00000 -0.00242 -0.00224 0.16192 D12 -0.48659 0.01733 0.00000 0.02525 0.02472 -0.46188 D13 1.95834 0.00522 0.00000 -0.00092 -0.00082 1.95752 D14 -0.20370 -0.00477 0.00000 -0.00670 -0.00681 -0.21051 D15 -2.21876 0.00333 0.00000 -0.00074 -0.00084 -2.21960 D16 -0.00892 -0.00301 0.00000 -0.00428 -0.00426 -0.01318 D17 3.10479 -0.00754 0.00000 -0.01021 -0.01026 3.09453 D18 -3.11954 0.00318 0.00000 0.00442 0.00451 -3.11503 D19 -0.00583 -0.00135 0.00000 -0.00150 -0.00149 -0.00732 D20 -0.13135 -0.01642 0.00000 -0.02500 -0.02505 -0.15640 D21 -3.13983 0.00478 0.00000 0.00155 0.00143 -3.13840 D22 1.45766 -0.01120 0.00000 -0.00626 -0.00630 1.45136 D23 3.03873 -0.01182 0.00000 -0.01902 -0.01901 3.01972 D24 0.03025 0.00938 0.00000 0.00753 0.00746 0.03771 D25 -1.65545 -0.00661 0.00000 -0.00029 -0.00026 -1.65571 D26 1.36923 0.03174 0.00000 0.04326 0.04306 1.41229 D27 -1.89902 0.01134 0.00000 0.01768 0.01749 -1.88153 D28 -0.16109 0.00040 0.00000 0.00599 0.00580 -0.15529 D29 -1.93792 -0.00385 0.00000 0.00157 0.00142 -1.93650 D30 0.20877 0.00330 0.00000 0.00341 0.00328 0.21205 D31 2.23830 -0.00227 0.00000 0.00215 0.00207 2.24037 D32 -0.20337 -0.00803 0.00000 -0.00985 -0.00991 -0.21329 D33 1.97092 -0.01417 0.00000 -0.00823 -0.00800 1.96292 D34 -1.98285 0.01317 0.00000 0.00683 0.00650 -1.97636 D35 0.20926 0.00510 0.00000 0.00454 0.00438 0.21363 D36 2.23167 0.00971 0.00000 0.00450 0.00449 2.23616 D37 0.16545 0.00256 0.00000 -0.00162 -0.00145 0.16400 D38 1.38728 0.00306 0.00000 0.00388 0.00367 1.39096 D39 -1.80802 0.01064 0.00000 0.01036 0.01015 -1.79786 D40 -0.01886 -0.00702 0.00000 -0.00611 -0.00615 -0.02501 D41 -1.82885 0.00406 0.00000 -0.00156 -0.00174 -1.83059 D42 1.42684 0.00551 0.00000 0.00645 0.00635 1.43319 D43 -1.40787 -0.00226 0.00000 0.00159 0.00172 -1.40615 D44 3.06531 0.00882 0.00000 0.00613 0.00614 3.07146 D45 0.03782 0.01027 0.00000 0.01415 0.01423 0.05205 D46 1.78956 -0.01001 0.00000 -0.00520 -0.00506 1.78450 D47 -0.02044 0.00107 0.00000 -0.00065 -0.00064 -0.02108 D48 -3.04793 0.00252 0.00000 0.00736 0.00745 -3.04049 D49 -0.16178 0.00023 0.00000 0.00583 0.00564 -0.15614 D50 1.75168 -0.01295 0.00000 -0.00953 -0.00946 1.74221 D51 -1.49914 -0.01460 0.00000 -0.01750 -0.01752 -1.51666 Item Value Threshold Converged? Maximum Force 0.111225 0.000450 NO RMS Force 0.024261 0.000300 NO Maximum Displacement 0.121895 0.001800 NO RMS Displacement 0.027884 0.001200 NO Predicted change in Energy=-6.039674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525480 1.517773 0.029785 2 6 0 -0.923688 0.196474 -0.013995 3 6 0 -0.054576 -0.900557 -0.006585 4 6 0 1.323510 -0.814167 0.030632 5 1 0 0.541039 1.855702 -0.032229 6 1 0 -1.266458 2.328855 0.030794 7 1 0 -2.004230 -0.028916 -0.019152 8 1 0 -0.521954 -1.900282 0.000712 9 1 0 1.871531 0.136191 -0.085748 10 1 0 1.941847 -1.722404 0.031106 11 6 0 0.708629 1.452468 1.334202 12 1 0 1.093829 2.475674 1.228940 13 1 0 -0.384873 1.340141 1.465017 14 6 0 1.565842 0.374153 1.357304 15 1 0 1.231277 -0.658763 1.524478 16 1 0 2.659922 0.529157 1.319245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380694 0.000000 3 C 2.464020 1.399603 0.000000 4 C 2.976022 2.464404 1.381293 0.000000 5 H 1.120492 2.213322 2.819996 2.782879 0.000000 6 H 1.098592 2.160219 3.449516 4.072655 1.869462 7 H 2.140407 1.103811 2.135666 3.419496 3.167073 8 H 3.418180 2.134945 1.103606 2.141560 3.903646 9 H 2.769075 2.796789 2.188835 1.103201 2.174808 10 H 4.072647 3.448974 2.159296 1.098743 3.843061 11 C 1.796884 2.461628 2.813702 2.686076 1.434509 12 H 2.231077 3.287859 3.774161 3.508811 1.510128 13 H 1.453001 1.945706 2.701007 3.101141 1.834355 14 C 2.728332 2.847769 2.472010 1.797468 2.275084 15 H 3.171373 2.782482 2.013960 1.504737 3.036824 16 H 3.575871 3.838029 3.342216 2.291515 2.841808 6 7 8 9 10 6 H 0.000000 7 H 2.471009 0.000000 8 H 4.294274 2.387373 0.000000 9 H 3.829925 3.879848 3.143798 0.000000 10 H 5.167777 4.294410 2.470401 1.863592 0.000000 11 C 2.523469 3.374266 3.812278 2.258580 3.646738 12 H 2.651049 4.174766 4.823722 2.793995 4.447225 13 H 1.952368 2.588318 3.558556 2.990941 4.104743 14 C 3.688144 3.847403 3.372283 1.494146 2.509131 15 H 4.170807 3.639782 2.633829 1.906490 1.966317 16 H 4.507270 4.884370 4.214860 1.658309 2.691554 11 12 13 14 15 11 C 0.000000 12 H 1.098367 0.000000 13 H 1.107013 1.879289 0.000000 14 C 1.377719 2.157699 2.179455 0.000000 15 H 2.183268 3.151338 2.571205 1.098543 0.000000 16 H 2.158766 2.499947 3.154319 1.105661 1.869304 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 1.506881 -0.096023 0.389841 2 6 0 0.786353 -1.156797 -0.121936 3 6 0 -0.610205 -1.249051 -0.119934 4 6 0 -1.462198 -0.298421 0.407685 5 1 0 1.053451 0.756342 0.958504 6 1 0 2.604506 -0.087570 0.344558 7 1 0 1.335737 -1.984083 -0.603780 8 1 0 -1.046660 -2.138115 -0.606777 9 1 0 -1.111919 0.559624 1.006112 10 1 0 -2.550994 -0.442272 0.375047 11 6 0 0.588037 1.291165 -0.288561 12 1 0 1.100396 2.093800 0.258867 13 1 0 1.225176 0.589136 -0.860125 14 6 0 -0.787252 1.210082 -0.299249 15 1 0 -1.342885 0.464286 -0.883933 16 1 0 -1.396507 1.983118 0.204448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9094947 4.5026823 2.6072772 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 147.3986616206 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.007568 -0.000549 -0.010797 Ang= -1.51 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) = 0.352216445945 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0163 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 -0.021183591 -0.002378073 -0.060753894 2 6 -0.013049227 -0.037972778 -0.035308489 3 6 -0.038445117 -0.003802736 -0.032323939 4 6 -0.005876845 -0.015925958 -0.051176233 5 1 -0.003666510 0.014103254 -0.092928240 6 1 -0.001119981 0.002303497 0.001007360 7 1 0.000059272 0.001026567 -0.000272724 8 1 0.001064625 -0.000195005 0.000032184 9 1 0.015766092 -0.001341131 -0.083125191 10 1 0.001755934 -0.001609531 0.000862344 11 6 0.019077733 0.018219385 0.070406924 12 1 0.015745007 0.012534526 0.027406329 13 1 -0.004506274 0.004605306 0.093392449 14 6 0.026597367 0.008131648 0.059010426 15 1 0.002056996 -0.005861678 0.085814418 16 1 0.005724517 0.008162706 0.017956277 ------------------------------------------------------------------- Cartesian Forces: Max 0.093392449 RMS 0.034195044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092495014 RMS 0.019149484 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 --- -0.03134 0.00524 0.01046 0.01359 0.01382 Eigenvalues --- 0.01570 0.01868 0.02292 0.02505 0.02958 Eigenvalues --- 0.03063 0.04066 0.04743 0.05237 0.05841 Eigenvalues --- 0.06134 0.06845 0.07477 0.07861 0.07970 Eigenvalues --- 0.09259 0.09691 0.10679 0.10985 0.12191 Eigenvalues --- 0.12265 0.17113 0.17644 0.21935 0.24297 Eigenvalues --- 0.28058 0.31143 0.33466 0.34561 0.36077 Eigenvalues --- 0.37197 0.37524 0.39792 0.41406 0.75294 Eigenvalues --- 0.75845 0.85330 Eigenvectors required to have negative eigenvalues: D41 D44 A29 A34 A21 1 -0.24551 -0.23323 0.22820 -0.22130 -0.22058 D46 A17 D48 A22 A27 1 0.21837 0.21414 0.20232 0.19893 -0.19867 RFO step: Lambda0=1.615110767D-02 Lambda=-1.27274126D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02608053 RMS(Int)= 0.00092562 Iteration 2 RMS(Cart)= 0.00082628 RMS(Int)= 0.00047841 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00047841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60913 0.03611 0.00000 0.02864 0.02857 2.63770 R2 2.11742 0.02805 0.00000 -0.00063 -0.00088 2.11654 R3 2.07604 0.00246 0.00000 0.00006 0.00006 2.07610 R4 2.74577 0.09250 0.00000 0.12326 0.12321 2.86899 R5 2.64487 -0.00796 0.00000 -0.03733 -0.03765 2.60722 R6 2.08590 -0.00027 0.00000 -0.00094 -0.00094 2.08496 R7 2.61026 0.03345 0.00000 0.03088 0.03060 2.64086 R8 2.08551 -0.00027 0.00000 -0.00127 -0.00127 2.08424 R9 2.08475 0.02252 0.00000 -0.00353 -0.00360 2.08114 R10 2.07632 0.00232 0.00000 0.00044 0.00044 2.07676 R11 2.84354 0.09118 0.00000 0.11627 0.11582 2.95936 R12 2.71083 0.05952 0.00000 0.07358 0.07435 2.78518 R13 2.85373 0.04071 0.00000 0.07299 0.07270 2.92643 R14 2.82353 0.07341 0.00000 0.09712 0.09760 2.92112 R15 2.07561 -0.00087 0.00000 -0.00051 -0.00089 2.07472 R16 2.09195 0.02318 0.00000 -0.00329 -0.00279 2.08917 R17 2.60351 0.02301 0.00000 0.03376 0.03408 2.63759 R18 2.07594 0.02282 0.00000 -0.00808 -0.00798 2.06796 R19 2.08940 0.00619 0.00000 0.00272 0.00272 2.09212 A1 2.16685 0.00709 0.00000 0.00379 0.00280 2.16965 A2 2.10835 -0.00462 0.00000 -0.00672 -0.00689 2.10145 A3 1.51300 0.02477 0.00000 0.03230 0.03240 1.54540 A4 2.00356 -0.00326 0.00000 -0.00142 -0.00134 2.00222 A5 1.57023 -0.01440 0.00000 0.03624 0.03594 1.60617 A6 1.72604 -0.00326 0.00000 -0.02782 -0.02761 1.69843 A7 2.17832 -0.00132 0.00000 -0.01121 -0.01170 2.16661 A8 2.06905 -0.00042 0.00000 -0.00912 -0.00892 2.06012 A9 2.03516 0.00156 0.00000 0.01974 0.01990 2.05506 A10 2.17809 -0.00192 0.00000 -0.01273 -0.01344 2.16465 A11 2.03431 0.00187 0.00000 0.02014 0.02044 2.05475 A12 2.07031 -0.00006 0.00000 -0.00789 -0.00760 2.06271 A13 2.14914 0.00364 0.00000 -0.00445 -0.00657 2.14257 A14 2.10572 -0.00379 0.00000 -0.00948 -0.00984 2.09588 A15 1.54285 0.02592 0.00000 0.03397 0.03404 1.57688 A16 2.01815 -0.00187 0.00000 0.00416 0.00429 2.02244 A17 1.61702 -0.01060 0.00000 0.05583 0.05587 1.67289 A18 1.69052 -0.00304 0.00000 -0.02824 -0.02828 1.66224 A19 1.54450 0.01215 0.00000 -0.03828 -0.03854 1.50596 A20 2.01088 0.00557 0.00000 -0.03796 -0.03773 1.97315 A21 1.50443 0.01029 0.00000 -0.05792 -0.05818 1.44625 A22 1.59648 0.00262 0.00000 0.06198 0.06195 1.65843 A23 1.88459 -0.00615 0.00000 -0.03013 -0.02976 1.85483 A24 2.04011 0.00018 0.00000 0.02153 0.02129 2.06139 A25 2.10892 0.00313 0.00000 -0.02345 -0.02438 2.08454 A26 2.13318 -0.00305 0.00000 -0.00005 0.00010 2.13328 A27 1.53725 -0.00151 0.00000 -0.06076 -0.06024 1.47701 A28 1.80879 -0.00632 0.00000 -0.02684 -0.02712 1.78167 A29 1.63037 -0.00211 0.00000 0.06777 0.06782 1.69818 A30 1.35578 0.01128 0.00000 0.02247 0.02231 1.37809 A31 2.15194 -0.00328 0.00000 0.00952 0.00939 2.16133 A32 2.10062 -0.00014 0.00000 -0.02467 -0.02521 2.07540 A33 2.02463 0.00329 0.00000 0.00755 0.00576 2.03039 A34 1.49810 0.00205 0.00000 -0.06524 -0.06504 1.43306 D1 0.11706 0.00881 0.00000 0.06179 0.06172 0.17878 D2 -3.06498 0.00355 0.00000 0.04406 0.04421 -3.02078 D3 -3.13092 -0.00081 0.00000 0.00962 0.00950 -3.12142 D4 -0.02978 -0.00606 0.00000 -0.00810 -0.00801 -0.03779 D5 -1.41379 0.00998 0.00000 -0.00379 -0.00372 -1.41751 D6 1.68736 0.00472 0.00000 -0.02152 -0.02124 1.66612 D7 -1.33863 -0.01869 0.00000 -0.06489 -0.06488 -1.40351 D8 -1.96243 -0.00625 0.00000 -0.03128 -0.03194 -1.99437 D9 1.90361 -0.00948 0.00000 -0.01522 -0.01500 1.88861 D10 1.27981 0.00297 0.00000 0.01839 0.01794 1.29775 D11 0.16192 0.00113 0.00000 -0.00136 -0.00125 0.16067 D12 -0.46188 0.01357 0.00000 0.03225 0.03168 -0.43019 D13 1.95752 0.00325 0.00000 -0.00461 -0.00374 1.95377 D14 -0.21051 -0.00388 0.00000 -0.00457 -0.00492 -0.21543 D15 -2.21960 0.00215 0.00000 -0.00736 -0.00714 -2.22673 D16 -0.01318 -0.00244 0.00000 -0.00302 -0.00271 -0.01588 D17 3.09453 -0.00625 0.00000 -0.01989 -0.01981 3.07473 D18 -3.11503 0.00277 0.00000 0.01499 0.01536 -3.09967 D19 -0.00732 -0.00105 0.00000 -0.00188 -0.00174 -0.00906 D20 -0.15640 -0.01294 0.00000 -0.07937 -0.07895 -0.23535 D21 -3.13840 0.00297 0.00000 -0.00364 -0.00382 3.14096 D22 1.45136 -0.00871 0.00000 0.00947 0.00953 1.46089 D23 3.01972 -0.00909 0.00000 -0.06268 -0.06227 2.95744 D24 0.03771 0.00682 0.00000 0.01305 0.01285 0.05056 D25 -1.65571 -0.00485 0.00000 0.02617 0.02620 -1.62951 D26 1.41229 0.02487 0.00000 0.08109 0.08063 1.49292 D27 -1.88153 0.00950 0.00000 0.00773 0.00728 -1.87424 D28 -0.15529 0.00065 0.00000 0.00425 0.00415 -0.15114 D29 -1.93650 -0.00218 0.00000 0.00598 0.00450 -1.93200 D30 0.21205 0.00245 0.00000 0.00259 0.00265 0.21470 D31 2.24037 -0.00144 0.00000 0.01244 0.01185 2.25222 D32 -0.21329 -0.00641 0.00000 -0.00861 -0.00894 -0.22223 D33 1.96292 -0.01020 0.00000 0.00920 0.00848 1.97140 D34 -1.97636 0.00949 0.00000 -0.02239 -0.02199 -1.99834 D35 0.21363 0.00375 0.00000 0.00414 0.00418 0.21782 D36 2.23616 0.00712 0.00000 -0.00350 -0.00233 2.23383 D37 0.16400 0.00157 0.00000 -0.00073 -0.00030 0.16370 D38 1.39096 0.00176 0.00000 0.04086 0.04146 1.43241 D39 -1.79786 0.00812 0.00000 -0.00697 -0.00761 -1.80548 D40 -0.02501 -0.00521 0.00000 -0.00012 -0.00028 -0.02530 D41 -1.83059 0.00342 0.00000 -0.06994 -0.07009 -1.90068 D42 1.43319 0.00443 0.00000 0.00675 0.00660 1.43979 D43 -1.40615 -0.00131 0.00000 0.00872 0.00865 -1.39750 D44 3.07146 0.00733 0.00000 -0.06110 -0.06116 3.01030 D45 0.05205 0.00834 0.00000 0.01559 0.01553 0.06758 D46 1.78450 -0.00783 0.00000 0.05718 0.05713 1.84162 D47 -0.02108 0.00081 0.00000 -0.01264 -0.01268 -0.03376 D48 -3.04049 0.00182 0.00000 0.06405 0.06401 -2.97648 D49 -0.15614 0.00054 0.00000 0.00355 0.00331 -0.15283 D50 1.74221 -0.00967 0.00000 0.02165 0.02257 1.76479 D51 -1.51666 -0.01084 0.00000 -0.05407 -0.05433 -1.57099 Item Value Threshold Converged? Maximum Force 0.092495 0.000450 NO RMS Force 0.019149 0.000300 NO Maximum Displacement 0.128815 0.001800 NO RMS Displacement 0.026245 0.001200 NO Predicted change in Energy=-4.105716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514343 1.507994 0.028470 2 6 0 -0.931582 0.177523 -0.035139 3 6 0 -0.074913 -0.903922 -0.024463 4 6 0 1.317370 -0.798079 0.033062 5 1 0 0.550408 1.841165 -0.070329 6 1 0 -1.251813 2.322286 0.034757 7 1 0 -2.015910 -0.026180 -0.041587 8 1 0 -0.521553 -1.912320 -0.014126 9 1 0 1.850709 0.149506 -0.141521 10 1 0 1.938987 -1.704338 0.038791 11 6 0 0.701311 1.457513 1.344690 12 1 0 1.112423 2.468933 1.228979 13 1 0 -0.383156 1.354468 1.533183 14 6 0 1.567290 0.363039 1.362989 15 1 0 1.252019 -0.659643 1.591587 16 1 0 2.658921 0.543553 1.325164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395810 0.000000 3 C 2.452190 1.379681 0.000000 4 C 2.945024 2.452394 1.397485 0.000000 5 H 1.120027 2.228282 2.815783 2.750369 0.000000 6 H 1.098624 2.169664 3.434679 4.041953 1.868294 7 H 2.147860 1.103315 2.130304 3.422303 3.173924 8 H 3.420587 2.129791 1.102933 2.150674 3.903961 9 H 2.732738 2.784465 2.198052 1.101293 2.134845 10 H 4.042030 3.433225 2.168054 1.098974 3.809284 11 C 1.792428 2.491714 2.837865 2.680968 1.473852 12 H 2.238525 3.320619 3.789068 3.485052 1.548598 13 H 1.518204 2.036075 2.760724 3.126597 1.918246 14 C 2.724896 2.869414 2.495405 1.783076 2.296368 15 H 3.203438 2.848718 2.105241 1.566025 3.083547 16 H 3.561062 3.856957 3.374986 2.295488 2.842010 6 7 8 9 10 6 H 0.000000 7 H 2.470823 0.000000 8 H 4.297390 2.406529 0.000000 9 H 3.791793 3.871898 3.145629 0.000000 10 H 5.137599 4.296963 2.469881 1.864682 0.000000 11 C 2.505684 3.392108 3.833738 2.289284 3.637927 12 H 2.652788 4.198380 4.838447 2.793400 4.417685 13 H 1.984066 2.655556 3.617350 3.040842 4.120903 14 C 3.681058 3.868288 3.381859 1.545792 2.483084 15 H 4.193423 3.707816 2.700569 2.004199 1.993612 16 H 4.485854 4.903739 4.235614 1.720362 2.688136 11 12 13 14 15 11 C 0.000000 12 H 1.097895 0.000000 13 H 1.105539 1.889796 0.000000 14 C 1.395753 2.158623 2.194570 0.000000 15 H 2.201496 3.152611 2.594966 1.094317 0.000000 16 H 2.160542 2.471436 3.155168 1.107102 1.870303 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 1.494364 -0.053117 0.389524 2 6 0 0.809405 -1.156389 -0.122247 3 6 0 -0.564445 -1.283100 -0.122029 4 6 0 -1.437632 -0.329222 0.407710 5 1 0 1.018546 0.760199 0.994977 6 1 0 2.590959 -0.007779 0.340570 7 1 0 1.398782 -1.954545 -0.604830 8 1 0 -0.997980 -2.171023 -0.612030 9 1 0 -1.098764 0.494041 1.055980 10 1 0 -2.523238 -0.496515 0.372816 11 6 0 0.559890 1.317103 -0.290221 12 1 0 1.025441 2.132909 0.278196 13 1 0 1.212507 0.676646 -0.911608 14 6 0 -0.830223 1.191940 -0.296905 15 1 0 -1.375255 0.484207 -0.929031 16 1 0 -1.439151 1.958575 0.219964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8150506 4.5386949 2.6022266 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 147.0130872241 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.001701 -0.000500 -0.013545 Ang= -1.57 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) = 0.309319817536 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0144 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 -0.004555561 -0.004288356 -0.042869583 2 6 -0.012140674 -0.022696415 -0.028239428 3 6 -0.024623660 -0.007015151 -0.025629585 4 6 -0.003022456 0.002103331 -0.032688494 5 1 -0.006220471 0.010226905 -0.088298836 6 1 -0.000613472 0.001260720 0.001877051 7 1 -0.000113700 0.001016911 -0.000528634 8 1 0.001009246 -0.000374324 -0.000302369 9 1 0.012480952 -0.002490278 -0.078629906 10 1 0.001158918 -0.000820612 0.001505786 11 6 0.000527117 0.011590098 0.050673004 12 1 0.013327676 0.011654714 0.026173076 13 1 -0.000461538 0.004964429 0.083983930 14 6 0.018782036 -0.007421251 0.038298547 15 1 0.001214108 -0.003750080 0.079190666 16 1 0.003251478 0.006039359 0.015484773 ------------------------------------------------------------------- Cartesian Forces: Max 0.088298836 RMS 0.028597621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075237734 RMS 0.015094243 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 --- -0.06688 0.00522 0.01046 0.01355 0.01371 Eigenvalues --- 0.01569 0.01867 0.02292 0.02509 0.02946 Eigenvalues --- 0.03060 0.04081 0.04803 0.05205 0.05761 Eigenvalues --- 0.06068 0.06793 0.07184 0.07704 0.07799 Eigenvalues --- 0.09102 0.09683 0.10669 0.10901 0.12238 Eigenvalues --- 0.12288 0.17062 0.17626 0.21784 0.24103 Eigenvalues --- 0.28006 0.31179 0.33472 0.34558 0.36069 Eigenvalues --- 0.37193 0.37521 0.39774 0.41442 0.75212 Eigenvalues --- 0.75739 0.84866 Eigenvectors required to have negative eigenvalues: D41 A29 A21 A17 A34 1 -0.24936 0.24269 -0.24079 0.23797 -0.23692 D46 D44 A22 A27 D20 1 0.23174 -0.21994 0.20876 -0.20557 -0.19621 RFO step: Lambda0=7.724717322D-04 Lambda=-1.01482670D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02555529 RMS(Int)= 0.00055450 Iteration 2 RMS(Cart)= 0.00054715 RMS(Int)= 0.00014353 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63770 0.02436 0.00000 -0.01425 -0.01428 2.62342 R2 2.11654 0.01469 0.00000 -0.00825 -0.00804 2.10850 R3 2.07610 0.00136 0.00000 -0.00082 -0.00082 2.07528 R4 2.86899 0.07524 0.00000 0.15458 0.15449 3.02348 R5 2.60722 -0.00274 0.00000 0.02073 0.02058 2.62780 R6 2.08496 -0.00007 0.00000 -0.00033 -0.00033 2.08463 R7 2.64086 0.02336 0.00000 -0.01262 -0.01276 2.62810 R8 2.08424 -0.00007 0.00000 -0.00030 -0.00030 2.08394 R9 2.08114 0.01145 0.00000 -0.00566 -0.00571 2.07543 R10 2.07676 0.00134 0.00000 -0.00055 -0.00055 2.07621 R11 2.95936 0.07314 0.00000 0.14469 0.14468 3.10404 R12 2.78518 0.05057 0.00000 0.12491 0.12495 2.91013 R13 2.92643 0.03507 0.00000 0.08721 0.08766 3.01408 R14 2.92112 0.06163 0.00000 0.13638 0.13642 3.05754 R15 2.07472 0.00037 0.00000 0.00037 -0.00016 2.07456 R16 2.08917 0.01179 0.00000 -0.01219 -0.01224 2.07693 R17 2.63759 0.01982 0.00000 -0.00936 -0.00921 2.62838 R18 2.06796 0.01264 0.00000 -0.00355 -0.00352 2.06444 R19 2.09212 0.00366 0.00000 -0.00371 -0.00371 2.08841 A1 2.16965 0.00555 0.00000 0.00376 0.00401 2.17365 A2 2.10145 -0.00371 0.00000 -0.00181 -0.00188 2.09957 A3 1.54540 0.01745 0.00000 0.02351 0.02340 1.56880 A4 2.00222 -0.00289 0.00000 -0.00205 -0.00224 1.99998 A5 1.60617 -0.00759 0.00000 -0.01701 -0.01694 1.58923 A6 1.69843 -0.00353 0.00000 -0.00699 -0.00696 1.69147 A7 2.16661 -0.00228 0.00000 -0.00225 -0.00235 2.16427 A8 2.06012 0.00006 0.00000 0.00407 0.00410 2.06422 A9 2.05506 0.00201 0.00000 -0.00216 -0.00212 2.05294 A10 2.16465 -0.00251 0.00000 -0.00187 -0.00207 2.16258 A11 2.05475 0.00213 0.00000 -0.00220 -0.00211 2.05264 A12 2.06271 0.00024 0.00000 0.00388 0.00397 2.06668 A13 2.14257 0.00209 0.00000 -0.00015 -0.00022 2.14235 A14 2.09588 -0.00322 0.00000 -0.00080 -0.00079 2.09509 A15 1.57688 0.01784 0.00000 0.02167 0.02172 1.59860 A16 2.02244 -0.00168 0.00000 -0.00119 -0.00118 2.02126 A17 1.67289 -0.00249 0.00000 -0.00536 -0.00540 1.66749 A18 1.66224 -0.00363 0.00000 -0.00777 -0.00782 1.65441 A19 1.50596 0.00582 0.00000 0.01541 0.01540 1.52136 A20 1.97315 0.00071 0.00000 -0.00247 -0.00200 1.97115 A21 1.44625 0.00251 0.00000 0.00650 0.00654 1.45279 A22 1.65843 0.00524 0.00000 -0.00151 -0.00152 1.65691 A23 1.85483 -0.00546 0.00000 -0.00893 -0.00869 1.84614 A24 2.06139 0.00015 0.00000 -0.00832 -0.00834 2.05305 A25 2.08454 0.00122 0.00000 0.00330 0.00317 2.08771 A26 2.13328 -0.00120 0.00000 0.00609 0.00617 2.13945 A27 1.47701 -0.00435 0.00000 0.00241 0.00234 1.47936 A28 1.78167 -0.00554 0.00000 -0.00783 -0.00768 1.77399 A29 1.69818 0.00282 0.00000 -0.00217 -0.00223 1.69595 A30 1.37809 0.00790 0.00000 0.00761 0.00753 1.38562 A31 2.16133 -0.00205 0.00000 -0.00174 -0.00173 2.15960 A32 2.07540 -0.00071 0.00000 0.00464 0.00459 2.08000 A33 2.03039 0.00199 0.00000 -0.00218 -0.00215 2.02825 A34 1.43306 -0.00293 0.00000 0.00188 0.00193 1.43499 D1 0.17878 0.00909 0.00000 0.00799 0.00806 0.18684 D2 -3.02078 0.00473 0.00000 0.00082 0.00086 -3.01992 D3 -3.12142 0.00043 0.00000 0.00693 0.00697 -3.11445 D4 -0.03779 -0.00392 0.00000 -0.00024 -0.00023 -0.03803 D5 -1.41751 0.00642 0.00000 0.01257 0.01255 -1.40496 D6 1.66612 0.00206 0.00000 0.00540 0.00535 1.67146 D7 -1.40351 -0.01570 0.00000 -0.02015 -0.01989 -1.42340 D8 -1.99437 -0.00540 0.00000 0.00162 0.00131 -1.99307 D9 1.88861 -0.00736 0.00000 -0.01914 -0.01884 1.86977 D10 1.29775 0.00293 0.00000 0.00264 0.00235 1.30010 D11 0.16067 0.00043 0.00000 -0.00317 -0.00301 0.15766 D12 -0.43019 0.01073 0.00000 0.01861 0.01819 -0.41201 D13 1.95377 0.00255 0.00000 -0.00251 -0.00253 1.95124 D14 -0.21543 -0.00349 0.00000 -0.00699 -0.00705 -0.22248 D15 -2.22673 0.00099 0.00000 -0.00151 -0.00163 -2.22836 D16 -0.01588 -0.00183 0.00000 -0.00300 -0.00300 -0.01889 D17 3.07473 -0.00506 0.00000 -0.00751 -0.00753 3.06720 D18 -3.09967 0.00257 0.00000 0.00396 0.00397 -3.09570 D19 -0.00906 -0.00066 0.00000 -0.00055 -0.00056 -0.00962 D20 -0.23535 -0.01314 0.00000 -0.01405 -0.01409 -0.24944 D21 3.14096 0.00165 0.00000 -0.00280 -0.00286 3.13810 D22 1.46089 -0.00434 0.00000 -0.00638 -0.00642 1.45446 D23 2.95744 -0.00994 0.00000 -0.00935 -0.00936 2.94808 D24 0.05056 0.00484 0.00000 0.00189 0.00187 0.05243 D25 -1.62951 -0.00115 0.00000 -0.00169 -0.00169 -1.63120 D26 1.49292 0.02121 0.00000 0.02821 0.02805 1.52097 D27 -1.87424 0.00678 0.00000 0.01745 0.01730 -1.85694 D28 -0.15114 0.00114 0.00000 0.00577 0.00558 -0.14556 D29 -1.93200 -0.00238 0.00000 0.00024 0.00017 -1.93182 D30 0.21470 0.00179 0.00000 0.00242 0.00231 0.21701 D31 2.25222 -0.00088 0.00000 -0.00087 -0.00090 2.25132 D32 -0.22223 -0.00541 0.00000 -0.00919 -0.00921 -0.23144 D33 1.97140 -0.00625 0.00000 -0.00602 -0.00586 1.96553 D34 -1.99834 0.00555 0.00000 0.00805 0.00783 -1.99051 D35 0.21782 0.00260 0.00000 0.00288 0.00275 0.22057 D36 2.23383 0.00457 0.00000 0.00136 0.00127 2.23510 D37 0.16370 0.00090 0.00000 -0.00270 -0.00257 0.16113 D38 1.43241 0.00226 0.00000 -0.00592 -0.00606 1.42635 D39 -1.80548 0.00431 0.00000 0.00722 0.00707 -1.79841 D40 -0.02530 -0.00340 0.00000 -0.00257 -0.00264 -0.02793 D41 -1.90068 -0.00185 0.00000 0.00700 0.00684 -1.89384 D42 1.43979 0.00265 0.00000 0.00277 0.00264 1.44243 D43 -1.39750 0.00066 0.00000 0.00455 0.00471 -1.39279 D44 3.01030 0.00220 0.00000 0.01411 0.01419 3.02448 D45 0.06758 0.00671 0.00000 0.00988 0.00999 0.07757 D46 1.84162 -0.00136 0.00000 -0.00815 -0.00806 1.83356 D47 -0.03376 0.00019 0.00000 0.00142 0.00142 -0.03235 D48 -2.97648 0.00469 0.00000 -0.00281 -0.00278 -2.97926 D49 -0.15283 0.00104 0.00000 0.00586 0.00568 -0.14715 D50 1.76479 -0.00458 0.00000 -0.00633 -0.00633 1.75846 D51 -1.57099 -0.00925 0.00000 -0.00148 -0.00154 -1.57253 Item Value Threshold Converged? Maximum Force 0.075238 0.000450 NO RMS Force 0.015094 0.000300 NO Maximum Displacement 0.109417 0.001800 NO RMS Displacement 0.025773 0.001200 NO Predicted change in Energy=-3.802819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523625 1.499553 0.005147 2 6 0 -0.942109 0.177376 -0.057816 3 6 0 -0.079118 -0.912926 -0.044635 4 6 0 1.306296 -0.805139 0.011480 5 1 0 0.535972 1.833375 -0.098600 6 1 0 -1.260329 2.313908 0.016121 7 1 0 -2.025936 -0.028129 -0.059113 8 1 0 -0.528215 -1.919954 -0.026842 9 1 0 1.837021 0.137467 -0.178312 10 1 0 1.928436 -1.710644 0.022063 11 6 0 0.717327 1.464622 1.385534 12 1 0 1.119216 2.475765 1.239733 13 1 0 -0.358033 1.368260 1.591084 14 6 0 1.583427 0.376431 1.401704 15 1 0 1.273272 -0.642271 1.645637 16 1 0 2.672566 0.553804 1.341322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388252 0.000000 3 C 2.453593 1.390570 0.000000 4 C 2.942831 2.454682 1.390733 0.000000 5 H 1.115771 2.220071 2.814856 2.750867 0.000000 6 H 1.098192 2.161364 3.436772 4.039311 1.862999 7 H 2.143567 1.103138 2.138498 3.422352 3.167037 8 H 3.419660 2.138005 1.102774 2.147024 3.901938 9 H 2.731590 2.782028 2.189243 1.098270 2.138968 10 H 4.039586 3.436718 2.161267 1.098686 3.809670 11 C 1.856515 2.548331 2.886596 2.717852 1.539975 12 H 2.275108 3.348923 3.816914 3.508267 1.594984 13 H 1.599954 2.116181 2.820847 3.160506 1.967386 14 C 2.766124 2.923723 2.553115 1.845436 2.338966 15 H 3.241520 2.912299 2.181566 1.642585 3.116856 16 H 3.591023 3.894248 3.412322 2.341346 2.876754 6 7 8 9 10 6 H 0.000000 7 H 2.465147 0.000000 8 H 4.296908 2.413133 0.000000 9 H 3.790550 3.868342 3.138514 0.000000 10 H 5.134712 4.298197 2.466036 1.861188 0.000000 11 C 2.551019 3.441047 3.873181 2.336807 3.661714 12 H 2.680607 4.224744 4.862159 2.827319 4.434363 13 H 2.046679 2.730376 3.668651 3.076341 4.143599 14 C 3.709529 3.914736 3.431204 1.617981 2.525534 15 H 4.220597 3.764055 2.770382 2.062182 2.051013 16 H 4.507969 4.937184 4.270404 1.783468 2.724316 11 12 13 14 15 11 C 0.000000 12 H 1.097808 0.000000 13 H 1.099062 1.879436 0.000000 14 C 1.390881 2.156138 2.188346 0.000000 15 H 2.194475 3.148117 2.589665 1.092453 0.000000 16 H 2.157430 2.473288 3.148055 1.105138 1.865805 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 1.498947 0.021482 0.397746 2 6 0 0.897154 -1.110780 -0.134301 3 6 0 -0.475374 -1.334056 -0.135823 4 6 0 -1.404476 -0.458187 0.415322 5 1 0 0.974540 0.781624 1.023947 6 1 0 2.588573 0.147140 0.343437 7 1 0 1.536806 -1.853734 -0.640047 8 1 0 -0.845800 -2.236211 -0.650616 9 1 0 -1.121479 0.360385 1.090637 10 1 0 -2.476199 -0.696840 0.375772 11 6 0 0.455152 1.394087 -0.290072 12 1 0 0.874080 2.207586 0.316477 13 1 0 1.144899 0.832179 -0.935398 14 6 0 -0.918436 1.175452 -0.292223 15 1 0 -1.417587 0.458179 -0.947831 16 1 0 -1.575637 1.871705 0.259727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6284904 4.4998101 2.5485792 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 146.1204602170 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.008041 -0.001207 -0.034991 Ang= -4.12 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) = 0.270191710488 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0126 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 -0.010763592 -0.008230743 -0.042595578 2 6 -0.006354404 -0.013444595 -0.021628477 3 6 -0.014141835 -0.003950913 -0.019599921 4 6 -0.009890763 -0.004253641 -0.033931454 5 1 -0.007332582 0.006445574 -0.073959353 6 1 -0.000537593 0.001130126 0.002450538 7 1 0.000066275 0.000558610 -0.000310381 8 1 0.000630145 -0.000074325 0.000031820 9 1 0.009519288 -0.002090446 -0.063578377 10 1 0.001078869 -0.000489620 0.002282118 11 6 0.012292012 0.002006651 0.047694817 12 1 0.011381430 0.010247436 0.022357681 13 1 -0.000616676 0.004556859 0.068338437 14 6 0.010607060 0.005946271 0.037361782 15 1 0.001595015 -0.002768253 0.063736408 16 1 0.002467350 0.004411010 0.011349940 ------------------------------------------------------------------- Cartesian Forces: Max 0.073959353 RMS 0.024108140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064159121 RMS 0.012559371 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 --- -0.08223 0.00521 0.01045 0.01353 0.01387 Eigenvalues --- 0.01568 0.01862 0.02289 0.02492 0.02939 Eigenvalues --- 0.03064 0.04125 0.04722 0.05233 0.05775 Eigenvalues --- 0.06077 0.06819 0.06854 0.07539 0.07791 Eigenvalues --- 0.09128 0.09563 0.10474 0.10890 0.12051 Eigenvalues --- 0.12240 0.17051 0.17571 0.21655 0.23998 Eigenvalues --- 0.27841 0.30205 0.33357 0.34472 0.36053 Eigenvalues --- 0.37193 0.37499 0.39723 0.40820 0.75027 Eigenvalues --- 0.75505 0.84854 Eigenvectors required to have negative eigenvalues: D41 A21 A17 A29 A34 1 -0.24186 -0.23633 0.23396 0.23306 -0.22790 D46 D44 A22 A27 A19 1 0.22597 -0.21268 0.20185 -0.19666 -0.18819 RFO step: Lambda0=6.023746068D-03 Lambda=-8.67321723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02445845 RMS(Int)= 0.00054663 Iteration 2 RMS(Cart)= 0.00053020 RMS(Int)= 0.00025350 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62342 0.01377 0.00000 0.00826 0.00818 2.63160 R2 2.10850 0.01337 0.00000 -0.00748 -0.00753 2.10098 R3 2.07528 0.00122 0.00000 0.00003 0.00003 2.07531 R4 3.02348 0.06416 0.00000 0.14449 0.14439 3.16787 R5 2.62780 -0.00311 0.00000 -0.01270 -0.01295 2.61484 R6 2.08463 -0.00017 0.00000 -0.00059 -0.00059 2.08404 R7 2.62810 0.01247 0.00000 0.01073 0.01053 2.63864 R8 2.08394 -0.00019 0.00000 -0.00083 -0.00083 2.08311 R9 2.07543 0.01094 0.00000 -0.00460 -0.00460 2.07083 R10 2.07621 0.00104 0.00000 0.00036 0.00036 2.07658 R11 3.10404 0.06205 0.00000 0.13282 0.13263 3.23667 R12 2.91013 0.04419 0.00000 0.10529 0.10565 3.01578 R13 3.01408 0.03134 0.00000 0.08415 0.08426 3.09835 R14 3.05754 0.05279 0.00000 0.12261 0.12284 3.18038 R15 2.07456 -0.00013 0.00000 0.00114 0.00066 2.07522 R16 2.07693 0.01155 0.00000 -0.00513 -0.00488 2.07205 R17 2.62838 0.00681 0.00000 0.01196 0.01221 2.64059 R18 2.06444 0.01153 0.00000 -0.00504 -0.00501 2.05942 R19 2.08841 0.00252 0.00000 -0.00024 -0.00024 2.08817 A1 2.17365 0.00370 0.00000 0.00253 0.00220 2.17585 A2 2.09957 -0.00242 0.00000 -0.00406 -0.00411 2.09547 A3 1.56880 0.01390 0.00000 0.02235 0.02233 1.59113 A4 1.99998 -0.00197 0.00000 -0.00229 -0.00229 1.99769 A5 1.58923 -0.00718 0.00000 0.02183 0.02166 1.61089 A6 1.69147 -0.00276 0.00000 -0.02082 -0.02066 1.67081 A7 2.16427 -0.00107 0.00000 -0.00966 -0.01002 2.15424 A8 2.06422 -0.00006 0.00000 -0.00137 -0.00122 2.06301 A9 2.05294 0.00092 0.00000 0.01030 0.01044 2.06338 A10 2.16258 -0.00147 0.00000 -0.01022 -0.01070 2.15188 A11 2.05264 0.00116 0.00000 0.01075 0.01096 2.06360 A12 2.06668 0.00018 0.00000 -0.00108 -0.00088 2.06580 A13 2.14235 0.00103 0.00000 -0.00332 -0.00437 2.13797 A14 2.09509 -0.00204 0.00000 -0.00634 -0.00650 2.08860 A15 1.59860 0.01441 0.00000 0.02148 0.02148 1.62008 A16 2.02126 -0.00103 0.00000 -0.00056 -0.00043 2.02083 A17 1.66749 -0.00348 0.00000 0.04278 0.04276 1.71025 A18 1.65441 -0.00296 0.00000 -0.02250 -0.02252 1.63189 A19 1.52136 0.00617 0.00000 -0.02282 -0.02296 1.49840 A20 1.97115 0.00146 0.00000 -0.03023 -0.03003 1.94112 A21 1.45279 0.00341 0.00000 -0.04328 -0.04335 1.40944 A22 1.65691 0.00270 0.00000 0.04187 0.04183 1.69874 A23 1.84614 -0.00392 0.00000 -0.01987 -0.01955 1.82660 A24 2.05305 -0.00039 0.00000 0.00814 0.00819 2.06124 A25 2.08771 0.00131 0.00000 -0.01213 -0.01263 2.07507 A26 2.13945 -0.00072 0.00000 0.00187 0.00193 2.14138 A27 1.47936 -0.00233 0.00000 -0.04148 -0.04120 1.43815 A28 1.77399 -0.00391 0.00000 -0.01915 -0.01902 1.75497 A29 1.69595 0.00088 0.00000 0.04921 0.04914 1.74509 A30 1.38562 0.00612 0.00000 0.00977 0.00961 1.39524 A31 2.15960 -0.00167 0.00000 0.00220 0.00215 2.16175 A32 2.08000 -0.00015 0.00000 -0.01192 -0.01217 2.06782 A33 2.02825 0.00142 0.00000 0.00203 0.00132 2.02957 A34 1.43499 -0.00085 0.00000 -0.04765 -0.04751 1.38747 D1 0.18684 0.00659 0.00000 0.04236 0.04232 0.22916 D2 -3.01992 0.00290 0.00000 0.02924 0.02930 -2.99062 D3 -3.11445 0.00089 0.00000 0.01175 0.01167 -3.10278 D4 -0.03803 -0.00280 0.00000 -0.00137 -0.00135 -0.03938 D5 -1.40496 0.00570 0.00000 0.00044 0.00047 -1.40448 D6 1.67146 0.00200 0.00000 -0.01268 -0.01255 1.65892 D7 -1.42340 -0.01177 0.00000 -0.04475 -0.04460 -1.46799 D8 -1.99307 -0.00361 0.00000 -0.01726 -0.01780 -2.01086 D9 1.86977 -0.00628 0.00000 -0.01552 -0.01529 1.85448 D10 1.30010 0.00187 0.00000 0.01197 0.01151 1.31161 D11 0.15766 0.00026 0.00000 -0.00252 -0.00235 0.15531 D12 -0.41201 0.00842 0.00000 0.02497 0.02445 -0.38756 D13 1.95124 0.00125 0.00000 -0.00254 -0.00222 1.94902 D14 -0.22248 -0.00267 0.00000 -0.00576 -0.00604 -0.22852 D15 -2.22836 0.00056 0.00000 -0.00495 -0.00494 -2.23330 D16 -0.01889 -0.00156 0.00000 -0.00252 -0.00236 -0.02125 D17 3.06720 -0.00431 0.00000 -0.01446 -0.01438 3.05282 D18 -3.09570 0.00215 0.00000 0.01092 0.01106 -3.08463 D19 -0.00962 -0.00060 0.00000 -0.00102 -0.00095 -0.01057 D20 -0.24944 -0.00953 0.00000 -0.05642 -0.05624 -0.30568 D21 3.13810 0.00066 0.00000 -0.00578 -0.00586 3.13223 D22 1.45446 -0.00416 0.00000 0.00831 0.00837 1.46283 D23 2.94808 -0.00679 0.00000 -0.04475 -0.04456 2.90352 D24 0.05243 0.00340 0.00000 0.00589 0.00581 0.05824 D25 -1.63120 -0.00142 0.00000 0.01999 0.02004 -1.61116 D26 1.52097 0.01611 0.00000 0.05875 0.05848 1.57945 D27 -1.85694 0.00618 0.00000 0.00935 0.00915 -1.84779 D28 -0.14556 0.00094 0.00000 0.00548 0.00528 -0.14028 D29 -1.93182 -0.00135 0.00000 -0.00220 -0.00297 -1.93479 D30 0.21701 0.00128 0.00000 0.00145 0.00148 0.21849 D31 2.25132 -0.00070 0.00000 0.00358 0.00324 2.25456 D32 -0.23144 -0.00416 0.00000 -0.00886 -0.00912 -0.24056 D33 1.96553 -0.00506 0.00000 0.00420 0.00388 1.96941 D34 -1.99051 0.00459 0.00000 -0.01143 -0.01134 -2.00185 D35 0.22057 0.00190 0.00000 0.00222 0.00224 0.22280 D36 2.23510 0.00353 0.00000 -0.00248 -0.00205 2.23305 D37 0.16113 0.00054 0.00000 -0.00180 -0.00146 0.15967 D38 1.42635 0.00080 0.00000 0.02192 0.02192 1.44828 D39 -1.79841 0.00370 0.00000 -0.00824 -0.00867 -1.80708 D40 -0.02793 -0.00253 0.00000 0.00208 0.00194 -0.02599 D41 -1.89384 0.00003 0.00000 -0.04692 -0.04710 -1.94094 D42 1.44243 0.00240 0.00000 0.00122 0.00114 1.44356 D43 -1.39279 0.00051 0.00000 0.01196 0.01193 -1.38086 D44 3.02448 0.00307 0.00000 -0.03704 -0.03711 2.98737 D45 0.07757 0.00544 0.00000 0.01110 0.01112 0.08869 D46 1.83356 -0.00236 0.00000 0.04176 0.04179 1.87536 D47 -0.03235 0.00020 0.00000 -0.00724 -0.00725 -0.03960 D48 -2.97926 0.00257 0.00000 0.04089 0.04099 -2.93827 D49 -0.14715 0.00085 0.00000 0.00500 0.00475 -0.14240 D50 1.75846 -0.00402 0.00000 0.01867 0.01905 1.77751 D51 -1.57253 -0.00648 0.00000 -0.02959 -0.02960 -1.60213 Item Value Threshold Converged? Maximum Force 0.064159 0.000450 NO RMS Force 0.012559 0.000300 NO Maximum Displacement 0.124577 0.001800 NO RMS Displacement 0.024587 0.001200 NO Predicted change in Energy=-3.193760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518201 1.490051 -0.006929 2 6 0 -0.949742 0.167941 -0.078247 3 6 0 -0.090334 -0.916405 -0.061503 4 6 0 1.298916 -0.792414 0.003958 5 1 0 0.535495 1.819336 -0.138731 6 1 0 -1.251109 2.307695 0.012155 7 1 0 -2.035230 -0.026819 -0.076012 8 1 0 -0.527541 -1.928020 -0.036393 9 1 0 1.818250 0.143286 -0.231863 10 1 0 1.925267 -1.695110 0.022809 11 6 0 0.717483 1.465900 1.406846 12 1 0 1.131160 2.469937 1.243334 13 1 0 -0.346634 1.380192 1.657007 14 6 0 1.586259 0.371536 1.419355 15 1 0 1.289400 -0.636097 1.709553 16 1 0 2.672729 0.560491 1.349167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392583 0.000000 3 C 2.444806 1.383715 0.000000 4 C 2.917478 2.446529 1.396308 0.000000 5 H 1.111789 2.221866 2.807473 2.724777 0.000000 6 H 1.098207 2.162762 3.427483 4.014146 1.858282 7 H 2.146403 1.102824 2.138736 3.421851 3.165572 8 H 3.418210 2.138471 1.102336 2.151087 3.896561 9 H 2.706173 2.772360 2.189671 1.095835 2.112647 10 H 4.014557 3.427367 2.162438 1.098877 3.782710 11 C 1.877833 2.582603 2.912729 2.721423 1.595884 12 H 2.289919 3.372820 3.829094 3.493870 1.639574 13 H 1.676362 2.201000 2.879813 3.187574 2.048335 14 C 2.777430 2.952213 2.581220 1.854911 2.372312 15 H 3.276314 2.975981 2.262494 1.712770 3.164439 16 H 3.589584 3.913298 3.435947 2.351021 2.892456 6 7 8 9 10 6 H 0.000000 7 H 2.464259 0.000000 8 H 4.297346 2.426780 0.000000 9 H 3.763665 3.860380 3.135482 0.000000 10 H 5.109983 4.298662 2.464552 1.859035 0.000000 11 C 2.555217 3.464752 3.892520 2.376208 3.655993 12 H 2.686510 4.242699 4.871449 2.839296 4.412245 13 H 2.093771 2.798999 3.720833 3.128017 4.158079 14 C 3.712086 3.938273 3.446057 1.682985 2.517200 15 H 4.242788 3.822646 2.831725 2.157827 2.090680 16 H 4.498536 4.953882 4.284179 1.844953 2.721335 11 12 13 14 15 11 C 0.000000 12 H 1.098160 0.000000 13 H 1.096481 1.882165 0.000000 14 C 1.397340 2.154387 2.193158 0.000000 15 H 2.199343 3.144812 2.597073 1.089800 0.000000 16 H 2.155477 2.456342 3.143760 1.105010 1.864216 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 1.471499 0.236299 0.402314 2 6 0 1.057873 -0.977411 -0.140924 3 6 0 -0.259074 -1.402042 -0.143609 4 6 0 -1.302861 -0.666065 0.420769 5 1 0 0.847767 0.880082 1.060019 6 1 0 2.526589 0.534961 0.341924 7 1 0 1.807349 -1.599078 -0.658648 8 1 0 -0.504131 -2.338096 -0.671713 9 1 0 -1.131133 0.144452 1.138003 10 1 0 -2.329195 -1.056278 0.377145 11 6 0 0.232462 1.465114 -0.291270 12 1 0 0.515553 2.316272 0.342248 13 1 0 0.985863 1.057780 -0.975915 14 6 0 -1.097035 1.035004 -0.289651 15 1 0 -1.496830 0.295565 -0.983234 16 1 0 -1.839016 1.618939 0.284397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5825238 4.4563366 2.5347470 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 145.6672036705 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997081 -0.003977 -0.001470 -0.076237 Ang= -8.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.237594127122 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0110 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 -0.003963754 -0.007177308 -0.031636748 2 6 -0.005085266 -0.006779345 -0.016317831 3 6 -0.007778054 -0.004623672 -0.014852393 4 6 -0.007070630 0.003159144 -0.023055538 5 1 -0.007199010 0.004227014 -0.066645579 6 1 -0.000345692 0.000629263 0.002889245 7 1 0.000028948 0.000426413 -0.000455510 8 1 0.000487710 -0.000083006 -0.000126659 9 1 0.007685217 -0.001905451 -0.056854580 10 1 0.000845861 -0.000129144 0.002546460 11 6 0.004231644 -0.001028708 0.035073703 12 1 0.009219680 0.009043618 0.020398590 13 1 0.000957962 0.004237945 0.058893909 14 6 0.005506859 -0.001079766 0.024640360 15 1 0.000913445 -0.001892984 0.056316293 16 1 0.001565081 0.002975987 0.009186277 ------------------------------------------------------------------- Cartesian Forces: Max 0.066645579 RMS 0.020079562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051286661 RMS 0.009959582 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08866 0.00518 0.01045 0.01348 0.01378 Eigenvalues --- 0.01565 0.01859 0.02285 0.02489 0.02929 Eigenvalues --- 0.03057 0.04100 0.04741 0.05170 0.05426 Eigenvalues --- 0.05960 0.06269 0.06804 0.07480 0.07728 Eigenvalues --- 0.09037 0.09504 0.10443 0.10825 0.12050 Eigenvalues --- 0.12223 0.16995 0.17502 0.21474 0.23779 Eigenvalues --- 0.27762 0.30148 0.33348 0.34459 0.36045 Eigenvalues --- 0.37189 0.37494 0.39704 0.40792 0.74942 Eigenvalues --- 0.75403 0.84666 Eigenvectors required to have negative eigenvalues: D41 A21 A17 A29 A34 1 0.24482 0.24422 -0.24264 -0.23876 0.23376 D46 D44 A22 A27 A19 1 -0.23054 0.21288 -0.20492 0.19822 0.19058 RFO step: Lambda0=3.208273468D-04 Lambda=-7.08002575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02327167 RMS(Int)= 0.00034060 Iteration 2 RMS(Cart)= 0.00032189 RMS(Int)= 0.00014217 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63160 0.00811 0.00000 -0.00771 -0.00776 2.62384 R2 2.10098 0.00751 0.00000 -0.00741 -0.00736 2.09362 R3 2.07531 0.00075 0.00000 -0.00024 -0.00024 2.07507 R4 3.16787 0.05129 0.00000 0.15245 0.15233 3.32019 R5 2.61484 -0.00100 0.00000 0.00727 0.00714 2.62199 R6 2.08404 -0.00010 0.00000 -0.00020 -0.00020 2.08384 R7 2.63864 0.00760 0.00000 -0.00530 -0.00539 2.63325 R8 2.08311 -0.00012 0.00000 -0.00034 -0.00034 2.08278 R9 2.07083 0.00634 0.00000 -0.00157 -0.00158 2.06925 R10 2.07658 0.00063 0.00000 0.00010 0.00010 2.07667 R11 3.23667 0.04892 0.00000 0.13982 0.13977 3.37644 R12 3.01578 0.03696 0.00000 0.12373 0.12383 3.13961 R13 3.09835 0.02648 0.00000 0.09269 0.09305 3.19139 R14 3.18038 0.04340 0.00000 0.13430 0.13436 3.31475 R15 2.07522 0.00036 0.00000 0.00036 -0.00011 2.07511 R16 2.07205 0.00666 0.00000 -0.00483 -0.00477 2.06728 R17 2.64059 0.00513 0.00000 -0.00566 -0.00553 2.63506 R18 2.05942 0.00718 0.00000 0.00003 0.00004 2.05946 R19 2.08817 0.00146 0.00000 -0.00206 -0.00206 2.08611 A1 2.17585 0.00241 0.00000 0.00068 0.00067 2.17653 A2 2.09547 -0.00161 0.00000 -0.00056 -0.00055 2.09492 A3 1.59113 0.00927 0.00000 0.01581 0.01575 1.60688 A4 1.99769 -0.00147 0.00000 -0.00165 -0.00170 1.99600 A5 1.61089 -0.00334 0.00000 0.00520 0.00518 1.61607 A6 1.67081 -0.00273 0.00000 -0.01395 -0.01389 1.65692 A7 2.15424 -0.00121 0.00000 -0.00465 -0.00483 2.14941 A8 2.06301 0.00017 0.00000 0.00302 0.00309 2.06609 A9 2.06338 0.00084 0.00000 0.00097 0.00104 2.06442 A10 2.15188 -0.00134 0.00000 -0.00445 -0.00468 2.14720 A11 2.06360 0.00096 0.00000 0.00123 0.00132 2.06492 A12 2.06580 0.00025 0.00000 0.00272 0.00281 2.06861 A13 2.13797 0.00022 0.00000 -0.00176 -0.00213 2.13585 A14 2.08860 -0.00148 0.00000 -0.00163 -0.00166 2.08694 A15 1.62008 0.00937 0.00000 0.01362 0.01366 1.63373 A16 2.02083 -0.00088 0.00000 -0.00294 -0.00283 2.01800 A17 1.71025 0.00079 0.00000 0.02379 0.02376 1.73401 A18 1.63189 -0.00313 0.00000 -0.01628 -0.01631 1.61558 A19 1.49840 0.00260 0.00000 -0.00533 -0.00544 1.49296 A20 1.94112 -0.00117 0.00000 -0.02036 -0.02002 1.92110 A21 1.40944 -0.00071 0.00000 -0.02318 -0.02319 1.38625 A22 1.69874 0.00382 0.00000 0.01933 0.01936 1.71811 A23 1.82660 -0.00317 0.00000 -0.01064 -0.01041 1.81619 A24 2.06124 -0.00045 0.00000 -0.00379 -0.00368 2.05756 A25 2.07507 0.00071 0.00000 0.00056 0.00040 2.07548 A26 2.14138 -0.00022 0.00000 0.00221 0.00221 2.14359 A27 1.43815 -0.00353 0.00000 -0.01944 -0.01940 1.41876 A28 1.75497 -0.00312 0.00000 -0.00986 -0.00965 1.74532 A29 1.74509 0.00332 0.00000 0.02661 0.02655 1.77164 A30 1.39524 0.00387 0.00000 0.00231 0.00223 1.39747 A31 2.16175 -0.00133 0.00000 -0.00306 -0.00306 2.15868 A32 2.06782 -0.00025 0.00000 -0.00009 -0.00017 2.06765 A33 2.02957 0.00076 0.00000 -0.00136 -0.00149 2.02808 A34 1.38747 -0.00331 0.00000 -0.02606 -0.02599 1.36149 D1 0.22916 0.00622 0.00000 0.02386 0.02386 0.25302 D2 -2.99062 0.00318 0.00000 0.01383 0.01383 -2.97679 D3 -3.10278 0.00158 0.00000 0.01348 0.01345 -3.08933 D4 -0.03938 -0.00146 0.00000 0.00345 0.00343 -0.03595 D5 -1.40448 0.00369 0.00000 0.00652 0.00653 -1.39796 D6 1.65892 0.00066 0.00000 -0.00351 -0.00350 1.65542 D7 -1.46799 -0.00921 0.00000 -0.02631 -0.02608 -1.49408 D8 -2.01086 -0.00279 0.00000 -0.00437 -0.00474 -2.01561 D9 1.85448 -0.00476 0.00000 -0.01654 -0.01630 1.83819 D10 1.31161 0.00166 0.00000 0.00540 0.00504 1.31666 D11 0.15531 -0.00005 0.00000 -0.00340 -0.00321 0.15210 D12 -0.38756 0.00637 0.00000 0.01855 0.01813 -0.36943 D13 1.94902 0.00064 0.00000 -0.00361 -0.00357 1.94546 D14 -0.22852 -0.00219 0.00000 -0.00555 -0.00570 -0.23422 D15 -2.23330 -0.00002 0.00000 -0.00330 -0.00337 -2.23667 D16 -0.02125 -0.00113 0.00000 -0.00181 -0.00179 -0.02304 D17 3.05282 -0.00346 0.00000 -0.01068 -0.01067 3.04215 D18 -3.08463 0.00194 0.00000 0.00814 0.00814 -3.07649 D19 -0.01057 -0.00039 0.00000 -0.00074 -0.00074 -0.01130 D20 -0.30568 -0.00899 0.00000 -0.03473 -0.03471 -0.34038 D21 3.13223 -0.00019 0.00000 -0.00865 -0.00868 3.12355 D22 1.46283 -0.00182 0.00000 0.00247 0.00248 1.46530 D23 2.90352 -0.00668 0.00000 -0.02579 -0.02576 2.87776 D24 0.05824 0.00212 0.00000 0.00029 0.00027 0.05851 D25 -1.61116 0.00049 0.00000 0.01141 0.01143 -1.59973 D26 1.57945 0.01290 0.00000 0.03739 0.03724 1.61669 D27 -1.84779 0.00431 0.00000 0.01245 0.01235 -1.83544 D28 -0.14028 0.00099 0.00000 0.00551 0.00531 -0.13498 D29 -1.93479 -0.00142 0.00000 -0.00359 -0.00390 -1.93869 D30 0.21849 0.00081 0.00000 0.00095 0.00093 0.21942 D31 2.25456 -0.00057 0.00000 -0.00179 -0.00195 2.25260 D32 -0.24056 -0.00326 0.00000 -0.00762 -0.00774 -0.24830 D33 1.96941 -0.00301 0.00000 -0.00083 -0.00091 1.96850 D34 -2.00185 0.00250 0.00000 -0.00168 -0.00175 -2.00360 D35 0.22280 0.00115 0.00000 0.00125 0.00122 0.22402 D36 2.23305 0.00198 0.00000 -0.00289 -0.00284 2.23022 D37 0.15967 0.00022 0.00000 -0.00296 -0.00273 0.15694 D38 1.44828 0.00096 0.00000 0.00555 0.00536 1.45363 D39 -1.80708 0.00143 0.00000 -0.00498 -0.00516 -1.81224 D40 -0.02599 -0.00135 0.00000 0.00342 0.00329 -0.02270 D41 -1.94094 -0.00259 0.00000 -0.02166 -0.02185 -1.96279 D42 1.44356 0.00141 0.00000 0.00087 0.00074 1.44430 D43 -1.38086 0.00142 0.00000 0.01036 0.01044 -1.37042 D44 2.98737 0.00018 0.00000 -0.01472 -0.01470 2.97267 D45 0.08869 0.00418 0.00000 0.00781 0.00789 0.09659 D46 1.87536 0.00103 0.00000 0.02124 0.02132 1.89667 D47 -0.03960 -0.00021 0.00000 -0.00384 -0.00382 -0.04342 D48 -2.93827 0.00379 0.00000 0.01869 0.01877 -2.91951 D49 -0.14240 0.00093 0.00000 0.00536 0.00515 -0.13725 D50 1.77751 -0.00106 0.00000 0.01213 0.01216 1.78967 D51 -1.60213 -0.00509 0.00000 -0.00977 -0.00979 -1.61192 Item Value Threshold Converged? Maximum Force 0.051287 0.000450 NO RMS Force 0.009960 0.000300 NO Maximum Displacement 0.113094 0.001800 NO RMS Displacement 0.023363 0.001200 NO Predicted change in Energy=-2.714460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521803 1.482670 -0.026911 2 6 0 -0.957103 0.166152 -0.098776 3 6 0 -0.094471 -0.920407 -0.078858 4 6 0 1.291137 -0.788916 -0.011637 5 1 0 0.526088 1.809639 -0.176724 6 1 0 -1.252156 2.302114 0.002691 7 1 0 -2.042522 -0.028207 -0.089898 8 1 0 -0.529380 -1.932530 -0.044025 9 1 0 1.805629 0.139891 -0.279291 10 1 0 1.920556 -1.689243 0.018143 11 6 0 0.726913 1.467526 1.436632 12 1 0 1.137373 2.469288 1.252711 13 1 0 -0.327713 1.390160 1.716854 14 6 0 1.593465 0.375100 1.445958 15 1 0 1.302254 -0.624660 1.767496 16 1 0 2.677901 0.562921 1.360143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388477 0.000000 3 C 2.441329 1.387495 0.000000 4 C 2.906387 2.444245 1.393455 0.000000 5 H 1.107894 2.215171 2.801397 2.713861 0.000000 6 H 1.098080 2.158630 3.425131 4.002875 1.853881 7 H 2.144598 1.102719 2.142673 3.420247 3.159585 8 H 3.415251 2.142524 1.102158 2.150159 3.890431 9 H 2.698832 2.768748 2.185128 1.094998 2.106135 10 H 4.003520 3.425942 2.158900 1.098928 3.771563 11 C 1.923923 2.624302 2.945098 2.739956 1.661412 12 H 2.315969 3.393786 3.844548 3.498301 1.688813 13 H 1.756970 2.278341 2.935592 3.218187 2.119099 14 C 2.805426 2.989191 2.617734 1.889688 2.414600 15 H 3.314803 3.035301 2.333951 1.786734 3.210645 16 H 3.606655 3.936893 3.457894 2.373259 2.923451 6 7 8 9 10 6 H 0.000000 7 H 2.462447 0.000000 8 H 4.296137 2.432725 0.000000 9 H 3.755632 3.856475 3.130901 0.000000 10 H 5.098752 4.298453 2.462770 1.856718 0.000000 11 C 2.582526 3.498183 3.915482 2.422939 3.660885 12 H 2.701915 4.260494 4.882171 2.867000 4.408051 13 H 2.150491 2.866477 3.765850 3.177879 4.174093 14 C 3.727461 3.967609 3.471553 1.754088 2.531236 15 H 4.266797 3.872105 2.889120 2.242156 2.139128 16 H 4.506974 4.973374 4.299490 1.904615 2.728878 11 12 13 14 15 11 C 0.000000 12 H 1.098104 0.000000 13 H 1.093959 1.877877 0.000000 14 C 1.394415 2.151973 2.189670 0.000000 15 H 2.194933 3.140813 2.592076 1.089822 0.000000 16 H 2.151863 2.453366 3.137719 1.103921 1.862442 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 1.311940 0.708320 0.408666 2 6 0 1.339644 -0.562016 -0.151111 3 6 0 0.244327 -1.413726 -0.154552 4 6 0 -0.977426 -1.082079 0.427727 5 1 0 0.523195 1.079200 1.092596 6 1 0 2.193980 1.358700 0.339447 7 1 0 2.248916 -0.878005 -0.689037 8 1 0 0.324354 -2.365956 -0.703739 9 1 0 -1.073327 -0.291703 1.179477 10 1 0 -1.813324 -1.793659 0.377023 11 6 0 -0.307857 1.475961 -0.290236 12 1 0 -0.318120 2.353054 0.370395 13 1 0 0.515421 1.382992 -1.004600 14 6 0 -1.404772 0.615063 -0.285017 15 1 0 -1.547450 -0.186529 -1.009451 16 1 0 -2.288779 0.892765 0.315029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625034 4.3383178 2.5043026 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 145.0650546699 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984610 -0.005304 -0.003320 -0.174654 Ang= -20.13 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) = 0.209994644041 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 -0.005814285 -0.006971311 -0.029154513 2 6 -0.003024457 -0.002299750 -0.011820887 3 6 -0.002626374 -0.003884076 -0.011020516 4 6 -0.008013291 0.001686130 -0.021882641 5 1 -0.006600176 0.002490286 -0.056269847 6 1 -0.000304436 0.000482117 0.003002971 7 1 0.000066279 0.000173969 -0.000401851 8 1 0.000266298 0.000013827 0.000018515 9 1 0.005911685 -0.001803142 -0.047060744 10 1 0.000761865 0.000061438 0.002767170 11 6 0.007116144 -0.004411842 0.030815617 12 1 0.007540856 0.007831744 0.017446528 13 1 0.001126279 0.003526726 0.048258628 14 6 0.001536957 0.002079455 0.021994457 15 1 0.000831764 -0.000857909 0.046597255 16 1 0.001224892 0.001882338 0.006709859 ------------------------------------------------------------------- Cartesian Forces: Max 0.056269847 RMS 0.016931760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042596701 RMS 0.008231172 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 --- -0.09209 0.00516 0.01045 0.01348 0.01376 Eigenvalues --- 0.01563 0.01854 0.02286 0.02483 0.02915 Eigenvalues --- 0.03051 0.04088 0.04620 0.04802 0.05164 Eigenvalues --- 0.05874 0.06099 0.06784 0.07428 0.07687 Eigenvalues --- 0.09013 0.09419 0.10343 0.10783 0.12001 Eigenvalues --- 0.12208 0.16962 0.17453 0.21308 0.23591 Eigenvalues --- 0.27672 0.29871 0.33336 0.34424 0.36033 Eigenvalues --- 0.37185 0.37490 0.39673 0.40712 0.74853 Eigenvalues --- 0.75308 0.84657 Eigenvectors required to have negative eigenvalues: D41 A21 A17 A29 A34 1 0.23731 0.23722 -0.23550 -0.22992 0.22528 D46 D44 A22 A27 A19 1 -0.22389 0.20824 -0.19931 0.19193 0.18932 RFO step: Lambda0=2.303882833D-03 Lambda=-5.92436335D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02290031 RMS(Int)= 0.00038467 Iteration 2 RMS(Cart)= 0.00039210 RMS(Int)= 0.00017196 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62384 0.00374 0.00000 -0.00006 -0.00013 2.62371 R2 2.09362 0.00627 0.00000 -0.00621 -0.00623 2.08738 R3 2.07507 0.00064 0.00000 0.00002 0.00002 2.07509 R4 3.32019 0.04260 0.00000 0.14456 0.14446 3.46465 R5 2.62199 -0.00002 0.00000 -0.00131 -0.00145 2.62053 R6 2.08384 -0.00010 0.00000 -0.00036 -0.00036 2.08348 R7 2.63325 0.00304 0.00000 0.00241 0.00232 2.63557 R8 2.08278 -0.00012 0.00000 -0.00056 -0.00056 2.08222 R9 2.06925 0.00498 0.00000 -0.00306 -0.00305 2.06620 R10 2.07667 0.00046 0.00000 0.00049 0.00049 2.07717 R11 3.37644 0.04063 0.00000 0.13414 0.13404 3.51048 R12 3.13961 0.03171 0.00000 0.11570 0.11588 3.25550 R13 3.19139 0.02288 0.00000 0.08712 0.08733 3.27872 R14 3.31475 0.03669 0.00000 0.12947 0.12959 3.44434 R15 2.07511 0.00029 0.00000 0.00121 0.00081 2.07593 R16 2.06728 0.00563 0.00000 -0.00266 -0.00254 2.06475 R17 2.63506 0.00059 0.00000 0.00159 0.00174 2.63680 R18 2.05946 0.00542 0.00000 -0.00295 -0.00293 2.05653 R19 2.08611 0.00100 0.00000 -0.00048 -0.00048 2.08563 A1 2.17653 0.00126 0.00000 -0.00096 -0.00113 2.17539 A2 2.09492 -0.00085 0.00000 -0.00099 -0.00097 2.09395 A3 1.60688 0.00675 0.00000 0.01150 0.01150 1.61838 A4 1.99600 -0.00086 0.00000 -0.00085 -0.00083 1.99516 A5 1.61607 -0.00267 0.00000 0.01875 0.01870 1.63477 A6 1.65692 -0.00217 0.00000 -0.01697 -0.01688 1.64003 A7 2.14941 -0.00072 0.00000 -0.00767 -0.00797 2.14144 A8 2.06609 0.00019 0.00000 0.00218 0.00231 2.06840 A9 2.06442 0.00035 0.00000 0.00465 0.00477 2.06920 A10 2.14720 -0.00079 0.00000 -0.00750 -0.00783 2.13937 A11 2.06492 0.00045 0.00000 0.00498 0.00512 2.07004 A12 2.06861 0.00022 0.00000 0.00181 0.00195 2.07056 A13 2.13585 -0.00018 0.00000 -0.00356 -0.00419 2.13166 A14 2.08694 -0.00090 0.00000 -0.00407 -0.00417 2.08277 A15 1.63373 0.00681 0.00000 0.00957 0.00957 1.64330 A16 2.01800 -0.00057 0.00000 -0.00235 -0.00222 2.01578 A17 1.73401 0.00080 0.00000 0.04224 0.04221 1.77623 A18 1.61558 -0.00266 0.00000 -0.02095 -0.02098 1.59460 A19 1.49296 0.00213 0.00000 -0.01956 -0.01967 1.47329 A20 1.92110 -0.00115 0.00000 -0.03042 -0.03021 1.89088 A21 1.38625 -0.00079 0.00000 -0.04235 -0.04237 1.34388 A22 1.71811 0.00274 0.00000 0.03400 0.03401 1.75212 A23 1.81619 -0.00218 0.00000 -0.01252 -0.01226 1.80392 A24 2.05756 -0.00064 0.00000 0.00158 0.00170 2.05926 A25 2.07548 0.00081 0.00000 -0.00389 -0.00416 2.07131 A26 2.14359 -0.00011 0.00000 -0.00029 -0.00040 2.14319 A27 1.41876 -0.00250 0.00000 -0.03328 -0.03317 1.38559 A28 1.74532 -0.00220 0.00000 -0.01354 -0.01339 1.73193 A29 1.77164 0.00268 0.00000 0.04587 0.04582 1.81746 A30 1.39747 0.00266 0.00000 0.00124 0.00116 1.39862 A31 2.15868 -0.00106 0.00000 -0.00246 -0.00262 2.15606 A32 2.06765 0.00003 0.00000 -0.00519 -0.00538 2.06227 A33 2.02808 0.00032 0.00000 -0.00131 -0.00170 2.02638 A34 1.36149 -0.00258 0.00000 -0.04433 -0.04427 1.31721 D1 0.25302 0.00467 0.00000 0.03276 0.03273 0.28575 D2 -2.97679 0.00215 0.00000 0.02174 0.02174 -2.95505 D3 -3.08933 0.00175 0.00000 0.01499 0.01493 -3.07439 D4 -0.03595 -0.00076 0.00000 0.00396 0.00395 -0.03200 D5 -1.39796 0.00310 0.00000 0.00195 0.00199 -1.39597 D6 1.65542 0.00058 0.00000 -0.00908 -0.00900 1.64642 D7 -1.49408 -0.00666 0.00000 -0.03039 -0.03017 -1.52424 D8 -2.01561 -0.00169 0.00000 -0.00882 -0.00922 -2.02483 D9 1.83819 -0.00387 0.00000 -0.01349 -0.01326 1.82493 D10 1.31666 0.00109 0.00000 0.00807 0.00769 1.32434 D11 0.15210 -0.00016 0.00000 -0.00336 -0.00318 0.14892 D12 -0.36943 0.00480 0.00000 0.01821 0.01777 -0.35166 D13 1.94546 -0.00003 0.00000 -0.00335 -0.00330 1.94216 D14 -0.23422 -0.00164 0.00000 -0.00473 -0.00493 -0.23915 D15 -2.23667 -0.00027 0.00000 -0.00452 -0.00454 -2.24121 D16 -0.02304 -0.00091 0.00000 -0.00152 -0.00145 -0.02449 D17 3.04215 -0.00289 0.00000 -0.01243 -0.01238 3.02977 D18 -3.07649 0.00161 0.00000 0.00961 0.00966 -3.06683 D19 -0.01130 -0.00036 0.00000 -0.00129 -0.00127 -0.01258 D20 -0.34038 -0.00693 0.00000 -0.04746 -0.04737 -0.38775 D21 3.12355 -0.00072 0.00000 -0.01017 -0.01021 3.11334 D22 1.46530 -0.00147 0.00000 0.00899 0.00900 1.47430 D23 2.87776 -0.00496 0.00000 -0.03666 -0.03656 2.84120 D24 0.05851 0.00125 0.00000 0.00063 0.00059 0.05911 D25 -1.59973 0.00051 0.00000 0.01979 0.01980 -1.57993 D26 1.61669 0.00967 0.00000 0.04483 0.04464 1.66133 D27 -1.83544 0.00363 0.00000 0.00862 0.00849 -1.82695 D28 -0.13498 0.00089 0.00000 0.00570 0.00547 -0.12951 D29 -1.93869 -0.00108 0.00000 -0.00644 -0.00690 -1.94559 D30 0.21942 0.00051 0.00000 0.00001 0.00006 0.21948 D31 2.25260 -0.00051 0.00000 -0.00113 -0.00141 2.25120 D32 -0.24830 -0.00243 0.00000 -0.00688 -0.00707 -0.25537 D33 1.96850 -0.00220 0.00000 0.00258 0.00238 1.97088 D34 -2.00360 0.00175 0.00000 -0.00905 -0.00904 -2.01264 D35 0.22402 0.00075 0.00000 0.00037 0.00042 0.22444 D36 2.23022 0.00120 0.00000 -0.00532 -0.00513 2.22509 D37 0.15694 0.00005 0.00000 -0.00250 -0.00223 0.15472 D38 1.45363 0.00020 0.00000 0.01236 0.01225 1.46588 D39 -1.81224 0.00076 0.00000 -0.01244 -0.01267 -1.82491 D40 -0.02270 -0.00085 0.00000 0.00499 0.00485 -0.01785 D41 -1.96279 -0.00209 0.00000 -0.04212 -0.04227 -2.00506 D42 1.44430 0.00104 0.00000 -0.00135 -0.00145 1.44286 D43 -1.37042 0.00141 0.00000 0.01434 0.01435 -1.35607 D44 2.97267 0.00016 0.00000 -0.03277 -0.03277 2.93991 D45 0.09659 0.00329 0.00000 0.00800 0.00805 0.10464 D46 1.89667 0.00094 0.00000 0.03902 0.03903 1.93571 D47 -0.04342 -0.00030 0.00000 -0.00810 -0.00809 -0.05150 D48 -2.91951 0.00283 0.00000 0.03267 0.03274 -2.88677 D49 -0.13725 0.00082 0.00000 0.00526 0.00501 -0.13224 D50 1.78967 -0.00040 0.00000 0.02276 0.02290 1.81257 D51 -1.61192 -0.00350 0.00000 -0.01770 -0.01767 -1.62959 Item Value Threshold Converged? Maximum Force 0.042597 0.000450 NO RMS Force 0.008231 0.000300 NO Maximum Displacement 0.113614 0.001800 NO RMS Displacement 0.022983 0.001200 NO Predicted change in Energy=-2.233043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520229 1.476472 -0.043579 2 6 0 -0.963185 0.162647 -0.116610 3 6 0 -0.098993 -0.921617 -0.093179 4 6 0 1.286329 -0.776373 -0.023006 5 1 0 0.521725 1.798460 -0.219041 6 1 0 -1.246701 2.298863 -0.002130 7 1 0 -2.048928 -0.028326 -0.100519 8 1 0 -0.526559 -1.936098 -0.047137 9 1 0 1.791204 0.142597 -0.332983 10 1 0 1.920339 -1.673278 0.019533 11 6 0 0.729412 1.465085 1.458321 12 1 0 1.144026 2.462484 1.258160 13 1 0 -0.313694 1.397823 1.776468 14 6 0 1.593630 0.369619 1.464663 15 1 0 1.311329 -0.616739 1.827618 16 1 0 2.676461 0.559881 1.367928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388409 0.000000 3 C 2.435310 1.386725 0.000000 4 C 2.887800 2.439433 1.394682 0.000000 5 H 1.104596 2.211636 2.792839 2.693105 0.000000 6 H 1.098092 2.157987 3.420090 3.984188 1.850618 7 H 2.145829 1.102528 2.144825 3.418995 3.155860 8 H 3.412578 2.144808 1.101864 2.152233 3.882702 9 H 2.684343 2.762947 2.182407 1.093385 2.089602 10 H 3.985133 3.421091 2.157638 1.099189 3.750467 11 C 1.953826 2.653608 2.964752 2.743833 1.722735 12 H 2.331628 3.408750 3.850110 3.485947 1.735024 13 H 1.833415 2.351860 2.986885 3.244273 2.200111 14 C 2.822822 3.013398 2.638017 1.902864 2.454674 15 H 3.352240 3.092067 2.402378 1.857665 3.262740 16 H 3.612661 3.950782 3.468835 2.377550 2.948802 6 7 8 9 10 6 H 0.000000 7 H 2.463546 0.000000 8 H 4.295990 2.441322 0.000000 9 H 3.740028 3.850957 3.126453 0.000000 10 H 5.080208 4.298298 2.461875 1.854278 0.000000 11 C 2.594826 3.518441 3.925801 2.466808 3.652087 12 H 2.707522 4.271428 4.882845 2.886597 4.386500 13 H 2.201314 2.927117 3.806032 3.233569 4.184422 14 C 3.733758 3.984518 3.478085 1.822664 2.523602 15 H 4.288616 3.918580 2.938239 2.339886 2.180903 16 H 4.504699 4.983135 4.300193 1.962372 2.716043 11 12 13 14 15 11 C 0.000000 12 H 1.098533 0.000000 13 H 1.092617 1.878056 0.000000 14 C 1.395335 2.150551 2.189135 0.000000 15 H 2.192943 3.135902 2.588779 1.088270 0.000000 16 H 2.149085 2.445465 3.132105 1.103667 1.859929 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 1.060412 1.044206 0.414645 2 6 0 1.454309 -0.156389 -0.160764 3 6 0 0.648998 -1.285313 -0.163984 4 6 0 -0.609666 -1.311588 0.436193 5 1 0 0.223886 1.154178 1.127571 6 1 0 1.707068 1.928252 0.336517 7 1 0 2.406199 -0.186445 -0.716256 8 1 0 0.982052 -2.169280 -0.731243 9 1 0 -0.892542 -0.609482 1.225193 10 1 0 -1.214666 -2.227492 0.378654 11 6 0 -0.739270 1.331298 -0.289741 12 1 0 -0.990468 2.153246 0.394418 13 1 0 0.039136 1.505450 -1.036445 14 6 0 -1.537037 0.186538 -0.282482 15 1 0 -1.477815 -0.592315 -1.040249 16 1 0 -2.449321 0.191375 0.338643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686220 4.2493924 2.4916882 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 144.6624163531 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989245 -0.002855 -0.003968 -0.146187 Ang= -16.82 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) = 0.187338479647 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0087 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 -0.002936525 -0.004909515 -0.022585121 2 6 -0.001633116 -0.001176814 -0.008453669 3 6 -0.001334325 -0.002991861 -0.008213891 4 6 -0.005419169 0.004340005 -0.015343763 5 1 -0.005746655 0.001544755 -0.049312622 6 1 -0.000198071 0.000235472 0.003027141 7 1 0.000090112 0.000067324 -0.000489056 8 1 0.000157689 0.000054071 -0.000063100 9 1 0.005034409 -0.001196862 -0.041048757 10 1 0.000676493 0.000182404 0.002635784 11 6 0.003004507 -0.004695015 0.023233812 12 1 0.005939071 0.006659577 0.015476078 13 1 0.001682036 0.003079359 0.040927140 14 6 -0.000536661 -0.001425383 0.014328966 15 1 0.000268057 -0.000859233 0.040647075 16 1 0.000952148 0.001091717 0.005233984 ------------------------------------------------------------------- Cartesian Forces: Max 0.049312622 RMS 0.014174176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034062467 RMS 0.006658213 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09419 0.00513 0.01044 0.01341 0.01367 Eigenvalues --- 0.01561 0.01851 0.02279 0.02472 0.02906 Eigenvalues --- 0.03043 0.03847 0.04326 0.04720 0.05102 Eigenvalues --- 0.05823 0.06038 0.06757 0.07378 0.07626 Eigenvalues --- 0.08967 0.09348 0.10323 0.10721 0.11984 Eigenvalues --- 0.12187 0.16886 0.17357 0.21106 0.23332 Eigenvalues --- 0.27585 0.29764 0.33314 0.34410 0.36026 Eigenvalues --- 0.37181 0.37484 0.39652 0.40622 0.74772 Eigenvalues --- 0.75216 0.84606 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 -0.24136 0.24022 -0.23886 0.23274 -0.22851 D46 D44 A22 A27 A19 1 0.22616 -0.20927 0.20090 -0.19276 -0.19097 RFO step: Lambda0=2.801038029D-04 Lambda=-4.85476338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02204684 RMS(Int)= 0.00027443 Iteration 2 RMS(Cart)= 0.00025955 RMS(Int)= 0.00012295 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62371 0.00198 0.00000 -0.00755 -0.00759 2.61612 R2 2.08738 0.00381 0.00000 -0.00476 -0.00476 2.08263 R3 2.07509 0.00042 0.00000 -0.00025 -0.00025 2.07485 R4 3.46465 0.03406 0.00000 0.14781 0.14770 3.61235 R5 2.62053 -0.00026 0.00000 0.00535 0.00528 2.62581 R6 2.08348 -0.00011 0.00000 0.00002 0.00002 2.08350 R7 2.63557 0.00163 0.00000 -0.00488 -0.00490 2.63067 R8 2.08222 -0.00011 0.00000 -0.00012 -0.00012 2.08210 R9 2.06620 0.00351 0.00000 0.00167 0.00167 2.06787 R10 2.07717 0.00034 0.00000 0.00036 0.00036 2.07753 R11 3.51048 0.03210 0.00000 0.13543 0.13542 3.64590 R12 3.25550 0.02639 0.00000 0.12568 0.12572 3.38121 R13 3.27872 0.01915 0.00000 0.09404 0.09436 3.37308 R14 3.44434 0.02995 0.00000 0.13294 0.13296 3.57730 R15 2.07593 0.00042 0.00000 -0.00017 -0.00054 2.07538 R16 2.06475 0.00358 0.00000 -0.00127 -0.00124 2.06351 R17 2.63680 0.00077 0.00000 -0.00705 -0.00699 2.62981 R18 2.05653 0.00412 0.00000 0.00358 0.00358 2.06011 R19 2.08563 0.00066 0.00000 -0.00110 -0.00110 2.08452 A1 2.17539 0.00050 0.00000 -0.00294 -0.00299 2.17240 A2 2.09395 -0.00035 0.00000 0.00181 0.00185 2.09580 A3 1.61838 0.00419 0.00000 0.00666 0.00663 1.62500 A4 1.99516 -0.00051 0.00000 0.00015 0.00015 1.99532 A5 1.63477 -0.00071 0.00000 0.01083 0.01085 1.64562 A6 1.64003 -0.00203 0.00000 -0.01383 -0.01378 1.62625 A7 2.14144 -0.00051 0.00000 -0.00344 -0.00363 2.13782 A8 2.06840 0.00021 0.00000 0.00335 0.00342 2.07182 A9 2.06920 0.00012 0.00000 -0.00068 -0.00060 2.06860 A10 2.13937 -0.00046 0.00000 -0.00293 -0.00308 2.13629 A11 2.07004 0.00017 0.00000 -0.00039 -0.00033 2.06971 A12 2.07056 0.00017 0.00000 0.00261 0.00266 2.07322 A13 2.13166 -0.00055 0.00000 -0.00248 -0.00279 2.12888 A14 2.08277 -0.00055 0.00000 -0.00061 -0.00067 2.08210 A15 1.64330 0.00404 0.00000 0.00379 0.00382 1.64712 A16 2.01578 -0.00047 0.00000 -0.00399 -0.00388 2.01190 A17 1.77623 0.00283 0.00000 0.03307 0.03305 1.80928 A18 1.59460 -0.00260 0.00000 -0.01738 -0.01739 1.57721 A19 1.47329 0.00030 0.00000 -0.01100 -0.01114 1.46215 A20 1.89088 -0.00236 0.00000 -0.02610 -0.02582 1.86506 A21 1.34388 -0.00272 0.00000 -0.03238 -0.03240 1.31148 A22 1.75212 0.00318 0.00000 0.02214 0.02221 1.77433 A23 1.80392 -0.00173 0.00000 -0.00771 -0.00754 1.79638 A24 2.05926 -0.00065 0.00000 -0.00513 -0.00500 2.05426 A25 2.07131 0.00074 0.00000 0.00416 0.00405 2.07537 A26 2.14319 -0.00017 0.00000 -0.00088 -0.00099 2.14220 A27 1.38559 -0.00296 0.00000 -0.02180 -0.02181 1.36378 A28 1.73193 -0.00166 0.00000 -0.00712 -0.00694 1.72499 A29 1.81746 0.00377 0.00000 0.03450 0.03448 1.85194 A30 1.39862 0.00139 0.00000 -0.00366 -0.00371 1.39491 A31 2.15606 -0.00119 0.00000 -0.00676 -0.00688 2.14918 A32 2.06227 0.00014 0.00000 0.00190 0.00180 2.06407 A33 2.02638 0.00009 0.00000 -0.00226 -0.00238 2.02400 A34 1.31721 -0.00373 0.00000 -0.03377 -0.03375 1.28346 D1 0.28575 0.00415 0.00000 0.02242 0.02241 0.30815 D2 -2.95505 0.00212 0.00000 0.01323 0.01320 -2.94185 D3 -3.07439 0.00197 0.00000 0.01683 0.01682 -3.05758 D4 -0.03200 -0.00006 0.00000 0.00764 0.00762 -0.02439 D5 -1.39597 0.00202 0.00000 0.00489 0.00491 -1.39106 D6 1.64642 -0.00001 0.00000 -0.00430 -0.00429 1.64213 D7 -1.52424 -0.00494 0.00000 -0.01903 -0.01878 -1.54302 D8 -2.02483 -0.00112 0.00000 -0.00072 -0.00101 -2.02583 D9 1.82493 -0.00287 0.00000 -0.01393 -0.01369 1.81124 D10 1.32434 0.00094 0.00000 0.00438 0.00408 1.32842 D11 0.14892 -0.00025 0.00000 -0.00368 -0.00351 0.14542 D12 -0.35166 0.00357 0.00000 0.01463 0.01426 -0.33740 D13 1.94216 -0.00040 0.00000 -0.00541 -0.00545 1.93671 D14 -0.23915 -0.00129 0.00000 -0.00431 -0.00444 -0.24359 D15 -2.24121 -0.00049 0.00000 -0.00419 -0.00423 -2.24545 D16 -0.02449 -0.00062 0.00000 -0.00056 -0.00057 -0.02506 D17 3.02977 -0.00228 0.00000 -0.01003 -0.01004 3.01974 D18 -3.06683 0.00141 0.00000 0.00842 0.00839 -3.05844 D19 -0.01258 -0.00025 0.00000 -0.00106 -0.00107 -0.01364 D20 -0.38775 -0.00629 0.00000 -0.03602 -0.03601 -0.42376 D21 3.11334 -0.00103 0.00000 -0.01203 -0.01205 3.10129 D22 1.47430 -0.00028 0.00000 0.00592 0.00590 1.48020 D23 2.84120 -0.00463 0.00000 -0.02640 -0.02638 2.81482 D24 0.05911 0.00062 0.00000 -0.00241 -0.00242 0.05668 D25 -1.57993 0.00138 0.00000 0.01553 0.01552 -1.56441 D26 1.66133 0.00752 0.00000 0.03191 0.03180 1.69313 D27 -1.82695 0.00244 0.00000 0.00941 0.00934 -1.81761 D28 -0.12951 0.00078 0.00000 0.00528 0.00508 -0.12444 D29 -1.94559 -0.00106 0.00000 -0.00664 -0.00687 -1.95246 D30 0.21948 0.00023 0.00000 -0.00055 -0.00051 0.21897 D31 2.25120 -0.00053 0.00000 -0.00460 -0.00479 2.24641 D32 -0.25537 -0.00184 0.00000 -0.00577 -0.00588 -0.26125 D33 1.97088 -0.00135 0.00000 -0.00018 -0.00030 1.97057 D34 -2.01264 0.00087 0.00000 -0.00373 -0.00380 -2.01644 D35 0.22444 0.00034 0.00000 -0.00044 -0.00041 0.22403 D36 2.22509 0.00042 0.00000 -0.00612 -0.00611 2.21898 D37 0.15472 -0.00006 0.00000 -0.00309 -0.00287 0.15185 D38 1.46588 0.00032 0.00000 0.00416 0.00399 1.46987 D39 -1.82491 -0.00024 0.00000 -0.01010 -0.01017 -1.83508 D40 -0.01785 -0.00022 0.00000 0.00665 0.00652 -0.01133 D41 -2.00506 -0.00320 0.00000 -0.02896 -0.02910 -2.03416 D42 1.44286 0.00051 0.00000 -0.00103 -0.00115 1.44170 D43 -1.35607 0.00177 0.00000 0.01371 0.01378 -1.34229 D44 2.93991 -0.00121 0.00000 -0.02191 -0.02184 2.91807 D45 0.10464 0.00250 0.00000 0.00603 0.00611 0.11075 D46 1.93571 0.00244 0.00000 0.02881 0.02885 1.96455 D47 -0.05150 -0.00054 0.00000 -0.00680 -0.00677 -0.05828 D48 -2.88677 0.00318 0.00000 0.02113 0.02118 -2.86560 D49 -0.13224 0.00075 0.00000 0.00511 0.00490 -0.12734 D50 1.81257 0.00100 0.00000 0.02017 0.02010 1.83266 D51 -1.62959 -0.00263 0.00000 -0.00656 -0.00657 -1.63616 Item Value Threshold Converged? Maximum Force 0.034062 0.000450 NO RMS Force 0.006658 0.000300 NO Maximum Displacement 0.106486 0.001800 NO RMS Displacement 0.022092 0.001200 NO Predicted change in Energy=-1.862000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524380 1.472307 -0.064650 2 6 0 -0.968057 0.162769 -0.133961 3 6 0 -0.099854 -0.921796 -0.107289 4 6 0 1.282151 -0.769452 -0.038238 5 1 0 0.512230 1.790880 -0.260931 6 1 0 -1.247922 2.296287 -0.009316 7 1 0 -2.053180 -0.030776 -0.108664 8 1 0 -0.525384 -1.936411 -0.048626 9 1 0 1.782809 0.140330 -0.383292 10 1 0 1.919711 -1.663277 0.018647 11 6 0 0.736990 1.463259 1.483661 12 1 0 1.146743 2.459074 1.267790 13 1 0 -0.296217 1.404108 1.832033 14 6 0 1.596080 0.368449 1.486636 15 1 0 1.316433 -0.607453 1.883968 16 1 0 2.678014 0.553202 1.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384393 0.000000 3 C 2.431824 1.389521 0.000000 4 C 2.879190 2.437546 1.392090 0.000000 5 H 1.102078 2.204113 2.785115 2.682847 0.000000 6 H 1.097961 2.155402 3.418145 3.975030 1.848481 7 H 2.144393 1.102538 2.146951 3.416875 3.150070 8 H 3.408755 2.147043 1.101798 2.151531 3.874843 9 H 2.683061 2.762233 2.179154 1.094268 2.086542 10 H 3.976481 3.420078 2.155063 1.099382 3.740369 11 C 1.997099 2.686105 2.986624 2.756515 1.789261 12 H 2.354094 3.422032 3.856829 3.485315 1.784959 13 H 1.911574 2.420211 3.034693 3.273152 2.276769 14 C 2.849797 3.040302 2.661113 1.928370 2.500406 15 H 3.392802 3.143910 2.463693 1.929325 3.316524 16 H 3.630108 3.965915 3.477716 2.387468 2.984029 6 7 8 9 10 6 H 0.000000 7 H 2.464453 0.000000 8 H 4.294104 2.443196 0.000000 9 H 3.738093 3.849611 3.122917 0.000000 10 H 5.070781 4.297106 2.461223 1.852915 0.000000 11 C 2.619694 3.542977 3.936909 2.515829 3.649702 12 H 2.718809 4.281761 4.883569 2.916715 4.376255 13 H 2.256610 2.985316 3.840372 3.290464 4.196136 14 C 3.747370 4.002681 3.488556 1.893023 2.527377 15 H 4.311861 3.956946 2.982170 2.432520 2.226686 16 H 4.513587 4.993159 4.300185 2.017316 2.707806 11 12 13 14 15 11 C 0.000000 12 H 1.098246 0.000000 13 H 1.091961 1.874421 0.000000 14 C 1.391638 2.149537 2.184646 0.000000 15 H 2.187201 3.132420 2.578704 1.090165 0.000000 16 H 2.146441 2.447245 3.126881 1.103083 1.859652 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 0.917981 1.176217 0.421135 2 6 0 1.470533 0.054064 -0.172163 3 6 0 0.831659 -1.179874 -0.174815 4 6 0 -0.398070 -1.384484 0.444713 5 1 0 0.100888 1.152569 1.160307 6 1 0 1.419179 2.149037 0.332030 7 1 0 2.403235 0.165230 -0.749484 8 1 0 1.271983 -2.000242 -0.763942 9 1 0 -0.744767 -0.751906 1.267556 10 1 0 -0.875989 -2.372341 0.378588 11 6 0 -0.948826 1.215358 -0.287316 12 1 0 -1.293252 1.983801 0.417674 13 1 0 -0.239969 1.517456 -1.061033 14 6 0 -1.566717 -0.031550 -0.278090 15 1 0 -1.428190 -0.771171 -1.066907 16 1 0 -2.452474 -0.170817 0.364430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608346 4.1510517 2.4703528 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 144.1875404176 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997350 -0.002506 -0.005323 -0.072516 Ang= -8.34 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) = 0.168474589402 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0078 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 -0.003707807 -0.003602540 -0.020413162 2 6 -0.001134717 0.000466959 -0.005761315 3 6 0.000962334 -0.002908067 -0.006007505 4 6 -0.004862321 0.003332589 -0.014673047 5 1 -0.004891437 0.000900931 -0.041297830 6 1 -0.000167963 0.000147308 0.002840534 7 1 0.000084352 -0.000050318 -0.000435603 8 1 0.000051153 0.000079718 0.000066267 9 1 0.003723754 -0.001361054 -0.033563245 10 1 0.000585167 0.000281165 0.002558859 11 6 0.003799194 -0.005441348 0.020393421 12 1 0.004810621 0.005696615 0.012921143 13 1 0.001669933 0.002468226 0.033314232 14 6 -0.002083196 -0.000716969 0.013125289 15 1 0.000404451 0.000250407 0.033278147 16 1 0.000756483 0.000456379 0.003653814 ------------------------------------------------------------------- Cartesian Forces: Max 0.041297830 RMS 0.011868658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028049416 RMS 0.005505186 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09634 0.00510 0.01044 0.01337 0.01361 Eigenvalues --- 0.01562 0.01846 0.02286 0.02475 0.02884 Eigenvalues --- 0.02983 0.03453 0.04181 0.04706 0.05031 Eigenvalues --- 0.05786 0.05989 0.06734 0.07331 0.07580 Eigenvalues --- 0.08937 0.09264 0.10262 0.10673 0.11964 Eigenvalues --- 0.12169 0.16846 0.17306 0.20916 0.23091 Eigenvalues --- 0.27495 0.29689 0.33305 0.34380 0.36017 Eigenvalues --- 0.37178 0.37480 0.39625 0.40600 0.74718 Eigenvalues --- 0.75137 0.84589 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 0.23543 -0.23444 0.23211 -0.22584 0.22220 D46 D44 A22 A19 A27 1 -0.22055 0.20599 -0.19622 0.18843 0.18790 RFO step: Lambda0=8.252850495D-04 Lambda=-3.99320986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02212045 RMS(Int)= 0.00031236 Iteration 2 RMS(Cart)= 0.00032977 RMS(Int)= 0.00013094 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61612 0.00073 0.00000 -0.00241 -0.00246 2.61366 R2 2.08263 0.00321 0.00000 -0.00389 -0.00390 2.07872 R3 2.07485 0.00036 0.00000 -0.00010 -0.00010 2.07474 R4 3.61235 0.02805 0.00000 0.14232 0.14223 3.75458 R5 2.62581 0.00074 0.00000 0.00198 0.00189 2.62771 R6 2.08350 -0.00008 0.00000 -0.00021 -0.00021 2.08329 R7 2.63067 -0.00009 0.00000 -0.00085 -0.00088 2.62979 R8 2.08210 -0.00009 0.00000 -0.00033 -0.00033 2.08177 R9 2.06787 0.00241 0.00000 -0.00085 -0.00084 2.06702 R10 2.07753 0.00024 0.00000 0.00053 0.00053 2.07806 R11 3.64590 0.02651 0.00000 0.13341 0.13336 3.77926 R12 3.38121 0.02246 0.00000 0.12209 0.12217 3.50338 R13 3.37308 0.01623 0.00000 0.08841 0.08864 3.46172 R14 3.57730 0.02512 0.00000 0.13117 0.13123 3.70853 R15 2.07538 0.00051 0.00000 0.00101 0.00069 2.07607 R16 2.06351 0.00291 0.00000 -0.00044 -0.00038 2.06313 R17 2.62981 -0.00056 0.00000 -0.00214 -0.00206 2.62776 R18 2.06011 0.00260 0.00000 -0.00094 -0.00093 2.05918 R19 2.08452 0.00045 0.00000 -0.00018 -0.00018 2.08434 A1 2.17240 -0.00005 0.00000 -0.00384 -0.00395 2.16845 A2 2.09580 0.00001 0.00000 0.00118 0.00121 2.09701 A3 1.62500 0.00280 0.00000 0.00332 0.00331 1.62832 A4 1.99532 -0.00017 0.00000 0.00099 0.00103 1.99634 A5 1.64562 -0.00043 0.00000 0.01886 0.01886 1.66448 A6 1.62625 -0.00163 0.00000 -0.01519 -0.01514 1.61111 A7 2.13782 -0.00030 0.00000 -0.00527 -0.00552 2.13230 A8 2.07182 0.00022 0.00000 0.00304 0.00315 2.07497 A9 2.06860 -0.00007 0.00000 0.00135 0.00146 2.07006 A10 2.13629 -0.00022 0.00000 -0.00522 -0.00546 2.13083 A11 2.06971 -0.00004 0.00000 0.00169 0.00178 2.07150 A12 2.07322 0.00014 0.00000 0.00264 0.00273 2.07595 A13 2.12888 -0.00054 0.00000 -0.00394 -0.00432 2.12456 A14 2.08210 -0.00031 0.00000 -0.00210 -0.00219 2.07991 A15 1.64712 0.00270 0.00000 0.00067 0.00068 1.64780 A16 2.01190 -0.00031 0.00000 -0.00281 -0.00268 2.00922 A17 1.80928 0.00239 0.00000 0.04200 0.04198 1.85125 A18 1.57721 -0.00215 0.00000 -0.01988 -0.01990 1.55730 A19 1.46215 0.00009 0.00000 -0.01971 -0.01982 1.44234 A20 1.86506 -0.00211 0.00000 -0.03148 -0.03130 1.83376 A21 1.31148 -0.00237 0.00000 -0.04201 -0.04202 1.26946 A22 1.77433 0.00245 0.00000 0.03016 0.03019 1.80452 A23 1.79638 -0.00114 0.00000 -0.00858 -0.00840 1.78799 A24 2.05426 -0.00063 0.00000 -0.00119 -0.00105 2.05321 A25 2.07537 0.00077 0.00000 0.00072 0.00056 2.07592 A26 2.14220 -0.00020 0.00000 -0.00235 -0.00250 2.13969 A27 1.36378 -0.00223 0.00000 -0.02914 -0.02912 1.33465 A28 1.72499 -0.00115 0.00000 -0.00948 -0.00934 1.71565 A29 1.85194 0.00310 0.00000 0.04455 0.04453 1.89646 A30 1.39491 0.00078 0.00000 -0.00484 -0.00487 1.39004 A31 2.14918 -0.00091 0.00000 -0.00614 -0.00636 2.14282 A32 2.06407 0.00024 0.00000 -0.00112 -0.00129 2.06278 A33 2.02400 -0.00016 0.00000 -0.00290 -0.00310 2.02090 A34 1.28346 -0.00298 0.00000 -0.04292 -0.04293 1.24052 D1 0.30815 0.00306 0.00000 0.02618 0.02615 0.33430 D2 -2.94185 0.00141 0.00000 0.01679 0.01676 -2.92508 D3 -3.05758 0.00189 0.00000 0.01693 0.01691 -3.04067 D4 -0.02439 0.00023 0.00000 0.00754 0.00753 -0.01686 D5 -1.39106 0.00164 0.00000 0.00138 0.00141 -1.38965 D6 1.64213 -0.00001 0.00000 -0.00801 -0.00797 1.63416 D7 -1.54302 -0.00338 0.00000 -0.02008 -0.01983 -1.56285 D8 -2.02583 -0.00047 0.00000 -0.00242 -0.00272 -2.02856 D9 1.81124 -0.00228 0.00000 -0.01137 -0.01113 1.80011 D10 1.32842 0.00063 0.00000 0.00629 0.00597 1.33439 D11 0.14542 -0.00026 0.00000 -0.00342 -0.00325 0.14216 D12 -0.33740 0.00264 0.00000 0.01424 0.01385 -0.32355 D13 1.93671 -0.00071 0.00000 -0.00543 -0.00549 1.93121 D14 -0.24359 -0.00097 0.00000 -0.00422 -0.00437 -0.24796 D15 -2.24545 -0.00059 0.00000 -0.00538 -0.00539 -2.25084 D16 -0.02506 -0.00051 0.00000 -0.00064 -0.00062 -0.02568 D17 3.01974 -0.00190 0.00000 -0.01133 -0.01132 3.00841 D18 -3.05844 0.00112 0.00000 0.00863 0.00864 -3.04980 D19 -0.01364 -0.00027 0.00000 -0.00206 -0.00206 -0.01571 D20 -0.42376 -0.00483 0.00000 -0.04089 -0.04084 -0.46460 D21 3.10129 -0.00121 0.00000 -0.01327 -0.01330 3.08799 D22 1.48020 -0.00023 0.00000 0.00946 0.00943 1.48962 D23 2.81482 -0.00342 0.00000 -0.03012 -0.03006 2.78476 D24 0.05668 0.00020 0.00000 -0.00250 -0.00252 0.05416 D25 -1.56441 0.00118 0.00000 0.02023 0.02021 -1.54421 D26 1.69313 0.00552 0.00000 0.03439 0.03425 1.72738 D27 -1.81761 0.00204 0.00000 0.00796 0.00787 -1.80974 D28 -0.12444 0.00070 0.00000 0.00555 0.00532 -0.11912 D29 -1.95246 -0.00088 0.00000 -0.00821 -0.00844 -1.96090 D30 0.21897 0.00010 0.00000 -0.00127 -0.00120 0.21777 D31 2.24641 -0.00051 0.00000 -0.00431 -0.00456 2.24185 D32 -0.26125 -0.00136 0.00000 -0.00564 -0.00580 -0.26705 D33 1.97057 -0.00098 0.00000 0.00157 0.00142 1.97200 D34 -2.01644 0.00044 0.00000 -0.00852 -0.00858 -2.02502 D35 0.22403 0.00017 0.00000 -0.00106 -0.00098 0.22305 D36 2.21898 0.00000 0.00000 -0.00811 -0.00806 2.21092 D37 0.15185 -0.00010 0.00000 -0.00248 -0.00225 0.14959 D38 1.46987 -0.00018 0.00000 0.00592 0.00579 1.47567 D39 -1.83508 -0.00047 0.00000 -0.01413 -0.01423 -1.84931 D40 -0.01133 -0.00009 0.00000 0.00643 0.00630 -0.00504 D41 -2.03416 -0.00273 0.00000 -0.04047 -0.04057 -2.07473 D42 1.44170 0.00022 0.00000 -0.00415 -0.00424 1.43746 D43 -1.34229 0.00165 0.00000 0.01709 0.01711 -1.32517 D44 2.91807 -0.00098 0.00000 -0.02981 -0.02975 2.88831 D45 0.11075 0.00196 0.00000 0.00651 0.00657 0.11733 D46 1.96455 0.00208 0.00000 0.03754 0.03753 2.00209 D47 -0.05828 -0.00056 0.00000 -0.00936 -0.00933 -0.06761 D48 -2.86560 0.00239 0.00000 0.02696 0.02700 -2.83860 D49 -0.12734 0.00065 0.00000 0.00514 0.00490 -0.12244 D50 1.83266 0.00115 0.00000 0.02570 0.02570 1.85836 D51 -1.63616 -0.00166 0.00000 -0.00952 -0.00949 -1.64565 Item Value Threshold Converged? Maximum Force 0.028049 0.000450 NO RMS Force 0.005505 0.000300 NO Maximum Displacement 0.107810 0.001800 NO RMS Displacement 0.022185 0.001200 NO Predicted change in Energy=-1.534414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525058 1.469425 -0.084060 2 6 0 -0.972021 0.162167 -0.149125 3 6 0 -0.100245 -0.920732 -0.119314 4 6 0 1.280077 -0.756922 -0.052262 5 1 0 0.505878 1.782844 -0.305342 6 1 0 -1.244893 2.295506 -0.014589 7 1 0 -2.056597 -0.032229 -0.113685 8 1 0 -0.520768 -1.936303 -0.046137 9 1 0 1.772128 0.141096 -0.436833 10 1 0 1.922493 -1.646472 0.020240 11 6 0 0.739598 1.458652 1.504979 12 1 0 1.149740 2.451314 1.274000 13 1 0 -0.281970 1.409061 1.886928 14 6 0 1.593469 0.361142 1.505059 15 1 0 1.319640 -0.599245 1.941019 16 1 0 2.674696 0.542197 1.383628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383089 0.000000 3 C 2.427872 1.390523 0.000000 4 C 2.866382 2.434349 1.391624 0.000000 5 H 1.100012 2.198905 2.776926 2.667180 0.000000 6 H 1.097907 2.154924 3.415461 3.961592 1.847311 7 H 2.145101 1.102430 2.148670 3.415018 3.146030 8 H 3.405942 2.148910 1.101626 2.152678 3.866943 9 H 2.676933 2.759271 2.175794 1.093821 2.077503 10 H 3.963609 3.417319 2.153518 1.099660 3.724649 11 C 2.030890 2.710456 3.000855 2.761501 1.853911 12 H 2.369257 3.430357 3.856744 3.474009 1.831865 13 H 1.986839 2.485242 3.079929 3.300293 2.359336 14 C 2.870844 3.059028 2.674033 1.942557 2.545907 15 H 3.432674 3.193769 2.522775 1.999899 3.373825 16 H 3.640368 3.973952 3.478403 2.386304 3.015890 6 7 8 9 10 6 H 0.000000 7 H 2.467192 0.000000 8 H 4.293433 2.447209 0.000000 9 H 3.731245 3.846245 3.118590 0.000000 10 H 5.056950 4.296146 2.461286 1.851195 0.000000 11 C 2.635833 3.558301 3.939569 2.563729 3.639435 12 H 2.723785 4.286520 4.876940 2.941330 4.354413 13 H 2.308414 3.037939 3.871075 3.350660 4.204814 14 C 3.755981 4.012238 3.486325 1.962468 2.518622 15 H 4.333684 3.992780 3.020532 2.531211 2.269252 16 H 4.515781 4.995702 4.289310 2.071132 2.686058 11 12 13 14 15 11 C 0.000000 12 H 1.098610 0.000000 13 H 1.091763 1.873971 0.000000 14 C 1.390548 2.149210 2.182024 0.000000 15 H 2.182091 3.127249 2.569313 1.089673 0.000000 16 H 2.144579 2.445861 3.121960 1.102986 1.857350 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 0.870969 1.214021 0.428000 2 6 0 1.472603 0.129589 -0.184355 3 6 0 0.894178 -1.134917 -0.185607 4 6 0 -0.313080 -1.396233 0.455378 5 1 0 0.086197 1.135116 1.194768 6 1 0 1.308321 2.216132 0.328525 7 1 0 2.383773 0.293799 -0.782816 8 1 0 1.356139 -1.927152 -0.795962 9 1 0 -0.649972 -0.804093 1.311134 10 1 0 -0.752728 -2.401448 0.381176 11 6 0 -1.029969 1.165708 -0.285172 12 1 0 -1.395289 1.904880 0.440852 13 1 0 -0.378543 1.521334 -1.085872 14 6 0 -1.575396 -0.113371 -0.275616 15 1 0 -1.438037 -0.819344 -1.094224 16 1 0 -2.435692 -0.308004 0.386642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5587473 4.0758703 2.4597195 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 143.8284123469 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.001602 -0.005074 -0.026262 Ang= -3.07 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) = 0.152977297961 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0071 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 -0.002243920 -0.002152306 -0.015776420 2 6 -0.000366907 0.000434821 -0.003769198 3 6 0.000822321 -0.002113336 -0.004370868 4 6 -0.002983169 0.003575711 -0.010581318 5 1 -0.004092663 0.000626275 -0.035395280 6 1 -0.000093592 0.000003493 0.002597852 7 1 0.000089401 -0.000083364 -0.000454145 8 1 0.000003402 0.000097431 0.000037231 9 1 0.003199164 -0.000738442 -0.028123986 10 1 0.000533547 0.000281439 0.002199826 11 6 0.001572391 -0.004811888 0.015649213 12 1 0.003647851 0.004648658 0.011154567 13 1 0.001810369 0.002146108 0.027443488 14 6 -0.002533098 -0.001777552 0.008676758 15 1 -0.000006347 -0.000203332 0.028036228 16 1 0.000641252 0.000066286 0.002676053 ------------------------------------------------------------------- Cartesian Forces: Max 0.035395280 RMS 0.009772723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022099911 RMS 0.004436297 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09656 0.00505 0.01043 0.01322 0.01350 Eigenvalues --- 0.01560 0.01841 0.02282 0.02449 0.02881 Eigenvalues --- 0.02902 0.03177 0.04164 0.04685 0.04963 Eigenvalues --- 0.05736 0.05934 0.06706 0.07276 0.07524 Eigenvalues --- 0.08895 0.09184 0.10238 0.10611 0.11948 Eigenvalues --- 0.12147 0.16768 0.17229 0.20698 0.22803 Eigenvalues --- 0.27393 0.29589 0.33291 0.34363 0.36009 Eigenvalues --- 0.37174 0.37475 0.39605 0.40543 0.74650 Eigenvalues --- 0.75058 0.84552 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 -0.23648 0.23582 -0.23195 0.22632 -0.22305 D46 D44 A22 A19 A27 1 0.22094 -0.20644 0.19669 -0.18939 -0.18796 RFO step: Lambda0=1.938563810D-04 Lambda=-3.17908270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02150750 RMS(Int)= 0.00026972 Iteration 2 RMS(Cart)= 0.00026448 RMS(Int)= 0.00011731 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00027 0.00000 -0.00519 -0.00522 2.60843 R2 2.07872 0.00212 0.00000 -0.00320 -0.00320 2.07552 R3 2.07474 0.00023 0.00000 -0.00021 -0.00021 2.07453 R4 3.75458 0.02210 0.00000 0.14244 0.14232 3.89690 R5 2.62771 0.00043 0.00000 0.00451 0.00448 2.63219 R6 2.08329 -0.00009 0.00000 0.00001 0.00001 2.08330 R7 2.62979 -0.00023 0.00000 -0.00344 -0.00343 2.62636 R8 2.08177 -0.00009 0.00000 -0.00007 -0.00007 2.08170 R9 2.06702 0.00214 0.00000 0.00386 0.00386 2.07088 R10 2.07806 0.00023 0.00000 0.00045 0.00045 2.07850 R11 3.77926 0.02071 0.00000 0.13099 0.13102 3.91028 R12 3.50338 0.01848 0.00000 0.12933 0.12932 3.63270 R13 3.46172 0.01340 0.00000 0.09632 0.09664 3.55836 R14 3.70853 0.02009 0.00000 0.12937 0.12936 3.83789 R15 2.07607 0.00045 0.00000 -0.00095 -0.00128 2.07480 R16 2.06313 0.00189 0.00000 -0.00026 -0.00023 2.06290 R17 2.62776 0.00001 0.00000 -0.00580 -0.00577 2.62199 R18 2.05918 0.00259 0.00000 0.00594 0.00594 2.06512 R19 2.08434 0.00034 0.00000 -0.00042 -0.00042 2.08392 A1 2.16845 -0.00031 0.00000 -0.00511 -0.00516 2.16330 A2 2.09701 0.00019 0.00000 0.00241 0.00244 2.09944 A3 1.62832 0.00145 0.00000 -0.00022 -0.00028 1.62804 A4 1.99634 -0.00002 0.00000 0.00186 0.00188 1.99822 A5 1.66448 0.00053 0.00000 0.01812 0.01817 1.68266 A6 1.61111 -0.00145 0.00000 -0.01466 -0.01462 1.59650 A7 2.13230 -0.00004 0.00000 -0.00229 -0.00246 2.12985 A8 2.07497 0.00014 0.00000 0.00304 0.00310 2.07807 A9 2.07006 -0.00023 0.00000 -0.00155 -0.00148 2.06858 A10 2.13083 -0.00001 0.00000 -0.00212 -0.00225 2.12858 A11 2.07150 -0.00018 0.00000 -0.00118 -0.00114 2.07035 A12 2.07595 0.00008 0.00000 0.00236 0.00240 2.07835 A13 2.12456 -0.00067 0.00000 -0.00229 -0.00250 2.12206 A14 2.07991 -0.00009 0.00000 0.00015 0.00008 2.08000 A15 1.64780 0.00125 0.00000 -0.00436 -0.00433 1.64347 A16 2.00922 -0.00025 0.00000 -0.00478 -0.00469 2.00453 A17 1.85125 0.00304 0.00000 0.03726 0.03724 1.88849 A18 1.55730 -0.00189 0.00000 -0.01627 -0.01626 1.54104 A19 1.44234 -0.00081 0.00000 -0.01876 -0.01889 1.42345 A20 1.83376 -0.00261 0.00000 -0.03289 -0.03266 1.80111 A21 1.26946 -0.00292 0.00000 -0.03661 -0.03663 1.23283 A22 1.80452 0.00249 0.00000 0.02579 0.02588 1.83040 A23 1.78799 -0.00089 0.00000 -0.00625 -0.00613 1.78185 A24 2.05321 -0.00063 0.00000 -0.00504 -0.00491 2.04831 A25 2.07592 0.00081 0.00000 0.00534 0.00523 2.08115 A26 2.13969 -0.00030 0.00000 -0.00311 -0.00326 2.13643 A27 1.33465 -0.00228 0.00000 -0.02494 -0.02499 1.30966 A28 1.71565 -0.00072 0.00000 -0.00420 -0.00406 1.71159 A29 1.89646 0.00325 0.00000 0.03834 0.03836 1.93483 A30 1.39004 0.00015 0.00000 -0.00840 -0.00842 1.38162 A31 2.14282 -0.00107 0.00000 -0.01011 -0.01032 2.13250 A32 2.06278 0.00033 0.00000 0.00327 0.00315 2.06593 A33 2.02090 -0.00018 0.00000 -0.00244 -0.00251 2.01839 A34 1.24052 -0.00323 0.00000 -0.03754 -0.03756 1.20296 D1 0.33430 0.00264 0.00000 0.02280 0.02278 0.35708 D2 -2.92508 0.00134 0.00000 0.01466 0.01462 -2.91046 D3 -3.04067 0.00184 0.00000 0.01857 0.01859 -3.02208 D4 -0.01686 0.00055 0.00000 0.01043 0.01042 -0.00644 D5 -1.38965 0.00103 0.00000 0.00167 0.00169 -1.38796 D6 1.63416 -0.00027 0.00000 -0.00647 -0.00648 1.62768 D7 -1.56285 -0.00234 0.00000 -0.01481 -0.01452 -1.57736 D8 -2.02856 -0.00015 0.00000 0.00156 0.00130 -2.02725 D9 1.80011 -0.00161 0.00000 -0.01094 -0.01068 1.78943 D10 1.33439 0.00058 0.00000 0.00544 0.00515 1.33954 D11 0.14216 -0.00025 0.00000 -0.00336 -0.00320 0.13897 D12 -0.32355 0.00194 0.00000 0.01301 0.01263 -0.31092 D13 1.93121 -0.00080 0.00000 -0.00709 -0.00718 1.92403 D14 -0.24796 -0.00078 0.00000 -0.00433 -0.00447 -0.25243 D15 -2.25084 -0.00062 0.00000 -0.00601 -0.00601 -2.25685 D16 -0.02568 -0.00028 0.00000 0.00094 0.00090 -0.02478 D17 3.00841 -0.00146 0.00000 -0.00920 -0.00922 2.99919 D18 -3.04980 0.00099 0.00000 0.00876 0.00873 -3.04108 D19 -0.01571 -0.00019 0.00000 -0.00138 -0.00140 -0.01711 D20 -0.46460 -0.00413 0.00000 -0.03485 -0.03486 -0.49945 D21 3.08799 -0.00124 0.00000 -0.01425 -0.01425 3.07374 D22 1.48962 0.00024 0.00000 0.00688 0.00684 1.49646 D23 2.78476 -0.00294 0.00000 -0.02447 -0.02447 2.76029 D24 0.05416 -0.00005 0.00000 -0.00387 -0.00387 0.05029 D25 -1.54421 0.00143 0.00000 0.01726 0.01722 -1.52698 D26 1.72738 0.00402 0.00000 0.02515 0.02511 1.75248 D27 -1.80974 0.00127 0.00000 0.00638 0.00636 -1.80339 D28 -0.11912 0.00054 0.00000 0.00478 0.00459 -0.11453 D29 -1.96090 -0.00072 0.00000 -0.00816 -0.00822 -1.96913 D30 0.21777 -0.00004 0.00000 -0.00143 -0.00135 0.21641 D31 2.24185 -0.00051 0.00000 -0.00687 -0.00703 2.23482 D32 -0.26705 -0.00103 0.00000 -0.00520 -0.00535 -0.27241 D33 1.97200 -0.00063 0.00000 0.00040 0.00026 1.97226 D34 -2.02502 0.00011 0.00000 -0.00499 -0.00512 -2.03014 D35 0.22305 -0.00002 0.00000 -0.00135 -0.00127 0.22178 D36 2.21092 -0.00034 0.00000 -0.00828 -0.00833 2.20258 D37 0.14959 -0.00010 0.00000 -0.00255 -0.00234 0.14725 D38 1.47567 -0.00007 0.00000 0.00370 0.00354 1.47921 D39 -1.84931 -0.00079 0.00000 -0.01357 -0.01358 -1.86289 D40 -0.00504 0.00015 0.00000 0.00790 0.00778 0.00274 D41 -2.07473 -0.00293 0.00000 -0.03318 -0.03326 -2.10799 D42 1.43746 -0.00003 0.00000 -0.00359 -0.00370 1.43377 D43 -1.32517 0.00165 0.00000 0.01627 0.01634 -1.30883 D44 2.88831 -0.00143 0.00000 -0.02481 -0.02469 2.86362 D45 0.11733 0.00147 0.00000 0.00478 0.00487 0.12219 D46 2.00209 0.00252 0.00000 0.03481 0.03481 2.03690 D47 -0.06761 -0.00056 0.00000 -0.00627 -0.00622 -0.07383 D48 -2.83860 0.00234 0.00000 0.02332 0.02334 -2.81526 D49 -0.12244 0.00053 0.00000 0.00458 0.00438 -0.11806 D50 1.85836 0.00163 0.00000 0.02488 0.02475 1.88311 D51 -1.64565 -0.00110 0.00000 -0.00289 -0.00289 -1.64854 Item Value Threshold Converged? Maximum Force 0.022100 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.101824 0.001800 NO RMS Displacement 0.021548 0.001200 NO Predicted change in Energy=-1.244504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528377 1.468512 -0.105266 2 6 0 -0.974469 0.163527 -0.162810 3 6 0 -0.098298 -0.918809 -0.130740 4 6 0 1.279577 -0.748251 -0.068007 5 1 0 0.496172 1.777913 -0.351992 6 1 0 -1.245292 2.295454 -0.019527 7 1 0 -2.057893 -0.034689 -0.115258 8 1 0 -0.516707 -1.934020 -0.042525 9 1 0 1.767883 0.138400 -0.487912 10 1 0 1.925990 -1.633763 0.020261 11 6 0 0.743654 1.454725 1.526760 12 1 0 1.149125 2.445533 1.283133 13 1 0 -0.266147 1.413508 1.939406 14 6 0 1.591079 0.356088 1.523555 15 1 0 1.317758 -0.591210 1.994902 16 1 0 2.672114 0.528581 1.390528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380324 0.000000 3 C 2.425885 1.392895 0.000000 4 C 2.860791 2.433321 1.389808 0.000000 5 H 1.098319 2.191989 2.770316 2.660051 0.000000 6 H 1.097794 2.153831 3.414594 3.954928 1.846911 7 H 2.144559 1.102433 2.149865 3.413226 3.140831 8 H 3.403131 2.150284 1.101591 2.152518 3.860070 9 H 2.681124 2.761669 2.174372 1.095862 2.079356 10 H 3.957750 3.417080 2.152140 1.099897 3.717860 11 C 2.069241 2.733822 3.014938 2.771930 1.922344 12 H 2.386678 3.436270 3.856669 3.470281 1.883002 13 H 2.062152 2.546268 3.123040 3.330491 2.442217 14 C 2.895279 3.076190 2.686270 1.962056 2.595781 15 H 3.472949 3.237229 2.575051 2.069229 3.434480 16 H 3.655682 3.980414 3.476259 2.386793 3.054820 6 7 8 9 10 6 H 0.000000 7 H 2.469626 0.000000 8 H 4.291832 2.447040 0.000000 9 H 3.735169 3.847778 3.116512 0.000000 10 H 5.049492 4.294966 2.461882 1.850352 0.000000 11 C 2.655887 3.572568 3.941415 2.615465 3.634035 12 H 2.729960 4.288585 4.869584 2.973604 4.340394 13 H 2.360926 3.086952 3.898304 3.413949 4.215975 14 C 3.766596 4.019131 3.484245 2.030923 2.516260 15 H 4.354306 4.019641 3.052787 2.626654 2.314318 16 H 4.522850 4.995761 4.276286 2.120946 2.666470 11 12 13 14 15 11 C 0.000000 12 H 1.097935 0.000000 13 H 1.091638 1.870499 0.000000 14 C 1.387495 2.149164 2.177237 0.000000 15 H 2.175914 3.123598 2.555530 1.092816 0.000000 16 H 2.143656 2.450660 3.117329 1.102763 1.858354 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 0.859253 1.229477 0.435283 2 6 0 1.473642 0.167679 -0.197495 3 6 0 0.922828 -1.111679 -0.197065 4 6 0 -0.264100 -1.401359 0.465395 5 1 0 0.108620 1.119193 1.229444 6 1 0 1.257743 2.246297 0.323777 7 1 0 2.363995 0.357241 -0.819343 8 1 0 1.385314 -1.885542 -0.830109 9 1 0 -0.578268 -0.839585 1.352312 10 1 0 -0.691687 -2.411346 0.382516 11 6 0 -1.079902 1.140392 -0.281307 12 1 0 -1.441646 1.863029 0.461929 13 1 0 -0.478174 1.527399 -1.105821 14 6 0 -1.585000 -0.151866 -0.271935 15 1 0 -1.464475 -0.830085 -1.120309 16 1 0 -2.421738 -0.382473 0.408342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449411 4.0031881 2.4456432 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 143.4432927948 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.001783 -0.005459 -0.012888 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.140436453848 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0065 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 -0.001984285 -0.001349458 -0.012721648 2 6 -0.000099806 0.000710038 -0.002284626 3 6 0.001569448 -0.001686555 -0.003137655 4 6 -0.002113255 0.002922114 -0.009724239 5 1 -0.003200402 0.000542928 -0.029347560 6 1 -0.000058990 -0.000065247 0.002222994 7 1 0.000067560 -0.000108008 -0.000377252 8 1 -0.000024223 0.000101903 0.000128536 9 1 0.002014945 -0.001037205 -0.021904110 10 1 0.000403776 0.000284961 0.001966501 11 6 0.001179699 -0.004588783 0.012907756 12 1 0.002985582 0.004113893 0.009001717 13 1 0.001368857 0.001711295 0.021754487 14 6 -0.002855398 -0.002152145 0.008100144 15 1 0.000313858 0.000867332 0.021701930 16 1 0.000432632 -0.000267063 0.001713023 ------------------------------------------------------------------- Cartesian Forces: Max 0.029347560 RMS 0.007891771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017391860 RMS 0.003544766 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09673 0.00501 0.01042 0.01317 0.01343 Eigenvalues --- 0.01559 0.01835 0.02286 0.02454 0.02646 Eigenvalues --- 0.02876 0.03140 0.04137 0.04659 0.04885 Eigenvalues --- 0.05703 0.05881 0.06680 0.07221 0.07476 Eigenvalues --- 0.08854 0.09101 0.10189 0.10559 0.11933 Eigenvalues --- 0.12126 0.16718 0.17178 0.20480 0.22526 Eigenvalues --- 0.27268 0.29561 0.33282 0.34329 0.36002 Eigenvalues --- 0.37169 0.37470 0.39570 0.40523 0.74586 Eigenvalues --- 0.74999 0.84540 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 -0.23359 0.23306 -0.22821 0.22308 -0.22020 D46 D44 A22 A19 A27 1 0.21764 -0.20477 0.19405 -0.18713 -0.18525 RFO step: Lambda0=2.164515143D-04 Lambda=-2.44185249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02160904 RMS(Int)= 0.00026719 Iteration 2 RMS(Cart)= 0.00028638 RMS(Int)= 0.00011715 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00004 0.00000 -0.00245 -0.00248 2.60595 R2 2.07552 0.00180 0.00000 -0.00216 -0.00215 2.07337 R3 2.07453 0.00016 0.00000 -0.00003 -0.00003 2.07450 R4 3.89690 0.01739 0.00000 0.13696 0.13688 4.03379 R5 2.63219 0.00063 0.00000 0.00258 0.00252 2.63471 R6 2.08330 -0.00006 0.00000 -0.00008 -0.00008 2.08321 R7 2.62636 -0.00095 0.00000 -0.00309 -0.00312 2.62323 R8 2.08170 -0.00007 0.00000 -0.00010 -0.00010 2.08161 R9 2.07088 0.00102 0.00000 0.00067 0.00067 2.07155 R10 2.07850 0.00017 0.00000 0.00041 0.00041 2.07891 R11 3.91028 0.01636 0.00000 0.13149 0.13148 4.04175 R12 3.63270 0.01522 0.00000 0.13009 0.13011 3.76281 R13 3.55836 0.01096 0.00000 0.09380 0.09405 3.65241 R14 3.83789 0.01616 0.00000 0.12964 0.12966 3.96755 R15 2.07480 0.00083 0.00000 0.00073 0.00043 2.07522 R16 2.06290 0.00156 0.00000 0.00190 0.00194 2.06484 R17 2.62199 -0.00002 0.00000 -0.00305 -0.00299 2.61899 R18 2.06512 0.00104 0.00000 0.00063 0.00063 2.06575 R19 2.08392 0.00018 0.00000 -0.00020 -0.00020 2.08372 A1 2.16330 -0.00046 0.00000 -0.00529 -0.00534 2.15796 A2 2.09944 0.00028 0.00000 0.00134 0.00133 2.10077 A3 1.62804 0.00070 0.00000 -0.00227 -0.00230 1.62574 A4 1.99822 0.00010 0.00000 0.00238 0.00241 2.00063 A5 1.68266 0.00084 0.00000 0.02497 0.02500 1.70766 A6 1.59650 -0.00124 0.00000 -0.01614 -0.01610 1.58040 A7 2.12985 0.00007 0.00000 -0.00279 -0.00298 2.12687 A8 2.07807 0.00010 0.00000 0.00263 0.00271 2.08078 A9 2.06858 -0.00027 0.00000 -0.00066 -0.00058 2.06800 A10 2.12858 0.00008 0.00000 -0.00388 -0.00407 2.12451 A11 2.07035 -0.00023 0.00000 -0.00023 -0.00017 2.07018 A12 2.07835 0.00005 0.00000 0.00297 0.00303 2.08139 A13 2.12206 -0.00054 0.00000 -0.00355 -0.00371 2.11835 A14 2.08000 -0.00002 0.00000 0.00005 -0.00001 2.07998 A15 1.64347 0.00059 0.00000 -0.00660 -0.00656 1.63691 A16 2.00453 -0.00012 0.00000 -0.00261 -0.00251 2.00202 A17 1.88849 0.00244 0.00000 0.03770 0.03768 1.92617 A18 1.54104 -0.00148 0.00000 -0.01717 -0.01718 1.52387 A19 1.42345 -0.00108 0.00000 -0.02559 -0.02566 1.39779 A20 1.80111 -0.00237 0.00000 -0.03729 -0.03711 1.76400 A21 1.23283 -0.00241 0.00000 -0.03760 -0.03761 1.19522 A22 1.83040 0.00208 0.00000 0.02949 0.02951 1.85991 A23 1.78185 -0.00059 0.00000 -0.00686 -0.00671 1.77514 A24 2.04831 -0.00046 0.00000 -0.00258 -0.00242 2.04588 A25 2.08115 0.00073 0.00000 0.00270 0.00253 2.08368 A26 2.13643 -0.00037 0.00000 -0.00337 -0.00351 2.13292 A27 1.30966 -0.00190 0.00000 -0.02884 -0.02887 1.28079 A28 1.71159 -0.00054 0.00000 -0.00617 -0.00605 1.70554 A29 1.93483 0.00260 0.00000 0.04003 0.04004 1.97486 A30 1.38162 -0.00006 0.00000 -0.00958 -0.00959 1.37204 A31 2.13250 -0.00074 0.00000 -0.00843 -0.00864 2.12385 A32 2.06593 0.00031 0.00000 0.00219 0.00207 2.06799 A33 2.01839 -0.00031 0.00000 -0.00339 -0.00342 2.01497 A34 1.20296 -0.00250 0.00000 -0.03846 -0.03850 1.16447 D1 0.35708 0.00198 0.00000 0.02477 0.02475 0.38184 D2 -2.91046 0.00102 0.00000 0.01707 0.01703 -2.89343 D3 -3.02208 0.00156 0.00000 0.01682 0.01683 -3.00525 D4 -0.00644 0.00059 0.00000 0.00912 0.00911 0.00267 D5 -1.38796 0.00055 0.00000 -0.00314 -0.00311 -1.39107 D6 1.62768 -0.00041 0.00000 -0.01085 -0.01083 1.61685 D7 -1.57736 -0.00153 0.00000 -0.01618 -0.01590 -1.59326 D8 -2.02725 0.00004 0.00000 -0.00045 -0.00074 -2.02800 D9 1.78943 -0.00116 0.00000 -0.00859 -0.00832 1.78111 D10 1.33954 0.00042 0.00000 0.00714 0.00683 1.34637 D11 0.13897 -0.00019 0.00000 -0.00268 -0.00252 0.13644 D12 -0.31092 0.00139 0.00000 0.01305 0.01263 -0.29829 D13 1.92403 -0.00085 0.00000 -0.00716 -0.00724 1.91679 D14 -0.25243 -0.00063 0.00000 -0.00507 -0.00523 -0.25766 D15 -2.25685 -0.00063 0.00000 -0.00728 -0.00725 -2.26410 D16 -0.02478 -0.00020 0.00000 0.00091 0.00089 -0.02389 D17 2.99919 -0.00116 0.00000 -0.01027 -0.01028 2.98890 D18 -3.04108 0.00073 0.00000 0.00834 0.00833 -3.03275 D19 -0.01711 -0.00022 0.00000 -0.00284 -0.00285 -0.01996 D20 -0.49945 -0.00304 0.00000 -0.03295 -0.03294 -0.53239 D21 3.07374 -0.00120 0.00000 -0.01600 -0.01603 3.05771 D22 1.49646 0.00018 0.00000 0.00739 0.00734 1.50380 D23 2.76029 -0.00206 0.00000 -0.02150 -0.02148 2.73880 D24 0.05029 -0.00022 0.00000 -0.00456 -0.00457 0.04573 D25 -1.52698 0.00115 0.00000 0.01883 0.01880 -1.50818 D26 1.75248 0.00276 0.00000 0.02297 0.02288 1.77536 D27 -1.80339 0.00102 0.00000 0.00734 0.00726 -1.79612 D28 -0.11453 0.00048 0.00000 0.00534 0.00514 -0.10939 D29 -1.96913 -0.00053 0.00000 -0.00770 -0.00774 -1.97686 D30 0.21641 -0.00008 0.00000 -0.00249 -0.00242 0.21399 D31 2.23482 -0.00042 0.00000 -0.00657 -0.00676 2.22806 D32 -0.27241 -0.00079 0.00000 -0.00561 -0.00581 -0.27821 D33 1.97226 -0.00050 0.00000 0.00137 0.00126 1.97352 D34 -2.03014 -0.00015 0.00000 -0.00832 -0.00844 -2.03859 D35 0.22178 -0.00007 0.00000 -0.00231 -0.00223 0.21956 D36 2.20258 -0.00054 0.00000 -0.01085 -0.01094 2.19165 D37 0.14725 -0.00006 0.00000 -0.00181 -0.00162 0.14563 D38 1.47921 -0.00025 0.00000 0.00320 0.00306 1.48227 D39 -1.86289 -0.00078 0.00000 -0.01510 -0.01518 -1.87807 D40 0.00274 0.00005 0.00000 0.00594 0.00584 0.00858 D41 -2.10799 -0.00248 0.00000 -0.03648 -0.03653 -2.14452 D42 1.43377 -0.00028 0.00000 -0.00807 -0.00814 1.42563 D43 -1.30883 0.00142 0.00000 0.01782 0.01786 -1.29097 D44 2.86362 -0.00112 0.00000 -0.02460 -0.02451 2.83911 D45 0.12219 0.00109 0.00000 0.00382 0.00388 0.12608 D46 2.03690 0.00209 0.00000 0.03706 0.03704 2.07394 D47 -0.07383 -0.00045 0.00000 -0.00536 -0.00533 -0.07916 D48 -2.81526 0.00176 0.00000 0.02305 0.02307 -2.79220 D49 -0.11806 0.00046 0.00000 0.00497 0.00476 -0.11330 D50 1.88311 0.00145 0.00000 0.02523 0.02516 1.90827 D51 -1.64854 -0.00057 0.00000 -0.00123 -0.00121 -1.64975 Item Value Threshold Converged? Maximum Force 0.017392 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.099399 0.001800 NO RMS Displacement 0.021669 0.001200 NO Predicted change in Energy=-9.794724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528283 1.468018 -0.125158 2 6 0 -0.975162 0.164349 -0.174339 3 6 0 -0.095559 -0.916893 -0.141394 4 6 0 1.279825 -0.737560 -0.085395 5 1 0 0.489070 1.772653 -0.400831 6 1 0 -1.242063 2.295878 -0.023772 7 1 0 -2.057428 -0.036214 -0.113206 8 1 0 -0.510829 -1.931729 -0.036296 9 1 0 1.760269 0.136955 -0.539363 10 1 0 1.931558 -1.617627 0.019368 11 6 0 0.744010 1.449690 1.547386 12 1 0 1.148282 2.437739 1.289939 13 1 0 -0.253988 1.418160 1.991146 14 6 0 1.585222 0.348287 1.542165 15 1 0 1.315403 -0.582739 2.047501 16 1 0 2.665840 0.512530 1.396756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379012 0.000000 3 C 2.423905 1.394228 0.000000 4 C 2.852264 2.430292 1.388156 0.000000 5 H 1.097180 2.186759 2.764553 2.650653 0.000000 6 H 1.097776 2.153444 3.413239 3.945309 1.847366 7 H 2.145027 1.102389 2.150655 3.410266 3.136778 8 H 3.400953 2.151326 1.101538 2.152880 3.854235 9 H 2.679695 2.759815 2.170961 1.096216 2.076209 10 H 3.948786 3.414965 2.150832 1.100114 3.708279 11 C 2.101539 2.751725 3.026148 2.781571 1.991193 12 H 2.398692 3.438230 3.853493 3.462856 1.932771 13 H 2.134588 2.604123 3.166275 3.363292 2.529694 14 C 2.915590 3.088007 2.694453 1.980223 2.646809 15 H 3.510731 3.277408 2.625593 2.138804 3.496430 16 H 3.664915 3.980762 3.469075 2.383387 3.091529 6 7 8 9 10 6 H 0.000000 7 H 2.472139 0.000000 8 H 4.290398 2.447623 0.000000 9 H 3.733735 3.845310 3.112943 0.000000 10 H 5.038775 4.293070 2.463131 1.849345 0.000000 11 C 2.670030 3.579599 3.939119 2.666567 3.626782 12 H 2.731247 4.285537 4.858374 3.002413 4.321327 13 H 2.409684 3.129839 3.924059 3.478820 4.228537 14 C 3.773434 4.019575 3.476125 2.099538 2.510713 15 H 4.372327 4.042689 3.081738 2.721715 2.358806 16 H 4.524371 4.989024 4.256673 2.170177 2.640821 11 12 13 14 15 11 C 0.000000 12 H 1.098161 0.000000 13 H 1.092664 1.870185 0.000000 14 C 1.385912 2.149498 2.174604 0.000000 15 H 2.169648 3.118512 2.543572 1.093150 0.000000 16 H 2.143453 2.453737 3.114299 1.102658 1.856546 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 0.852509 1.238746 0.443262 2 6 0 1.472343 0.195732 -0.212179 3 6 0 0.942449 -1.093871 -0.209519 4 6 0 -0.223832 -1.402418 0.477187 5 1 0 0.139968 1.101773 1.266261 6 1 0 1.218270 2.266566 0.321127 7 1 0 2.340687 0.406064 -0.857933 8 1 0 1.397138 -1.852365 -0.866277 9 1 0 -0.506501 -0.867267 1.391189 10 1 0 -0.648162 -2.413330 0.386352 11 6 0 -1.118290 1.121166 -0.276872 12 1 0 -1.472419 1.827493 0.485788 13 1 0 -0.566134 1.535475 -1.123859 14 6 0 -1.592024 -0.181247 -0.269858 15 1 0 -1.497331 -0.831432 -1.143511 16 1 0 -2.404443 -0.441626 0.428736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312534 3.9431032 2.4373141 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 143.1218454078 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001779 -0.005530 -0.009574 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.130570635489 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0061 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 -0.001345718 -0.001046210 -0.009105804 2 6 -0.000132754 0.001319211 -0.001255943 3 6 0.001411994 -0.001464971 -0.002084535 4 6 -0.000985583 0.001435365 -0.007622115 5 1 -0.002511998 0.000537253 -0.024172381 6 1 0.000029500 -0.000134731 0.001834398 7 1 0.000047308 -0.000082289 -0.000301110 8 1 -0.000026107 0.000097871 0.000129427 9 1 0.001676558 -0.000367743 -0.016689869 10 1 0.000350412 0.000230677 0.001554737 11 6 0.000191901 -0.004152076 0.009748359 12 1 0.002125321 0.003272041 0.007445884 13 1 0.001553003 0.001459226 0.016633951 14 6 -0.002695804 -0.000845172 0.006212717 15 1 -0.000019164 0.000144207 0.016674466 16 1 0.000331132 -0.000402659 0.000997817 ------------------------------------------------------------------- Cartesian Forces: Max 0.024172381 RMS 0.006170125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012924512 RMS 0.002730318 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09662 0.00481 0.01039 0.01276 0.01322 Eigenvalues --- 0.01557 0.01826 0.02281 0.02392 0.02559 Eigenvalues --- 0.02864 0.03099 0.04117 0.04620 0.04820 Eigenvalues --- 0.05655 0.05821 0.06654 0.07166 0.07424 Eigenvalues --- 0.08808 0.09023 0.10163 0.10496 0.11919 Eigenvalues --- 0.12103 0.16650 0.17126 0.20233 0.22240 Eigenvalues --- 0.27141 0.29502 0.33272 0.34310 0.35996 Eigenvalues --- 0.37164 0.37465 0.39545 0.40504 0.74539 Eigenvalues --- 0.74937 0.84522 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 0.23157 -0.23108 0.22532 -0.22089 0.21823 D46 D44 A22 R11 A19 1 -0.21456 0.20358 -0.19170 0.18529 0.18505 RFO step: Lambda0=1.489048779D-04 Lambda=-1.77768223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02131948 RMS(Int)= 0.00029459 Iteration 2 RMS(Cart)= 0.00029900 RMS(Int)= 0.00013810 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60595 -0.00039 0.00000 -0.00156 -0.00158 2.60437 R2 2.07337 0.00143 0.00000 -0.00221 -0.00216 2.07121 R3 2.07450 0.00005 0.00000 0.00016 0.00016 2.07466 R4 4.03379 0.01292 0.00000 0.13122 0.13109 4.16488 R5 2.63471 0.00106 0.00000 0.00401 0.00399 2.63870 R6 2.08321 -0.00005 0.00000 -0.00020 -0.00020 2.08301 R7 2.62323 -0.00070 0.00000 -0.00209 -0.00209 2.62115 R8 2.08161 -0.00007 0.00000 -0.00006 -0.00006 2.08155 R9 2.07155 0.00122 0.00000 0.00480 0.00478 2.07633 R10 2.07891 0.00017 0.00000 0.00026 0.00026 2.07917 R11 4.04175 0.01229 0.00000 0.12603 0.12607 4.16783 R12 3.76281 0.01210 0.00000 0.13501 0.13497 3.89778 R13 3.65241 0.00876 0.00000 0.10454 0.10488 3.75729 R14 3.96755 0.01230 0.00000 0.12121 0.12120 4.08875 R15 2.07522 0.00067 0.00000 -0.00197 -0.00233 2.07289 R16 2.06484 0.00075 0.00000 -0.00102 -0.00101 2.06382 R17 2.61899 -0.00010 0.00000 -0.00343 -0.00341 2.61559 R18 2.06575 0.00147 0.00000 0.00642 0.00643 2.07218 R19 2.08372 0.00013 0.00000 -0.00020 -0.00020 2.08353 A1 2.15796 -0.00034 0.00000 -0.00631 -0.00636 2.15160 A2 2.10077 0.00022 0.00000 0.00071 0.00066 2.10143 A3 1.62574 0.00014 0.00000 -0.00414 -0.00424 1.62150 A4 2.00063 0.00007 0.00000 0.00305 0.00308 2.00371 A5 1.70766 0.00109 0.00000 0.03368 0.03378 1.74144 A6 1.58040 -0.00102 0.00000 -0.01895 -0.01891 1.56149 A7 2.12687 0.00026 0.00000 -0.00170 -0.00184 2.12503 A8 2.08078 -0.00001 0.00000 0.00222 0.00227 2.08304 A9 2.06800 -0.00033 0.00000 -0.00138 -0.00132 2.06668 A10 2.12451 0.00010 0.00000 -0.00195 -0.00208 2.12244 A11 2.07018 -0.00021 0.00000 -0.00125 -0.00122 2.06896 A12 2.08139 0.00003 0.00000 0.00194 0.00198 2.08336 A13 2.11835 -0.00052 0.00000 0.00154 0.00148 2.11983 A14 2.07998 0.00018 0.00000 0.00122 0.00117 2.08115 A15 1.63691 -0.00007 0.00000 -0.01297 -0.01294 1.62397 A16 2.00202 -0.00006 0.00000 -0.00644 -0.00638 1.99564 A17 1.92617 0.00207 0.00000 0.03297 0.03292 1.95909 A18 1.52387 -0.00106 0.00000 -0.01196 -0.01192 1.51195 A19 1.39779 -0.00138 0.00000 -0.03499 -0.03507 1.36272 A20 1.76400 -0.00241 0.00000 -0.04749 -0.04723 1.71677 A21 1.19522 -0.00197 0.00000 -0.03299 -0.03299 1.16222 A22 1.85991 0.00182 0.00000 0.03430 0.03436 1.89427 A23 1.77514 -0.00038 0.00000 -0.00565 -0.00555 1.76959 A24 2.04588 -0.00049 0.00000 -0.00389 -0.00377 2.04211 A25 2.08368 0.00074 0.00000 0.00368 0.00343 2.08711 A26 2.13292 -0.00038 0.00000 -0.00526 -0.00547 2.12745 A27 1.28079 -0.00157 0.00000 -0.03297 -0.03311 1.24769 A28 1.70554 -0.00013 0.00000 -0.00108 -0.00096 1.70457 A29 1.97486 0.00197 0.00000 0.03623 0.03627 2.01114 A30 1.37204 -0.00031 0.00000 -0.01321 -0.01322 1.35882 A31 2.12385 -0.00070 0.00000 -0.01174 -0.01198 2.11187 A32 2.06799 0.00032 0.00000 0.00422 0.00413 2.07212 A33 2.01497 -0.00023 0.00000 -0.00152 -0.00147 2.01350 A34 1.16447 -0.00198 0.00000 -0.03520 -0.03522 1.12924 D1 0.38184 0.00163 0.00000 0.03076 0.03074 0.41258 D2 -2.89343 0.00091 0.00000 0.02304 0.02299 -2.87044 D3 -3.00525 0.00136 0.00000 0.01827 0.01830 -2.98695 D4 0.00267 0.00064 0.00000 0.01055 0.01055 0.01322 D5 -1.39107 0.00028 0.00000 -0.00613 -0.00611 -1.39718 D6 1.61685 -0.00044 0.00000 -0.01385 -0.01386 1.60298 D7 -1.59326 -0.00099 0.00000 -0.01935 -0.01895 -1.61221 D8 -2.02800 0.00012 0.00000 -0.00356 -0.00389 -2.03189 D9 1.78111 -0.00076 0.00000 -0.00729 -0.00693 1.77418 D10 1.34637 0.00035 0.00000 0.00850 0.00813 1.35451 D11 0.13644 -0.00015 0.00000 -0.00254 -0.00235 0.13410 D12 -0.29829 0.00096 0.00000 0.01325 0.01271 -0.28558 D13 1.91679 -0.00067 0.00000 -0.00755 -0.00763 1.90916 D14 -0.25766 -0.00052 0.00000 -0.00570 -0.00592 -0.26358 D15 -2.26410 -0.00051 0.00000 -0.00834 -0.00826 -2.27236 D16 -0.02389 -0.00001 0.00000 0.00304 0.00298 -0.02091 D17 2.98890 -0.00083 0.00000 -0.00825 -0.00828 2.98062 D18 -3.03275 0.00068 0.00000 0.01044 0.01039 -3.02235 D19 -0.01996 -0.00014 0.00000 -0.00085 -0.00087 -0.02083 D20 -0.53239 -0.00220 0.00000 -0.02862 -0.02863 -0.56103 D21 3.05771 -0.00114 0.00000 -0.01760 -0.01759 3.04013 D22 1.50380 0.00010 0.00000 0.00328 0.00324 1.50704 D23 2.73880 -0.00136 0.00000 -0.01703 -0.01705 2.72176 D24 0.04573 -0.00030 0.00000 -0.00601 -0.00600 0.03973 D25 -1.50818 0.00094 0.00000 0.01487 0.01483 -1.49336 D26 1.77536 0.00150 0.00000 0.01251 0.01258 1.78794 D27 -1.79612 0.00055 0.00000 0.00368 0.00373 -1.79239 D28 -0.10939 0.00032 0.00000 0.00349 0.00336 -0.10603 D29 -1.97686 -0.00020 0.00000 -0.00711 -0.00697 -1.98383 D30 0.21399 -0.00010 0.00000 -0.00049 -0.00041 0.21358 D31 2.22806 -0.00032 0.00000 -0.00795 -0.00803 2.22003 D32 -0.27821 -0.00061 0.00000 -0.00575 -0.00602 -0.28424 D33 1.97352 -0.00034 0.00000 0.00246 0.00232 1.97583 D34 -2.03859 -0.00023 0.00000 -0.00427 -0.00446 -2.04304 D35 0.21956 -0.00012 0.00000 -0.00011 -0.00001 0.21955 D36 2.19165 -0.00056 0.00000 -0.00812 -0.00826 2.18338 D37 0.14563 -0.00002 0.00000 -0.00143 -0.00123 0.14440 D38 1.48227 -0.00019 0.00000 0.00853 0.00833 1.49060 D39 -1.87807 -0.00081 0.00000 -0.01949 -0.01952 -1.89759 D40 0.00858 0.00005 0.00000 0.00805 0.00797 0.01655 D41 -2.14452 -0.00202 0.00000 -0.03168 -0.03169 -2.17621 D42 1.42563 -0.00035 0.00000 -0.00734 -0.00741 1.41822 D43 -1.29097 0.00112 0.00000 0.01588 0.01596 -1.27501 D44 2.83911 -0.00095 0.00000 -0.02384 -0.02370 2.81541 D45 0.12608 0.00072 0.00000 0.00049 0.00058 0.12666 D46 2.07394 0.00191 0.00000 0.04543 0.04541 2.11936 D47 -0.07916 -0.00016 0.00000 0.00570 0.00575 -0.07341 D48 -2.79220 0.00151 0.00000 0.03004 0.03003 -2.76216 D49 -0.11330 0.00033 0.00000 0.00310 0.00294 -0.11035 D50 1.90827 0.00137 0.00000 0.02483 0.02472 1.93299 D51 -1.64975 -0.00012 0.00000 0.00261 0.00261 -1.64714 Item Value Threshold Converged? Maximum Force 0.012925 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.104766 0.001800 NO RMS Displacement 0.021377 0.001200 NO Predicted change in Energy=-7.380692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526891 1.469260 -0.143137 2 6 0 -0.974007 0.166220 -0.182403 3 6 0 -0.090934 -0.914979 -0.151504 4 6 0 1.282959 -0.730310 -0.104332 5 1 0 0.479678 1.769375 -0.456270 6 1 0 -1.237728 2.297182 -0.022505 7 1 0 -2.054600 -0.036774 -0.104078 8 1 0 -0.504206 -1.928773 -0.030062 9 1 0 1.762479 0.132313 -0.587225 10 1 0 1.939049 -1.605311 0.015961 11 6 0 0.740737 1.445530 1.563967 12 1 0 1.143018 2.430644 1.297562 13 1 0 -0.241098 1.423502 2.041734 14 6 0 1.576123 0.341967 1.558190 15 1 0 1.304835 -0.574575 2.095573 16 1 0 2.656752 0.496228 1.403037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378175 0.000000 3 C 2.423782 1.396339 0.000000 4 C 2.848713 2.429764 1.387050 0.000000 5 H 1.096039 2.181355 2.761202 2.649065 0.000000 6 H 1.097860 2.153164 3.413173 3.940338 1.848301 7 H 2.145590 1.102281 2.151623 3.408855 3.131897 8 H 3.399989 2.152421 1.101509 2.153088 3.850452 9 H 2.688095 2.766475 2.172973 1.098746 2.083915 10 H 3.944510 3.415196 2.150682 1.100251 3.706923 11 C 2.126417 2.761664 3.034225 2.794907 2.062617 12 H 2.405923 3.435070 3.849107 3.460711 1.988271 13 H 2.203958 2.657950 3.209569 3.401066 2.622817 14 C 2.930524 3.092525 2.698527 1.999925 2.701432 15 H 3.541794 3.306217 2.667096 2.205519 3.561866 16 H 3.670562 3.975542 3.458017 2.379887 3.133302 6 7 8 9 10 6 H 0.000000 7 H 2.474122 0.000000 8 H 4.289150 2.447215 0.000000 9 H 3.742567 3.851249 3.113899 0.000000 10 H 5.032181 4.292314 2.465003 1.847796 0.000000 11 C 2.675169 3.576801 3.934048 2.719582 3.624901 12 H 2.725498 4.275220 4.845663 3.036195 4.308724 13 H 2.453094 3.166339 3.949597 3.548650 4.246235 14 C 3.773489 4.011076 3.465051 2.163674 2.510394 15 H 4.381538 4.051358 3.102387 2.811856 2.406123 16 H 4.521348 4.975171 4.233918 2.212080 2.618309 11 12 13 14 15 11 C 0.000000 12 H 1.096928 0.000000 13 H 1.092129 1.866521 0.000000 14 C 1.384108 2.148972 2.169291 0.000000 15 H 2.163709 3.113575 2.526880 1.096553 0.000000 16 H 2.144339 2.458554 3.108908 1.102555 1.858469 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 0.848501 1.245367 0.452371 2 6 0 1.467824 0.218734 -0.227210 3 6 0 0.955444 -1.080190 -0.222216 4 6 0 -0.190312 -1.406946 0.487983 5 1 0 0.181873 1.084560 1.307386 6 1 0 1.183663 2.282181 0.318276 7 1 0 2.312185 0.446894 -0.898047 8 1 0 1.399866 -1.823902 -0.902439 9 1 0 -0.447033 -0.898551 1.427595 10 1 0 -0.614584 -2.417207 0.388384 11 6 0 -1.146589 1.107426 -0.270287 12 1 0 -1.492082 1.799537 0.507446 13 1 0 -0.647891 1.545171 -1.137711 14 6 0 -1.595698 -0.201793 -0.268455 15 1 0 -1.525038 -0.824385 -1.168351 16 1 0 -2.385980 -0.489885 0.444347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5052425 3.8997609 2.4316855 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 142.8268118354 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002305 -0.005259 -0.007339 Ang= -1.07 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) = 0.123135716190 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000747497 -0.001176926 -0.005606521 2 6 0.000587424 0.000787879 -0.000566365 3 6 0.001231349 -0.000152225 -0.001509511 4 6 -0.000189773 0.000968633 -0.006351155 5 1 -0.001602660 0.000637289 -0.019354185 6 1 0.000130701 -0.000186774 0.001357691 7 1 0.000017781 -0.000076981 -0.000184888 8 1 -0.000007992 0.000101567 0.000126886 9 1 0.000357568 -0.000650287 -0.011521548 10 1 0.000150097 0.000086058 0.001291889 11 6 -0.000278545 -0.003774716 0.006718539 12 1 0.001839166 0.003415356 0.005632327 13 1 0.000384527 0.001167058 0.012538821 14 6 -0.002330083 -0.001478454 0.005774045 15 1 0.000375402 0.000897184 0.011197998 16 1 0.000082534 -0.000564660 0.000455978 ------------------------------------------------------------------- Cartesian Forces: Max 0.019354185 RMS 0.004625803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009212773 RMS 0.002017966 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 --- -0.09641 0.00500 0.01039 0.01274 0.01300 Eigenvalues --- 0.01544 0.01816 0.02186 0.02353 0.02475 Eigenvalues --- 0.02852 0.03097 0.04097 0.04563 0.04768 Eigenvalues --- 0.05619 0.05750 0.06634 0.07113 0.07364 Eigenvalues --- 0.08753 0.08951 0.10121 0.10429 0.11903 Eigenvalues --- 0.12078 0.16576 0.17080 0.19964 0.21971 Eigenvalues --- 0.27001 0.29483 0.33264 0.34276 0.35989 Eigenvalues --- 0.37156 0.37460 0.39510 0.40488 0.74476 Eigenvalues --- 0.74892 0.84509 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 0.23043 -0.22998 0.22330 -0.21968 0.21714 D46 D44 A22 R11 A19 1 -0.21221 0.20259 -0.19007 0.18958 0.18360 RFO step: Lambda0=6.974794731D-05 Lambda=-1.20403368D-02. 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)= 0.02144474 RMS(Int)= 0.00029055 Iteration 2 RMS(Cart)= 0.00030363 RMS(Int)= 0.00014679 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60437 -0.00069 0.00000 -0.00042 -0.00043 2.60394 R2 2.07121 0.00139 0.00000 -0.00008 0.00002 2.07124 R3 2.07466 -0.00008 0.00000 0.00014 0.00014 2.07479 R4 4.16488 0.00921 0.00000 0.12388 0.12385 4.28873 R5 2.63870 0.00008 0.00000 -0.00038 -0.00048 2.63822 R6 2.08301 -0.00002 0.00000 0.00005 0.00005 2.08306 R7 2.62115 -0.00123 0.00000 -0.00463 -0.00472 2.61642 R8 2.08155 -0.00008 0.00000 0.00016 0.00016 2.08171 R9 2.07633 0.00007 0.00000 -0.00019 -0.00020 2.07613 R10 2.07917 0.00016 0.00000 -0.00002 -0.00002 2.07915 R11 4.16783 0.00869 0.00000 0.12478 0.12476 4.29259 R12 3.89778 0.00919 0.00000 0.13659 0.13656 4.03434 R13 3.75729 0.00672 0.00000 0.10574 0.10604 3.86333 R14 4.08875 0.00894 0.00000 0.12368 0.12367 4.21242 R15 2.07289 0.00147 0.00000 0.00130 0.00093 2.07382 R16 2.06382 0.00113 0.00000 0.00594 0.00596 2.06978 R17 2.61559 0.00034 0.00000 -0.00119 -0.00109 2.61449 R18 2.07218 0.00008 0.00000 0.00121 0.00122 2.07340 R19 2.08353 -0.00006 0.00000 -0.00068 -0.00068 2.08284 A1 2.15160 -0.00033 0.00000 -0.00599 -0.00607 2.14552 A2 2.10143 0.00022 0.00000 -0.00050 -0.00061 2.10082 A3 1.62150 -0.00019 0.00000 -0.00431 -0.00439 1.61711 A4 2.00371 0.00003 0.00000 0.00233 0.00236 2.00607 A5 1.74144 0.00144 0.00000 0.04214 0.04222 1.78366 A6 1.56149 -0.00096 0.00000 -0.02137 -0.02132 1.54016 A7 2.12503 0.00037 0.00000 -0.00148 -0.00163 2.12340 A8 2.08304 -0.00009 0.00000 0.00145 0.00152 2.08456 A9 2.06668 -0.00033 0.00000 -0.00076 -0.00069 2.06599 A10 2.12244 0.00021 0.00000 -0.00419 -0.00444 2.11800 A11 2.06896 -0.00023 0.00000 -0.00024 -0.00016 2.06880 A12 2.08336 -0.00005 0.00000 0.00289 0.00298 2.08634 A13 2.11983 -0.00054 0.00000 -0.00530 -0.00530 2.11453 A14 2.08115 0.00017 0.00000 0.00229 0.00226 2.08341 A15 1.62397 -0.00025 0.00000 -0.01202 -0.01194 1.61203 A16 1.99564 0.00017 0.00000 0.00106 0.00110 1.99673 A17 1.95909 0.00149 0.00000 0.02950 0.02948 1.98857 A18 1.51195 -0.00076 0.00000 -0.01264 -0.01267 1.49928 A19 1.36272 -0.00160 0.00000 -0.04216 -0.04217 1.32054 A20 1.71677 -0.00213 0.00000 -0.05314 -0.05286 1.66390 A21 1.16222 -0.00143 0.00000 -0.02864 -0.02866 1.13356 A22 1.89427 0.00159 0.00000 0.03618 0.03611 1.93037 A23 1.76959 -0.00028 0.00000 -0.00721 -0.00706 1.76253 A24 2.04211 -0.00032 0.00000 -0.00458 -0.00444 2.03766 A25 2.08711 0.00067 0.00000 0.00157 0.00125 2.08836 A26 2.12745 -0.00048 0.00000 -0.00320 -0.00338 2.12407 A27 1.24769 -0.00149 0.00000 -0.03660 -0.03664 1.21104 A28 1.70457 -0.00025 0.00000 -0.00578 -0.00564 1.69893 A29 2.01114 0.00137 0.00000 0.03055 0.03054 2.04168 A30 1.35882 -0.00021 0.00000 -0.01360 -0.01360 1.34522 A31 2.11187 -0.00029 0.00000 -0.00687 -0.00700 2.10487 A32 2.07212 0.00023 0.00000 0.00462 0.00455 2.07667 A33 2.01350 -0.00033 0.00000 -0.00261 -0.00249 2.01101 A34 1.12924 -0.00134 0.00000 -0.02938 -0.02941 1.09984 D1 0.41258 0.00125 0.00000 0.03265 0.03263 0.44520 D2 -2.87044 0.00084 0.00000 0.02603 0.02599 -2.84445 D3 -2.98695 0.00090 0.00000 0.01308 0.01308 -2.97387 D4 0.01322 0.00050 0.00000 0.00646 0.00644 0.01966 D5 -1.39718 -0.00031 0.00000 -0.01430 -0.01427 -1.41146 D6 1.60298 -0.00071 0.00000 -0.02092 -0.02091 1.58207 D7 -1.61221 -0.00071 0.00000 -0.02334 -0.02302 -1.63523 D8 -2.03189 -0.00011 0.00000 -0.00954 -0.00997 -2.04186 D9 1.77418 -0.00041 0.00000 -0.00446 -0.00412 1.77006 D10 1.35451 0.00019 0.00000 0.00933 0.00893 1.36343 D11 0.13410 -0.00003 0.00000 -0.00102 -0.00083 0.13327 D12 -0.28558 0.00057 0.00000 0.01277 0.01222 -0.27336 D13 1.90916 -0.00060 0.00000 -0.00719 -0.00719 1.90197 D14 -0.26358 -0.00048 0.00000 -0.00755 -0.00783 -0.27141 D15 -2.27236 -0.00043 0.00000 -0.00891 -0.00878 -2.28114 D16 -0.02091 0.00005 0.00000 0.00399 0.00397 -0.01694 D17 2.98062 -0.00054 0.00000 -0.00851 -0.00853 2.97209 D18 -3.02235 0.00043 0.00000 0.01038 0.01037 -3.01199 D19 -0.02083 -0.00016 0.00000 -0.00212 -0.00214 -0.02296 D20 -0.56103 -0.00140 0.00000 -0.02402 -0.02405 -0.58508 D21 3.04013 -0.00095 0.00000 -0.01947 -0.01953 3.02059 D22 1.50704 0.00006 0.00000 0.00166 0.00163 1.50867 D23 2.72176 -0.00079 0.00000 -0.01117 -0.01117 2.71058 D24 0.03973 -0.00034 0.00000 -0.00662 -0.00665 0.03308 D25 -1.49336 0.00067 0.00000 0.01451 0.01451 -1.47884 D26 1.78794 0.00080 0.00000 0.00971 0.00954 1.79747 D27 -1.79239 0.00038 0.00000 0.00578 0.00562 -1.78678 D28 -0.10603 0.00030 0.00000 0.00605 0.00587 -0.10016 D29 -1.98383 0.00006 0.00000 -0.00367 -0.00358 -1.98742 D30 0.21358 -0.00014 0.00000 -0.00557 -0.00556 0.20802 D31 2.22003 -0.00009 0.00000 -0.00607 -0.00620 2.21382 D32 -0.28424 -0.00051 0.00000 -0.00706 -0.00738 -0.29162 D33 1.97583 -0.00039 0.00000 0.00426 0.00415 1.97998 D34 -2.04304 -0.00040 0.00000 -0.01017 -0.01028 -2.05333 D35 0.21955 -0.00016 0.00000 -0.00562 -0.00559 0.21395 D36 2.18338 -0.00067 0.00000 -0.01537 -0.01555 2.16783 D37 0.14440 0.00005 0.00000 -0.00033 -0.00017 0.14422 D38 1.49060 -0.00012 0.00000 0.00846 0.00816 1.49877 D39 -1.89759 -0.00061 0.00000 -0.01970 -0.01992 -1.91751 D40 0.01655 -0.00018 0.00000 0.00172 0.00170 0.01826 D41 -2.17621 -0.00159 0.00000 -0.02939 -0.02940 -2.20561 D42 1.41822 -0.00055 0.00000 -0.01668 -0.01670 1.40153 D43 -1.27501 0.00075 0.00000 0.01183 0.01187 -1.26315 D44 2.81541 -0.00066 0.00000 -0.01928 -0.01924 2.79617 D45 0.12666 0.00038 0.00000 -0.00657 -0.00653 0.12012 D46 2.11936 0.00140 0.00000 0.04156 0.04155 2.16091 D47 -0.07341 -0.00001 0.00000 0.01045 0.01044 -0.06296 D48 -2.76216 0.00103 0.00000 0.02316 0.02315 -2.73901 D49 -0.11035 0.00031 0.00000 0.00595 0.00577 -0.10459 D50 1.93299 0.00096 0.00000 0.01989 0.01987 1.95286 D51 -1.64714 0.00008 0.00000 0.00941 0.00940 -1.63774 Item Value Threshold Converged? Maximum Force 0.009213 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.107404 0.001800 NO RMS Displacement 0.021518 0.001200 NO Predicted change in Energy=-5.258029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519418 1.468883 -0.158993 2 6 0 -0.969058 0.166689 -0.188213 3 6 0 -0.085942 -0.914271 -0.162113 4 6 0 1.284957 -0.723790 -0.125568 5 1 0 0.475004 1.763941 -0.513106 6 1 0 -1.226709 2.297384 -0.021946 7 1 0 -2.048226 -0.036105 -0.091469 8 1 0 -0.497452 -1.926729 -0.023915 9 1 0 1.753953 0.129656 -0.634172 10 1 0 1.946987 -1.592060 0.009896 11 6 0 0.733718 1.441776 1.581408 12 1 0 1.135908 2.424758 1.305148 13 1 0 -0.235055 1.431367 2.092305 14 6 0 1.565403 0.336137 1.577340 15 1 0 1.297272 -0.566531 2.140489 16 1 0 2.644823 0.480395 1.407416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377947 0.000000 3 C 2.422257 1.396084 0.000000 4 C 2.839841 2.424348 1.384551 0.000000 5 H 1.096052 2.177633 2.758745 2.644809 0.000000 6 H 1.097933 2.152647 3.411118 3.930228 1.849764 7 H 2.146346 1.102310 2.150982 3.403554 3.128039 8 H 3.398368 2.152163 1.101595 2.152760 3.847859 9 H 2.680958 2.759537 2.167449 1.098638 2.078763 10 H 3.934596 3.411124 2.149833 1.100240 3.701758 11 C 2.144780 2.767102 3.043462 2.811994 2.134880 12 H 2.407802 3.429269 3.846411 3.461577 2.044387 13 H 2.269496 2.709046 3.256785 3.445881 2.720837 14 C 2.940144 3.093442 2.704839 2.025337 2.756367 15 H 3.568037 3.331174 2.708538 2.271541 3.626126 16 H 3.666492 3.962901 3.444646 2.376833 3.169228 6 7 8 9 10 6 H 0.000000 7 H 2.474853 0.000000 8 H 4.286602 2.446206 0.000000 9 H 3.736069 3.844290 3.109656 0.000000 10 H 5.020073 4.288705 2.467473 1.848349 0.000000 11 C 2.673216 3.566772 3.929334 2.769718 3.625719 12 H 2.712814 4.259705 4.834223 3.067643 4.297715 13 H 2.490667 3.195298 3.977945 3.617220 4.270696 14 C 3.768301 3.997725 3.455423 2.229119 2.514047 15 H 4.387324 4.056519 3.123430 2.896892 2.452196 16 H 4.509244 4.953598 4.209138 2.254938 2.595208 11 12 13 14 15 11 C 0.000000 12 H 1.097420 0.000000 13 H 1.095282 1.867078 0.000000 14 C 1.383530 2.149626 2.169416 0.000000 15 H 2.159505 3.109927 2.518321 1.097197 0.000000 16 H 2.146357 2.463297 3.109198 1.102194 1.857241 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 0.811517 1.267658 0.462113 2 6 0 1.453156 0.273452 -0.243998 3 6 0 0.992916 -1.044566 -0.236487 4 6 0 -0.120199 -1.414736 0.498992 5 1 0 0.201054 1.068594 1.350391 6 1 0 1.092405 2.319445 0.319619 7 1 0 2.264685 0.540949 -0.940384 8 1 0 1.441706 -1.762664 -0.941069 9 1 0 -0.354437 -0.931707 1.457543 10 1 0 -0.523015 -2.433051 0.392676 11 6 0 -1.197171 1.068603 -0.262891 12 1 0 -1.548833 1.738105 0.532364 13 1 0 -0.762461 1.542209 -1.149665 14 6 0 -1.594437 -0.256657 -0.267472 15 1 0 -1.536545 -0.853916 -1.186043 16 1 0 -2.349249 -0.590491 0.463036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4815843 3.8627267 2.4297706 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 142.5825985271 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.002539 -0.005760 -0.018740 Ang= -2.27 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) = 0.117823703353 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000551811 -0.001343033 -0.003101290 2 6 -0.000791307 0.002550820 -0.000266591 3 6 0.001138485 -0.001276760 -0.000516116 4 6 0.000922262 -0.001205814 -0.005124579 5 1 -0.001184945 0.000599827 -0.014624793 6 1 0.000225073 -0.000149858 0.000980541 7 1 -0.000009861 0.000002259 -0.000050237 8 1 -0.000001799 0.000069161 0.000081240 9 1 0.000699202 0.000257342 -0.007277094 10 1 0.000159444 0.000096465 0.000898713 11 6 -0.000818070 -0.003736799 0.004839838 12 1 0.001161535 0.002650923 0.004402756 13 1 0.001469478 0.000765006 0.007905709 14 6 -0.002486744 0.000978347 0.004800208 15 1 0.000063769 0.000227409 0.007027153 16 1 0.000005290 -0.000485297 0.000024543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014624793 RMS 0.003331222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756324 RMS 0.001410517 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 --- -0.09632 0.00430 0.01017 0.01148 0.01301 Eigenvalues --- 0.01558 0.01809 0.02173 0.02292 0.02482 Eigenvalues --- 0.02843 0.03085 0.04066 0.04507 0.04734 Eigenvalues --- 0.05576 0.05675 0.06614 0.07065 0.07297 Eigenvalues --- 0.08698 0.08893 0.10088 0.10358 0.11887 Eigenvalues --- 0.12051 0.16486 0.17035 0.19665 0.21726 Eigenvalues --- 0.26862 0.29465 0.33252 0.34257 0.35983 Eigenvalues --- 0.37150 0.37456 0.39484 0.40469 0.74421 Eigenvalues --- 0.74849 0.84495 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 -0.22735 0.22695 -0.21895 0.21617 -0.21400 R11 D46 D44 A22 R12 1 -0.20549 0.20548 -0.20047 0.18427 -0.18149 RFO step: Lambda0=1.116802393D-04 Lambda=-7.60729280D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.02320000 RMS(Int)= 0.00053474 Iteration 2 RMS(Cart)= 0.00049909 RMS(Int)= 0.00022407 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60394 -0.00094 0.00000 0.00272 0.00272 2.60667 R2 2.07124 0.00122 0.00000 -0.00148 -0.00131 2.06993 R3 2.07479 -0.00014 0.00000 0.00083 0.00083 2.07563 R4 4.28873 0.00577 0.00000 0.10469 0.10457 4.39330 R5 2.63822 0.00200 0.00000 0.00618 0.00622 2.64444 R6 2.08306 0.00000 0.00000 -0.00075 -0.00075 2.08231 R7 2.61642 -0.00006 0.00000 0.00084 0.00088 2.61730 R8 2.08171 -0.00005 0.00000 0.00001 0.00001 2.08172 R9 2.07613 0.00070 0.00000 0.00793 0.00786 2.08399 R10 2.07915 0.00013 0.00000 -0.00027 -0.00027 2.07889 R11 4.29259 0.00573 0.00000 0.11442 0.11445 4.40704 R12 4.03434 0.00676 0.00000 0.13613 0.13598 4.17031 R13 3.86333 0.00505 0.00000 0.12459 0.12492 3.98826 R14 4.21242 0.00611 0.00000 0.09650 0.09662 4.30905 R15 2.07382 0.00112 0.00000 -0.00358 -0.00402 2.06980 R16 2.06978 -0.00027 0.00000 -0.00540 -0.00551 2.06427 R17 2.61449 -0.00064 0.00000 -0.00258 -0.00263 2.61187 R18 2.07340 0.00051 0.00000 0.00556 0.00556 2.07896 R19 2.08284 -0.00006 0.00000 -0.00038 -0.00038 2.08247 A1 2.14552 0.00010 0.00000 -0.01025 -0.01067 2.13485 A2 2.10082 0.00000 0.00000 -0.00182 -0.00196 2.09886 A3 1.61711 -0.00037 0.00000 -0.00465 -0.00481 1.61230 A4 2.00607 -0.00014 0.00000 0.00422 0.00426 2.01033 A5 1.78366 0.00106 0.00000 0.06052 0.06085 1.84451 A6 1.54016 -0.00056 0.00000 -0.02686 -0.02689 1.51327 A7 2.12340 0.00032 0.00000 -0.00205 -0.00220 2.12120 A8 2.08456 -0.00014 0.00000 0.00131 0.00137 2.08593 A9 2.06599 -0.00022 0.00000 -0.00060 -0.00056 2.06543 A10 2.11800 0.00002 0.00000 0.00169 0.00159 2.11959 A11 2.06880 -0.00010 0.00000 -0.00246 -0.00241 2.06639 A12 2.08634 0.00001 0.00000 -0.00050 -0.00048 2.08586 A13 2.11453 -0.00030 0.00000 0.01776 0.01767 2.13219 A14 2.08341 0.00036 0.00000 0.00252 0.00249 2.08591 A15 1.61203 -0.00063 0.00000 -0.02688 -0.02669 1.58534 A16 1.99673 0.00007 0.00000 -0.01388 -0.01389 1.98285 A17 1.98857 0.00069 0.00000 0.01265 0.01267 2.00124 A18 1.49928 -0.00023 0.00000 -0.00032 -0.00028 1.49900 A19 1.32054 -0.00142 0.00000 -0.06197 -0.06201 1.25854 A20 1.66390 -0.00184 0.00000 -0.07333 -0.07286 1.59104 A21 1.13356 -0.00068 0.00000 -0.01589 -0.01591 1.11765 A22 1.93037 0.00114 0.00000 0.04943 0.04954 1.97992 A23 1.76253 0.00005 0.00000 -0.00303 -0.00294 1.75959 A24 2.03766 -0.00039 0.00000 -0.00315 -0.00336 2.03431 A25 2.08836 0.00065 0.00000 0.00256 0.00191 2.09027 A26 2.12407 -0.00043 0.00000 -0.01317 -0.01375 2.11032 A27 1.21104 -0.00081 0.00000 -0.04737 -0.04784 1.16320 A28 1.69893 0.00032 0.00000 0.00677 0.00690 1.70583 A29 2.04168 0.00054 0.00000 0.02588 0.02594 2.06762 A30 1.34522 -0.00040 0.00000 -0.01993 -0.01994 1.32528 A31 2.10487 -0.00025 0.00000 -0.01316 -0.01345 2.09142 A32 2.07667 0.00018 0.00000 0.00579 0.00583 2.08250 A33 2.01101 -0.00014 0.00000 0.00190 0.00206 2.01307 A34 1.09984 -0.00051 0.00000 -0.02346 -0.02352 1.07632 D1 0.44520 0.00099 0.00000 0.05182 0.05183 0.49703 D2 -2.84445 0.00062 0.00000 0.04111 0.04111 -2.80334 D3 -2.97387 0.00080 0.00000 0.01789 0.01798 -2.95589 D4 0.01966 0.00043 0.00000 0.00717 0.00726 0.02692 D5 -1.41146 -0.00007 0.00000 -0.01606 -0.01604 -1.42749 D6 1.58207 -0.00043 0.00000 -0.02678 -0.02676 1.55531 D7 -1.63523 -0.00039 0.00000 -0.03594 -0.03530 -1.67053 D8 -2.04186 -0.00007 0.00000 -0.02253 -0.02300 -2.06487 D9 1.77006 -0.00022 0.00000 -0.00295 -0.00228 1.76778 D10 1.36343 0.00009 0.00000 0.01046 0.01002 1.37345 D11 0.13327 -0.00007 0.00000 -0.00271 -0.00236 0.13091 D12 -0.27336 0.00024 0.00000 0.01070 0.00994 -0.26342 D13 1.90197 -0.00013 0.00000 -0.00471 -0.00468 1.89729 D14 -0.27141 -0.00034 0.00000 -0.00505 -0.00547 -0.27688 D15 -2.28114 -0.00014 0.00000 -0.00745 -0.00719 -2.28833 D16 -0.01694 0.00018 0.00000 0.00439 0.00444 -0.01249 D17 2.97209 -0.00038 0.00000 -0.00523 -0.00515 2.96694 D18 -3.01199 0.00053 0.00000 0.01483 0.01488 -2.99711 D19 -0.02296 -0.00002 0.00000 0.00521 0.00529 -0.01768 D20 -0.58508 -0.00063 0.00000 -0.01173 -0.01157 -0.59665 D21 3.02059 -0.00097 0.00000 -0.02391 -0.02386 2.99674 D22 1.50867 -0.00036 0.00000 -0.00847 -0.00846 1.50021 D23 2.71058 -0.00006 0.00000 -0.00185 -0.00171 2.70888 D24 0.03308 -0.00040 0.00000 -0.01402 -0.01399 0.01908 D25 -1.47884 0.00022 0.00000 0.00141 0.00140 -1.47745 D26 1.79747 -0.00037 0.00000 -0.01507 -0.01485 1.78262 D27 -1.78678 0.00004 0.00000 0.00012 0.00027 -1.78651 D28 -0.10016 0.00014 0.00000 -0.00077 -0.00076 -0.10092 D29 -1.98742 0.00039 0.00000 -0.00287 -0.00265 -1.99007 D30 0.20802 -0.00006 0.00000 0.00684 0.00692 0.21494 D31 2.21382 0.00000 0.00000 -0.00698 -0.00694 2.20688 D32 -0.29162 -0.00035 0.00000 -0.00370 -0.00421 -0.29583 D33 1.97998 -0.00019 0.00000 0.00659 0.00641 1.98639 D34 -2.05333 -0.00033 0.00000 0.00463 0.00453 -2.04880 D35 0.21395 -0.00008 0.00000 0.00851 0.00866 0.22261 D36 2.16783 -0.00045 0.00000 0.00045 0.00034 2.16818 D37 0.14422 0.00005 0.00000 -0.00157 -0.00136 0.14286 D38 1.49877 -0.00013 0.00000 0.02339 0.02322 1.52198 D39 -1.91751 -0.00071 0.00000 -0.03193 -0.03177 -1.94928 D40 0.01826 -0.00010 0.00000 0.01368 0.01372 0.03198 D41 -2.20561 -0.00093 0.00000 -0.01796 -0.01783 -2.22344 D42 1.40153 -0.00038 0.00000 -0.00530 -0.00524 1.39629 D43 -1.26315 0.00042 0.00000 0.01083 0.01091 -1.25223 D44 2.79617 -0.00041 0.00000 -0.02081 -0.02063 2.77554 D45 0.12012 0.00013 0.00000 -0.00816 -0.00804 0.11208 D46 2.16091 0.00119 0.00000 0.06869 0.06855 2.22945 D47 -0.06296 0.00036 0.00000 0.03705 0.03700 -0.02596 D48 -2.73901 0.00090 0.00000 0.04970 0.04959 -2.68942 D49 -0.10459 0.00015 0.00000 -0.00219 -0.00225 -0.10684 D50 1.95286 0.00091 0.00000 0.02031 0.02022 1.97308 D51 -1.63774 0.00046 0.00000 0.00928 0.00928 -1.62846 Item Value Threshold Converged? Maximum Force 0.006756 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.130782 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-3.481252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510545 1.472063 -0.166998 2 6 0 -0.963719 0.169396 -0.187104 3 6 0 -0.078065 -0.913956 -0.172290 4 6 0 1.293892 -0.725343 -0.151518 5 1 0 0.461105 1.760541 -0.582313 6 1 0 -1.213483 2.300102 -0.003734 7 1 0 -2.039832 -0.032980 -0.063676 8 1 0 -0.489208 -1.924683 -0.020927 9 1 0 1.778340 0.119042 -0.669677 10 1 0 1.957589 -1.589875 -0.002148 11 6 0 0.718562 1.440844 1.586012 12 1 0 1.122046 2.421009 1.310074 13 1 0 -0.223052 1.438593 2.139747 14 6 0 1.546408 0.334058 1.588533 15 1 0 1.269515 -0.555090 2.174237 16 1 0 2.626613 0.467777 1.416288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379388 0.000000 3 C 2.424903 1.399376 0.000000 4 C 2.843383 2.428710 1.385017 0.000000 5 H 1.095359 2.172109 2.758941 2.656828 0.000000 6 H 1.098374 2.153117 3.412880 3.932186 1.852060 7 H 2.148151 1.101912 2.153241 3.405995 3.120960 8 H 3.399952 2.153588 1.101599 2.152886 3.846963 9 H 2.705984 2.784655 2.181907 1.102798 2.106480 10 H 3.936283 3.415155 2.151674 1.100100 3.715015 11 C 2.141196 2.755102 3.044884 2.835909 2.206835 12 H 2.397413 3.414926 3.841830 3.473516 2.110495 13 H 2.324832 2.752033 3.301670 3.497661 2.825125 14 C 2.933939 3.079081 2.701287 2.052772 2.815193 15 H 3.572022 3.329887 2.729642 2.332106 3.689748 16 H 3.654743 3.943397 3.427543 2.378591 3.217929 6 7 8 9 10 6 H 0.000000 7 H 2.475827 0.000000 8 H 4.286453 2.446386 0.000000 9 H 3.761849 3.868952 3.120811 0.000000 10 H 5.018727 4.290348 2.469669 1.843399 0.000000 11 C 2.645452 3.535869 3.920170 2.821068 3.639051 12 H 2.682425 4.231634 4.822110 3.106314 4.302005 13 H 2.513496 3.212677 4.006367 3.693190 4.302851 14 C 3.744014 3.965556 3.440350 2.280250 2.529991 15 H 4.365886 4.028974 3.128520 2.966683 2.506168 16 H 4.485556 4.921053 4.183037 2.278691 2.587177 11 12 13 14 15 11 C 0.000000 12 H 1.095293 0.000000 13 H 1.092367 1.860857 0.000000 14 C 1.382140 2.147787 2.157504 0.000000 15 H 2.152512 3.102530 2.490726 1.100138 0.000000 16 H 2.148563 2.467817 3.096202 1.101994 1.860769 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 0.753148 1.297534 0.474218 2 6 0 1.428107 0.343785 -0.258930 3 6 0 1.035715 -0.999421 -0.249874 4 6 0 -0.039604 -1.432896 0.507794 5 1 0 0.221102 1.055790 1.400661 6 1 0 0.963329 2.364635 0.320777 7 1 0 2.198006 0.658960 -0.981515 8 1 0 1.499234 -1.685500 -0.976486 9 1 0 -0.286628 -0.986819 1.485628 10 1 0 -0.406732 -2.462996 0.388087 11 6 0 -1.242528 1.020710 -0.250605 12 1 0 -1.614945 1.662484 0.555060 13 1 0 -0.890985 1.524865 -1.153661 14 6 0 -1.578595 -0.319796 -0.270914 15 1 0 -1.516040 -0.885440 -1.212422 16 1 0 -2.303807 -0.705479 0.463734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320043 3.8613115 2.4339324 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 142.3866384555 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.003930 -0.004368 -0.023064 Ang= -2.73 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) = 0.114435805106 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314094 -0.002316241 -0.000398833 2 6 0.002116989 -0.000414375 0.000116139 3 6 0.000623315 0.002692158 -0.001075169 4 6 0.000879038 0.000249984 -0.003088860 5 1 -0.000058626 0.000828495 -0.010523093 6 1 0.000380746 -0.000201447 0.000368254 7 1 -0.000033253 -0.000100725 0.000056779 8 1 0.000065724 0.000096062 -0.000009805 9 1 -0.002325807 -0.000903586 -0.003539386 10 1 -0.000305847 -0.000360653 0.000813817 11 6 -0.000422691 -0.002597708 0.001939378 12 1 0.001485146 0.003787582 0.002743761 13 1 -0.001876560 0.000806794 0.005852610 14 6 -0.000652864 -0.001454741 0.004060131 15 1 0.000789702 0.000601243 0.003031045 16 1 -0.000350919 -0.000712842 -0.000346769 ------------------------------------------------------------------- Cartesian Forces: Max 0.010523093 RMS 0.002345278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156277 RMS 0.001054592 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09641 0.00663 0.00943 0.01057 0.01365 Eigenvalues --- 0.01556 0.01795 0.01890 0.02318 0.02448 Eigenvalues --- 0.02836 0.03083 0.04054 0.04538 0.04772 Eigenvalues --- 0.05528 0.05570 0.06610 0.07053 0.07202 Eigenvalues --- 0.08621 0.08871 0.10061 0.10257 0.11873 Eigenvalues --- 0.12025 0.16371 0.16991 0.19336 0.21546 Eigenvalues --- 0.26762 0.29461 0.33261 0.34272 0.35979 Eigenvalues --- 0.37158 0.37454 0.39497 0.40475 0.74383 Eigenvalues --- 0.74845 0.84496 Eigenvectors required to have negative eigenvalues: A21 A17 D41 A29 A34 1 0.22692 -0.22618 0.21810 -0.21702 0.21434 D46 D44 R11 A22 A19 1 -0.20673 0.19987 0.19960 -0.18564 0.17976 RFO step: Lambda0=5.800507668D-06 Lambda=-4.73494118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.02430435 RMS(Int)= 0.00052324 Iteration 2 RMS(Cart)= 0.00045636 RMS(Int)= 0.00029444 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00029444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60667 -0.00136 0.00000 0.00084 0.00089 2.60756 R2 2.06993 0.00156 0.00000 0.00672 0.00705 2.07697 R3 2.07563 -0.00034 0.00000 -0.00041 -0.00041 2.07522 R4 4.39330 0.00365 0.00000 0.10515 0.10528 4.49858 R5 2.64444 -0.00228 0.00000 -0.01174 -0.01206 2.63238 R6 2.08231 0.00006 0.00000 0.00077 0.00077 2.08309 R7 2.61730 -0.00226 0.00000 -0.01066 -0.01104 2.60626 R8 2.08172 -0.00011 0.00000 0.00059 0.00059 2.08231 R9 2.08399 -0.00155 0.00000 -0.01172 -0.01172 2.07226 R10 2.07889 0.00021 0.00000 -0.00090 -0.00090 2.07799 R11 4.40704 0.00297 0.00000 0.10285 0.10281 4.50985 R12 4.17031 0.00416 0.00000 0.13241 0.13236 4.30267 R13 3.98826 0.00334 0.00000 0.12112 0.12155 4.10980 R14 4.30905 0.00326 0.00000 0.12465 0.12448 4.43353 R15 2.06980 0.00274 0.00000 0.00473 0.00425 2.07406 R16 2.06427 0.00205 0.00000 0.01907 0.01909 2.08336 R17 2.61187 0.00134 0.00000 0.00483 0.00514 2.61700 R18 2.07896 -0.00083 0.00000 -0.00025 -0.00027 2.07869 R19 2.08247 -0.00038 0.00000 -0.00236 -0.00236 2.08011 A1 2.13485 -0.00026 0.00000 -0.00362 -0.00386 2.13099 A2 2.09886 0.00026 0.00000 -0.00292 -0.00329 2.09556 A3 1.61230 -0.00021 0.00000 -0.00167 -0.00188 1.61042 A4 2.01033 -0.00015 0.00000 -0.00306 -0.00308 2.00725 A5 1.84451 0.00151 0.00000 0.05695 0.05693 1.90143 A6 1.51327 -0.00078 0.00000 -0.02447 -0.02427 1.48900 A7 2.12120 0.00048 0.00000 -0.00241 -0.00254 2.11866 A8 2.08593 -0.00014 0.00000 0.00093 0.00098 2.08691 A9 2.06543 -0.00031 0.00000 0.00081 0.00088 2.06631 A10 2.11959 0.00047 0.00000 -0.01099 -0.01161 2.10798 A11 2.06639 -0.00022 0.00000 0.00390 0.00413 2.07052 A12 2.08586 -0.00026 0.00000 0.00517 0.00545 2.09131 A13 2.13219 -0.00098 0.00000 -0.03538 -0.03537 2.09682 A14 2.08591 0.00011 0.00000 0.00477 0.00485 2.09075 A15 1.58534 0.00003 0.00000 -0.00162 -0.00141 1.58393 A16 1.98285 0.00081 0.00000 0.02703 0.02698 2.00983 A17 2.00124 0.00071 0.00000 0.02824 0.02826 2.02950 A18 1.49900 -0.00051 0.00000 -0.01481 -0.01508 1.48392 A19 1.25854 -0.00145 0.00000 -0.05490 -0.05472 1.20382 A20 1.59104 -0.00126 0.00000 -0.06529 -0.06469 1.52635 A21 1.11765 -0.00046 0.00000 -0.02005 -0.02033 1.09732 A22 1.97992 0.00101 0.00000 0.03917 0.03879 2.01871 A23 1.75959 -0.00039 0.00000 -0.01318 -0.01302 1.74657 A24 2.03431 -0.00021 0.00000 -0.01558 -0.01545 2.01886 A25 2.09027 0.00052 0.00000 -0.00411 -0.00471 2.08556 A26 2.11032 -0.00035 0.00000 0.00823 0.00803 2.11834 A27 1.16320 -0.00117 0.00000 -0.04321 -0.04303 1.12017 A28 1.70583 -0.00067 0.00000 -0.01942 -0.01896 1.68687 A29 2.06762 0.00022 0.00000 0.00925 0.00909 2.07671 A30 1.32528 0.00021 0.00000 -0.01509 -0.01517 1.31011 A31 2.09142 0.00052 0.00000 0.00535 0.00528 2.09669 A32 2.08250 0.00001 0.00000 0.00724 0.00696 2.08946 A33 2.01307 -0.00044 0.00000 -0.00026 -0.00037 2.01270 A34 1.07632 -0.00038 0.00000 -0.01148 -0.01156 1.06476 D1 0.49703 0.00051 0.00000 0.03577 0.03572 0.53276 D2 -2.80334 0.00068 0.00000 0.03089 0.03083 -2.77252 D3 -2.95589 -0.00009 0.00000 -0.00194 -0.00204 -2.95793 D4 0.02692 0.00008 0.00000 -0.00682 -0.00694 0.01998 D5 -1.42749 -0.00111 0.00000 -0.03129 -0.03123 -1.45873 D6 1.55531 -0.00094 0.00000 -0.03618 -0.03613 1.51919 D7 -1.67053 -0.00049 0.00000 -0.03368 -0.03365 -1.70418 D8 -2.06487 -0.00067 0.00000 -0.02579 -0.02647 -2.09134 D9 1.76778 0.00001 0.00000 0.00223 0.00237 1.77016 D10 1.37345 -0.00017 0.00000 0.01012 0.00955 1.38300 D11 0.13091 0.00021 0.00000 0.00339 0.00362 0.13453 D12 -0.26342 0.00003 0.00000 0.01128 0.01080 -0.25263 D13 1.89729 -0.00045 0.00000 -0.00457 -0.00422 1.89308 D14 -0.27688 -0.00046 0.00000 -0.01398 -0.01446 -0.29134 D15 -2.28833 -0.00019 0.00000 -0.00777 -0.00757 -2.29590 D16 -0.01249 0.00018 0.00000 0.00809 0.00806 -0.00444 D17 2.96694 0.00007 0.00000 -0.00501 -0.00513 2.96180 D18 -2.99711 0.00000 0.00000 0.01290 0.01288 -2.98422 D19 -0.01768 -0.00012 0.00000 -0.00020 -0.00030 -0.01798 D20 -0.59665 -0.00030 0.00000 -0.02101 -0.02114 -0.61779 D21 2.99674 -0.00034 0.00000 -0.01873 -0.01905 2.97769 D22 1.50021 0.00023 0.00000 -0.00065 -0.00073 1.49949 D23 2.70888 -0.00019 0.00000 -0.00764 -0.00765 2.70123 D24 0.01908 -0.00023 0.00000 -0.00535 -0.00556 0.01352 D25 -1.47745 0.00035 0.00000 0.01272 0.01276 -1.46468 D26 1.78262 0.00020 0.00000 0.01120 0.01035 1.79297 D27 -1.78651 0.00010 0.00000 0.00490 0.00403 -1.78248 D28 -0.10092 0.00025 0.00000 0.01482 0.01456 -0.08636 D29 -1.99007 0.00057 0.00000 0.00541 0.00528 -1.98479 D30 0.21494 -0.00029 0.00000 -0.02640 -0.02665 0.18829 D31 2.20688 0.00046 0.00000 0.00015 -0.00014 2.20674 D32 -0.29583 -0.00044 0.00000 -0.01262 -0.01296 -0.30879 D33 1.98639 -0.00053 0.00000 0.01252 0.01245 1.99884 D34 -2.04880 -0.00062 0.00000 -0.02647 -0.02657 -2.07537 D35 0.22261 -0.00036 0.00000 -0.02963 -0.02961 0.19301 D36 2.16818 -0.00077 0.00000 -0.03775 -0.03801 2.13017 D37 0.14286 0.00020 0.00000 0.00312 0.00315 0.14601 D38 1.52198 0.00013 0.00000 0.01716 0.01625 1.53823 D39 -1.94928 0.00011 0.00000 -0.02166 -0.02259 -1.97187 D40 0.03198 -0.00069 0.00000 -0.02207 -0.02189 0.01009 D41 -2.22344 -0.00074 0.00000 -0.02119 -0.02113 -2.24457 D42 1.39629 -0.00081 0.00000 -0.04981 -0.04977 1.34652 D43 -1.25223 -0.00007 0.00000 -0.01755 -0.01754 -1.26977 D44 2.77554 -0.00012 0.00000 -0.01668 -0.01679 2.75875 D45 0.11208 -0.00020 0.00000 -0.04530 -0.04542 0.06666 D46 2.22945 0.00009 0.00000 0.02452 0.02461 2.25406 D47 -0.02596 0.00004 0.00000 0.02539 0.02536 -0.00060 D48 -2.68942 -0.00003 0.00000 -0.00323 -0.00327 -2.69269 D49 -0.10684 0.00032 0.00000 0.01753 0.01704 -0.08980 D50 1.97308 0.00002 0.00000 0.00253 0.00248 1.97556 D51 -1.62846 0.00020 0.00000 0.03196 0.03177 -1.59670 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.104821 0.001800 NO RMS Displacement 0.024480 0.001200 NO Predicted change in Energy=-2.313845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485623 1.465149 -0.178305 2 6 0 -0.949835 0.165768 -0.189865 3 6 0 -0.074221 -0.917605 -0.183340 4 6 0 1.290897 -0.721645 -0.170278 5 1 0 0.472134 1.747244 -0.637782 6 1 0 -1.182612 2.296922 -0.010041 7 1 0 -2.025552 -0.028877 -0.048234 8 1 0 -0.484516 -1.927151 -0.019991 9 1 0 1.731176 0.122641 -0.714205 10 1 0 1.963997 -1.576210 -0.009573 11 6 0 0.702188 1.438395 1.606289 12 1 0 1.107128 2.420465 1.330307 13 1 0 -0.233659 1.454215 2.188844 14 6 0 1.537851 0.334115 1.614355 15 1 0 1.275516 -0.552541 2.210183 16 1 0 2.611297 0.460614 1.406142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379861 0.000000 3 C 2.418014 1.392996 0.000000 4 C 2.817474 2.410138 1.379173 0.000000 5 H 1.099088 2.173405 2.757977 2.642791 0.000000 6 H 1.098158 2.151357 3.404665 3.905851 1.853210 7 H 2.149515 1.102322 2.148437 3.390230 3.120994 8 H 3.395992 2.150741 1.101911 2.151261 3.846819 9 H 2.646454 2.732144 2.150207 1.096595 2.056785 10 H 3.908833 3.399619 2.149020 1.099623 3.696707 11 C 2.143918 2.752258 3.058810 2.858066 2.276876 12 H 2.392779 3.409644 3.850899 3.486887 2.174814 13 H 2.380546 2.798439 3.358304 3.553041 2.928109 14 C 2.930412 3.077683 2.719795 2.088188 2.864404 15 H 3.588532 3.350878 2.772005 2.386509 3.747710 16 H 3.620839 3.913545 3.411444 2.371981 3.226307 6 7 8 9 10 6 H 0.000000 7 H 2.474135 0.000000 8 H 4.281381 2.445206 0.000000 9 H 3.703175 3.818309 3.097236 0.000000 10 H 4.990220 4.279279 2.473557 1.853862 0.000000 11 C 2.627177 3.511538 3.921728 2.859147 3.645684 12 H 2.656069 4.208721 4.822696 3.138386 4.301501 13 H 2.538851 3.227221 4.046667 3.749849 4.341222 14 C 3.727223 3.948899 3.445922 2.346122 2.543242 15 H 4.369351 4.033822 3.156096 3.035711 2.539531 16 H 4.446498 4.884176 4.161651 2.320498 2.563572 11 12 13 14 15 11 C 0.000000 12 H 1.097544 0.000000 13 H 1.102466 1.862373 0.000000 14 C 1.384859 2.149201 2.173226 0.000000 15 H 2.158059 3.105044 2.511003 1.099994 0.000000 16 H 2.154255 2.471698 3.113462 1.100746 1.859375 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 0.602923 1.355753 0.484881 2 6 0 1.368371 0.497160 -0.277303 3 6 0 1.144624 -0.877709 -0.266784 4 6 0 0.148524 -1.424677 0.514709 5 1 0 0.161197 1.049473 1.443560 6 1 0 0.678004 2.440895 0.333945 7 1 0 2.067667 0.908690 -1.023454 8 1 0 1.660038 -1.502281 -1.014090 9 1 0 -0.081506 -0.992272 1.495847 10 1 0 -0.117896 -2.485041 0.397156 11 6 0 -1.356520 0.883014 -0.245520 12 1 0 -1.785218 1.476307 0.572297 13 1 0 -1.112099 1.441925 -1.163838 14 6 0 -1.547181 -0.488512 -0.265491 15 1 0 -1.456586 -1.044906 -1.210058 16 1 0 -2.178047 -0.962954 0.501682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341459 3.8263082 2.4388332 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 142.2710730292 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998358 -0.001895 -0.006901 -0.056837 Ang= -6.57 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) = 0.112638336295 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 -0.000321705 -0.000702310 -0.000285103 2 6 -0.004615373 0.005937721 -0.000082988 3 6 -0.000241846 -0.005173745 0.001550172 4 6 0.003612104 -0.004403855 -0.002164708 5 1 -0.001297532 0.000214286 -0.005480203 6 1 0.000249941 0.000163443 0.000370687 7 1 -0.000053174 0.000228533 0.000078935 8 1 -0.000089610 0.000010713 -0.000028557 9 1 0.003086765 0.002239998 -0.001656862 10 1 0.000392069 0.000376197 0.000165501 11 6 -0.000297572 -0.004025357 0.003413859 12 1 0.000654997 0.002221423 0.001803801 13 1 0.003343312 -0.000934253 -0.000080568 14 6 -0.004525547 0.003329716 0.001581369 15 1 0.000114269 0.000539171 0.000702620 16 1 -0.000011098 -0.000021681 0.000112046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937721 RMS 0.002312880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006884625 RMS 0.001197886 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 --- -0.09626 0.00339 0.00782 0.01064 0.01369 Eigenvalues --- 0.01677 0.01798 0.01954 0.02300 0.02519 Eigenvalues --- 0.02828 0.03074 0.04034 0.04565 0.05337 Eigenvalues --- 0.05455 0.05508 0.06604 0.07004 0.07139 Eigenvalues --- 0.08577 0.08876 0.10062 0.10248 0.11872 Eigenvalues --- 0.11993 0.16249 0.16937 0.19049 0.21454 Eigenvalues --- 0.26719 0.29455 0.33355 0.34360 0.35974 Eigenvalues --- 0.37187 0.37457 0.39584 0.40658 0.74541 Eigenvalues --- 0.74795 0.84532 Eigenvectors required to have negative eigenvalues: A21 A17 R11 A29 D41 1 -0.22319 0.22175 -0.22066 0.21400 -0.21307 A34 R12 D46 D44 R4 1 -0.21214 -0.20195 0.19834 -0.19690 -0.19683 RFO step: Lambda0=1.067728302D-04 Lambda=-3.63897309D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.03000766 RMS(Int)= 0.00110311 Iteration 2 RMS(Cart)= 0.00088760 RMS(Int)= 0.00047013 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00047013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60756 -0.00056 0.00000 0.00843 0.00856 2.61612 R2 2.07697 0.00040 0.00000 -0.00340 -0.00294 2.07404 R3 2.07522 0.00002 0.00000 0.00205 0.00205 2.07726 R4 4.49858 0.00030 0.00000 0.06012 0.06043 4.55901 R5 2.63238 0.00688 0.00000 0.02010 0.02038 2.65276 R6 2.08309 0.00002 0.00000 -0.00172 -0.00172 2.08137 R7 2.60626 0.00448 0.00000 0.01081 0.01097 2.61723 R8 2.08231 0.00002 0.00000 -0.00040 -0.00040 2.08191 R9 2.07226 0.00266 0.00000 0.01798 0.01779 2.09005 R10 2.07799 -0.00003 0.00000 -0.00122 -0.00122 2.07677 R11 4.50985 0.00082 0.00000 0.08413 0.08419 4.59404 R12 4.30267 0.00267 0.00000 0.11900 0.11852 4.42119 R13 4.10980 0.00239 0.00000 0.15417 0.15389 4.26370 R14 4.43353 0.00194 0.00000 0.05635 0.05686 4.49039 R15 2.07406 0.00144 0.00000 -0.00504 -0.00538 2.06868 R16 2.08336 -0.00255 0.00000 -0.01411 -0.01448 2.06888 R17 2.61700 -0.00300 0.00000 -0.00958 -0.00987 2.60713 R18 2.07869 0.00011 0.00000 0.00084 0.00061 2.07929 R19 2.08011 -0.00003 0.00000 0.00003 0.00003 2.08014 A1 2.13099 0.00115 0.00000 -0.01310 -0.01424 2.11675 A2 2.09556 -0.00048 0.00000 -0.00406 -0.00425 2.09132 A3 1.61042 -0.00091 0.00000 -0.00972 -0.00988 1.60054 A4 2.00725 -0.00056 0.00000 0.00060 0.00035 2.00760 A5 1.90143 -0.00005 0.00000 0.08141 0.08204 1.98348 A6 1.48900 0.00052 0.00000 -0.02293 -0.02292 1.46608 A7 2.11866 0.00004 0.00000 0.00000 -0.00014 2.11851 A8 2.08691 -0.00022 0.00000 -0.00077 -0.00066 2.08624 A9 2.06631 0.00009 0.00000 -0.00207 -0.00219 2.06412 A10 2.10798 -0.00036 0.00000 0.01192 0.01185 2.11983 A11 2.07052 0.00002 0.00000 -0.00809 -0.00794 2.06258 A12 2.09131 0.00024 0.00000 -0.00467 -0.00477 2.08654 A13 2.09682 0.00068 0.00000 0.03709 0.03651 2.13333 A14 2.09075 0.00063 0.00000 0.00453 0.00443 2.09518 A15 1.58393 -0.00144 0.00000 -0.04160 -0.04107 1.54287 A16 2.00983 -0.00064 0.00000 -0.02501 -0.02515 1.98468 A17 2.02950 -0.00072 0.00000 -0.01035 -0.00991 2.01960 A18 1.48392 0.00084 0.00000 0.01426 0.01403 1.49796 A19 1.20382 -0.00039 0.00000 -0.07982 -0.07996 1.12386 A20 1.52635 -0.00048 0.00000 -0.08879 -0.08830 1.43805 A21 1.09732 0.00019 0.00000 0.00171 0.00134 1.09866 A22 2.01871 -0.00016 0.00000 0.05627 0.05665 2.07535 A23 1.74657 0.00115 0.00000 0.01101 0.01132 1.75789 A24 2.01886 -0.00021 0.00000 -0.00049 -0.00190 2.01696 A25 2.08556 0.00063 0.00000 0.01000 0.00839 2.09395 A26 2.11834 -0.00069 0.00000 -0.04015 -0.04120 2.07715 A27 1.12017 0.00067 0.00000 -0.05433 -0.05535 1.06482 A28 1.68687 0.00163 0.00000 0.02209 0.02237 1.70924 A29 2.07671 -0.00022 0.00000 0.01648 0.01656 2.09326 A30 1.31011 -0.00089 0.00000 -0.03028 -0.03028 1.27983 A31 2.09669 -0.00064 0.00000 -0.02364 -0.02406 2.07264 A32 2.08946 0.00016 0.00000 0.01034 0.01067 2.10013 A33 2.01270 0.00023 0.00000 0.01105 0.01118 2.02388 A34 1.06476 0.00069 0.00000 -0.01013 -0.01038 1.05438 D1 0.53276 0.00076 0.00000 0.07923 0.07949 0.61225 D2 -2.77252 0.00011 0.00000 0.05861 0.05903 -2.71349 D3 -2.95793 0.00102 0.00000 0.02276 0.02294 -2.93499 D4 0.01998 0.00037 0.00000 0.00215 0.00248 0.02246 D5 -1.45873 0.00109 0.00000 -0.00933 -0.00913 -1.46785 D6 1.51919 0.00044 0.00000 -0.02995 -0.02959 1.48959 D7 -1.70418 0.00037 0.00000 -0.04693 -0.04623 -1.75041 D8 -2.09134 0.00020 0.00000 -0.03889 -0.03948 -2.13082 D9 1.77016 0.00013 0.00000 0.00759 0.00847 1.77863 D10 1.38300 -0.00004 0.00000 0.01563 0.01522 1.39822 D11 0.13453 -0.00023 0.00000 -0.00579 -0.00527 0.12926 D12 -0.25263 -0.00040 0.00000 0.00225 0.00148 -0.25115 D13 1.89308 0.00095 0.00000 0.00873 0.00862 1.90169 D14 -0.29134 0.00011 0.00000 0.00382 0.00339 -0.28795 D15 -2.29590 0.00053 0.00000 0.00540 0.00554 -2.29037 D16 -0.00444 0.00017 0.00000 0.00144 0.00221 -0.00223 D17 2.96180 -0.00043 0.00000 -0.00454 -0.00382 2.95798 D18 -2.98422 0.00084 0.00000 0.02170 0.02229 -2.96194 D19 -0.01798 0.00024 0.00000 0.01573 0.01625 -0.00173 D20 -0.61779 0.00034 0.00000 0.00175 0.00256 -0.61522 D21 2.97769 -0.00117 0.00000 -0.03335 -0.03333 2.94436 D22 1.49949 -0.00128 0.00000 -0.02575 -0.02549 1.47400 D23 2.70123 0.00097 0.00000 0.00810 0.00896 2.71019 D24 0.01352 -0.00054 0.00000 -0.02699 -0.02693 -0.01341 D25 -1.46468 -0.00065 0.00000 -0.01939 -0.01909 -1.48377 D26 1.79297 -0.00218 0.00000 -0.04306 -0.04313 1.74984 D27 -1.78248 -0.00044 0.00000 -0.00308 -0.00316 -1.78564 D28 -0.08636 -0.00015 0.00000 -0.00491 -0.00486 -0.09122 D29 -1.98479 0.00068 0.00000 -0.00005 -0.00033 -1.98512 D30 0.18829 0.00035 0.00000 0.01439 0.01456 0.20286 D31 2.20674 -0.00006 0.00000 -0.00796 -0.00798 2.19876 D32 -0.30879 0.00016 0.00000 0.00751 0.00699 -0.30180 D33 1.99884 0.00009 0.00000 0.00230 0.00222 2.00106 D34 -2.07537 0.00003 0.00000 0.01986 0.01997 -2.05540 D35 0.19301 0.00040 0.00000 0.01744 0.01779 0.21080 D36 2.13017 0.00024 0.00000 0.01403 0.01418 2.14435 D37 0.14601 -0.00013 0.00000 -0.00632 -0.00615 0.13987 D38 1.53823 -0.00038 0.00000 0.04507 0.04530 1.58353 D39 -1.97187 -0.00104 0.00000 -0.04195 -0.04050 -2.01237 D40 0.01009 0.00076 0.00000 0.02541 0.02560 0.03569 D41 -2.24457 0.00008 0.00000 -0.00014 0.00035 -2.24422 D42 1.34652 0.00065 0.00000 0.00272 0.00309 1.34961 D43 -1.26977 0.00024 0.00000 -0.00889 -0.00900 -1.27877 D44 2.75875 -0.00045 0.00000 -0.03443 -0.03425 2.72451 D45 0.06666 0.00012 0.00000 -0.03158 -0.03151 0.03515 D46 2.25406 0.00111 0.00000 0.08408 0.08338 2.33744 D47 -0.00060 0.00042 0.00000 0.05853 0.05814 0.05754 D48 -2.69269 0.00099 0.00000 0.06139 0.06088 -2.63182 D49 -0.08980 -0.00026 0.00000 -0.00772 -0.00785 -0.09765 D50 1.97556 0.00136 0.00000 0.01873 0.01843 1.99399 D51 -1.59670 0.00081 0.00000 0.01632 0.01620 -1.58050 Item Value Threshold Converged? Maximum Force 0.006885 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.143828 0.001800 NO RMS Displacement 0.030168 0.001200 NO Predicted change in Energy=-1.674747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476299 1.476378 -0.174511 2 6 0 -0.943485 0.173222 -0.182305 3 6 0 -0.062051 -0.919290 -0.191941 4 6 0 1.311259 -0.739966 -0.196687 5 1 0 0.437279 1.757486 -0.713892 6 1 0 -1.169953 2.304608 0.028490 7 1 0 -2.013110 -0.021127 -0.005556 8 1 0 -0.478099 -1.924901 -0.020504 9 1 0 1.795004 0.096947 -0.734109 10 1 0 1.978406 -1.594738 -0.017711 11 6 0 0.680943 1.440772 1.591323 12 1 0 1.085842 2.426541 1.340956 13 1 0 -0.212980 1.443855 2.223377 14 6 0 1.511697 0.339508 1.612653 15 1 0 1.223616 -0.529065 2.223621 16 1 0 2.588100 0.451270 1.411303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384392 0.000000 3 C 2.431282 1.403781 0.000000 4 C 2.847462 2.432692 1.384977 0.000000 5 H 1.097532 2.167715 2.772525 2.696036 0.000000 6 H 1.099241 2.153724 3.416073 3.934025 1.853016 7 H 2.152407 1.101413 2.155938 3.406566 3.109600 8 H 3.404765 2.155200 1.101699 2.153349 3.857289 9 H 2.715657 2.794571 2.185254 1.106009 2.145044 10 H 3.934707 3.419097 2.156398 1.098978 3.754617 11 C 2.111550 2.718677 3.049912 2.889619 2.339593 12 H 2.374812 3.393514 3.855128 3.527312 2.256251 13 H 2.412522 2.816994 3.382454 3.598484 3.024691 14 C 2.904920 3.045890 2.705146 2.116401 2.928797 15 H 3.558448 3.313309 2.764083 2.431060 3.804685 16 H 3.599472 3.884455 3.387053 2.373815 3.293735 6 7 8 9 10 6 H 0.000000 7 H 2.474089 0.000000 8 H 4.286002 2.445576 0.000000 9 H 3.774426 3.878977 3.124756 0.000000 10 H 5.011906 4.290525 2.478594 1.846256 0.000000 11 C 2.571862 3.456167 3.907572 2.907685 3.672428 12 H 2.612670 4.172250 4.820221 3.199346 4.337434 13 H 2.544450 3.217885 4.056330 3.820063 4.365512 14 C 3.682722 3.895244 3.428417 2.376214 2.572395 15 H 4.310160 3.962780 3.143293 3.076775 2.594020 16 H 4.412483 4.837539 4.134953 2.314593 2.569039 11 12 13 14 15 11 C 0.000000 12 H 1.094699 0.000000 13 H 1.094806 1.852370 0.000000 14 C 1.379634 2.147296 2.137072 0.000000 15 H 2.138821 3.087667 2.440537 1.100315 0.000000 16 H 2.156101 2.482625 3.080704 1.100761 1.866209 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 0.406564 1.421978 0.497401 2 6 0 1.273039 0.678574 -0.285614 3 6 0 1.245122 -0.724899 -0.276465 4 6 0 0.352031 -1.424890 0.517615 5 1 0 0.098226 1.075956 1.492275 6 1 0 0.312096 2.504534 0.331631 7 1 0 1.877510 1.183221 -1.055715 8 1 0 1.828195 -1.261817 -1.041635 9 1 0 0.048817 -1.068343 1.519708 10 1 0 0.218933 -2.506325 0.374312 11 6 0 -1.444830 0.711689 -0.228185 12 1 0 -1.959657 1.238554 0.581588 13 1 0 -1.337377 1.271615 -1.162817 14 6 0 -1.459404 -0.667168 -0.272139 15 1 0 -1.307398 -1.167509 -1.240254 16 1 0 -2.014475 -1.241594 0.485229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3557139 3.8648997 2.4453776 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 142.1194785567 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997809 -0.004726 -0.002875 -0.065928 Ang= -7.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112129613304 A.U. after 13 cycles NFock= 12 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 -0.000874395 -0.004170027 0.002080240 2 6 0.006479558 -0.004163728 0.000415517 3 6 -0.001363080 0.007728296 -0.000470879 4 6 -0.001439263 0.002760411 0.000288245 5 1 0.001270392 0.000285474 -0.002361416 6 1 0.000179489 -0.000116508 -0.000392793 7 1 0.000002439 -0.000208222 -0.000045777 8 1 0.000096724 0.000129316 -0.000145515 9 1 -0.003655223 -0.001789839 0.001572508 10 1 -0.000648576 -0.000669003 0.000152774 11 6 -0.001478529 0.002007745 0.000360027 12 1 0.001570393 0.004014698 -0.000117861 13 1 -0.004394386 0.000818262 0.000633273 14 6 0.003032511 -0.005161520 -0.001426732 15 1 0.001705111 -0.001055820 -0.000826703 16 1 -0.000483167 -0.000409535 0.000285090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728296 RMS 0.002369228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008424645 RMS 0.001444971 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 --- -0.09746 0.00188 0.00896 0.01075 0.01361 Eigenvalues --- 0.01697 0.01783 0.02019 0.02300 0.02517 Eigenvalues --- 0.02835 0.03080 0.04031 0.04551 0.05286 Eigenvalues --- 0.05477 0.06156 0.06595 0.06858 0.07254 Eigenvalues --- 0.08454 0.08977 0.09981 0.10324 0.11883 Eigenvalues --- 0.11968 0.16101 0.16851 0.18773 0.21501 Eigenvalues --- 0.26690 0.29456 0.33500 0.34551 0.35968 Eigenvalues --- 0.37248 0.37466 0.39708 0.41245 0.74655 Eigenvalues --- 0.75060 0.84609 Eigenvectors required to have negative eigenvalues: A21 D46 A29 A17 A34 1 0.21803 -0.21629 -0.21619 -0.21415 0.21238 D41 D44 R11 A22 A19 1 0.20803 0.19954 0.19437 -0.18822 0.18695 RFO step: Lambda0=6.018530181D-05 Lambda=-1.52497877D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.03835728 RMS(Int)= 0.00195460 Iteration 2 RMS(Cart)= 0.00186313 RMS(Int)= 0.00084442 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00084441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61612 -0.00253 0.00000 -0.00918 -0.00962 2.60650 R2 2.07404 0.00155 0.00000 -0.00632 -0.00612 2.06792 R3 2.07726 -0.00027 0.00000 -0.00044 -0.00044 2.07682 R4 4.55901 -0.00007 0.00000 0.01854 0.01925 4.57826 R5 2.65276 -0.00842 0.00000 -0.04119 -0.04137 2.61140 R6 2.08137 0.00003 0.00000 0.00077 0.00077 2.08214 R7 2.61723 -0.00409 0.00000 -0.01773 -0.01747 2.59976 R8 2.08191 -0.00018 0.00000 0.00241 0.00241 2.08432 R9 2.09005 -0.00292 0.00000 -0.00147 -0.00121 2.08884 R10 2.07677 0.00015 0.00000 -0.00076 -0.00076 2.07601 R11 4.59404 -0.00086 0.00000 0.07032 0.07039 4.66443 R12 4.42119 -0.00010 0.00000 0.10764 0.10765 4.52884 R13 4.26370 0.00088 0.00000 0.15666 0.15659 4.42029 R14 4.49039 -0.00131 0.00000 0.02985 0.02912 4.51952 R15 2.06868 0.00377 0.00000 0.00892 0.00935 2.07803 R16 2.06888 0.00299 0.00000 0.02542 0.02430 2.09318 R17 2.60713 0.00554 0.00000 0.02202 0.02225 2.62938 R18 2.07929 -0.00044 0.00000 0.01719 0.01758 2.09687 R19 2.08014 -0.00057 0.00000 -0.00248 -0.00248 2.07765 A1 2.11675 -0.00079 0.00000 -0.06519 -0.06745 2.04931 A2 2.09132 0.00044 0.00000 0.00261 0.00211 2.09342 A3 1.60054 0.00049 0.00000 0.03224 0.03426 1.63480 A4 2.00760 0.00011 0.00000 0.03211 0.03130 2.03890 A5 1.98348 0.00105 0.00000 0.08716 0.08883 2.07231 A6 1.46608 -0.00081 0.00000 -0.03827 -0.04007 1.42601 A7 2.11851 0.00061 0.00000 -0.02153 -0.02307 2.09545 A8 2.08624 -0.00012 0.00000 0.00779 0.00829 2.09453 A9 2.06412 -0.00031 0.00000 0.01305 0.01398 2.07809 A10 2.11983 0.00090 0.00000 -0.00752 -0.00838 2.11146 A11 2.06258 -0.00027 0.00000 0.01069 0.01081 2.07338 A12 2.08654 -0.00048 0.00000 0.00062 0.00113 2.08767 A13 2.13333 -0.00119 0.00000 0.02645 0.02528 2.15861 A14 2.09518 -0.00017 0.00000 0.00037 0.00018 2.09536 A15 1.54287 0.00078 0.00000 -0.01439 -0.01335 1.52951 A16 1.98468 0.00105 0.00000 -0.00600 -0.00644 1.97824 A17 2.01960 0.00095 0.00000 -0.04260 -0.04270 1.97689 A18 1.49796 -0.00100 0.00000 0.00381 0.00395 1.50191 A19 1.12386 -0.00080 0.00000 -0.06781 -0.06893 1.05492 A20 1.43805 -0.00003 0.00000 -0.08467 -0.08477 1.35327 A21 1.09866 -0.00040 0.00000 0.04137 0.04151 1.14016 A22 2.07535 0.00034 0.00000 0.01745 0.01712 2.09247 A23 1.75789 -0.00160 0.00000 -0.05524 -0.05460 1.70329 A24 2.01696 -0.00009 0.00000 -0.01851 -0.01868 1.99828 A25 2.09395 0.00001 0.00000 -0.02190 -0.02153 2.07242 A26 2.07715 0.00061 0.00000 0.03990 0.03992 2.11707 A27 1.06482 -0.00073 0.00000 -0.02966 -0.03043 1.03439 A28 1.70924 -0.00186 0.00000 -0.01332 -0.01314 1.69611 A29 2.09326 0.00009 0.00000 -0.02805 -0.02799 2.06528 A30 1.27983 0.00106 0.00000 -0.00585 -0.00619 1.27364 A31 2.07264 0.00127 0.00000 0.04546 0.04549 2.11813 A32 2.10013 -0.00018 0.00000 -0.00425 -0.00444 2.09569 A33 2.02388 -0.00083 0.00000 -0.02541 -0.02601 1.99787 A34 1.05438 -0.00062 0.00000 0.02453 0.02408 1.07846 D1 0.61225 -0.00079 0.00000 0.04364 0.04234 0.65458 D2 -2.71349 0.00031 0.00000 0.04068 0.03887 -2.67462 D3 -2.93499 -0.00147 0.00000 -0.03632 -0.03548 -2.97047 D4 0.02246 -0.00037 0.00000 -0.03928 -0.03894 -0.01648 D5 -1.46785 -0.00214 0.00000 -0.06204 -0.06211 -1.52997 D6 1.48959 -0.00104 0.00000 -0.06501 -0.06558 1.42402 D7 -1.75041 -0.00056 0.00000 -0.07621 -0.07373 -1.82414 D8 -2.13082 -0.00113 0.00000 -0.08375 -0.08209 -2.21291 D9 1.77863 0.00000 0.00000 0.00528 0.00710 1.78572 D10 1.39822 -0.00056 0.00000 -0.00227 -0.00126 1.39695 D11 0.12926 0.00040 0.00000 -0.00783 -0.00729 0.12197 D12 -0.25115 -0.00017 0.00000 -0.01538 -0.01565 -0.26679 D13 1.90169 -0.00075 0.00000 -0.00728 -0.00456 1.89714 D14 -0.28795 -0.00048 0.00000 0.01904 0.01829 -0.26966 D15 -2.29037 -0.00034 0.00000 -0.00702 -0.00576 -2.29612 D16 -0.00223 0.00003 0.00000 -0.00674 -0.00840 -0.01063 D17 2.95798 0.00094 0.00000 0.01729 0.01589 2.97387 D18 -2.96194 -0.00107 0.00000 -0.00333 -0.00443 -2.96637 D19 -0.00173 -0.00016 0.00000 0.02070 0.01986 0.01813 D20 -0.61522 0.00045 0.00000 0.06694 0.06642 -0.54880 D21 2.94436 0.00110 0.00000 0.00911 0.00880 2.95316 D22 1.47400 0.00178 0.00000 0.01313 0.01206 1.48605 D23 2.71019 -0.00050 0.00000 0.04158 0.04096 2.75115 D24 -0.01341 0.00015 0.00000 -0.01625 -0.01666 -0.03007 D25 -1.48377 0.00084 0.00000 -0.01223 -0.01340 -1.49718 D26 1.74984 0.00102 0.00000 -0.04642 -0.04667 1.70317 D27 -1.78564 0.00018 0.00000 0.00887 0.00835 -1.77729 D28 -0.09122 0.00001 0.00000 -0.01113 -0.01112 -0.10233 D29 -1.98512 0.00063 0.00000 0.01701 0.01676 -1.96836 D30 0.20286 -0.00001 0.00000 0.02617 0.02618 0.22904 D31 2.19876 0.00080 0.00000 0.01548 0.01554 2.21430 D32 -0.30180 -0.00041 0.00000 0.03020 0.02929 -0.27251 D33 2.00106 -0.00078 0.00000 0.04743 0.04650 2.04757 D34 -2.05540 -0.00025 0.00000 -0.00190 -0.00187 -2.05727 D35 0.21080 -0.00010 0.00000 0.02847 0.02865 0.23945 D36 2.14435 -0.00054 0.00000 -0.00104 -0.00093 2.14342 D37 0.13987 0.00030 0.00000 -0.01692 -0.01652 0.12334 D38 1.58353 0.00060 0.00000 0.01661 0.01613 1.59966 D39 -2.01237 0.00178 0.00000 0.00910 0.00891 -2.00345 D40 0.03569 -0.00077 0.00000 0.02902 0.02966 0.06535 D41 -2.24422 -0.00016 0.00000 0.04738 0.04827 -2.19595 D42 1.34961 -0.00059 0.00000 0.01471 0.01514 1.36475 D43 -1.27877 -0.00009 0.00000 0.02639 0.02628 -1.25250 D44 2.72451 0.00052 0.00000 0.04475 0.04488 2.76939 D45 0.03515 0.00009 0.00000 0.01209 0.01175 0.04690 D46 2.33744 -0.00130 0.00000 0.03236 0.03210 2.36954 D47 0.05754 -0.00069 0.00000 0.05072 0.05070 0.10824 D48 -2.63182 -0.00113 0.00000 0.01805 0.01757 -2.61425 D49 -0.09765 0.00015 0.00000 -0.01217 -0.01209 -0.10974 D50 1.99399 -0.00130 0.00000 -0.01471 -0.01525 1.97874 D51 -1.58050 -0.00076 0.00000 0.02093 0.02037 -1.56013 Item Value Threshold Converged? Maximum Force 0.008425 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.208114 0.001800 NO RMS Displacement 0.039123 0.001200 NO Predicted change in Energy=-8.431573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438436 1.445682 -0.158175 2 6 0 -0.935060 0.158926 -0.167928 3 6 0 -0.068718 -0.917177 -0.200776 4 6 0 1.293562 -0.728652 -0.236728 5 1 0 0.450362 1.647357 -0.763856 6 1 0 -1.113065 2.292662 0.029757 7 1 0 -2.004367 -0.020534 0.027988 8 1 0 -0.474778 -1.931059 -0.046773 9 1 0 1.780009 0.136677 -0.722947 10 1 0 1.971033 -1.579931 -0.084308 11 6 0 0.658843 1.462533 1.616451 12 1 0 1.085527 2.438637 1.343727 13 1 0 -0.244064 1.518473 2.255629 14 6 0 1.494775 0.350518 1.641960 15 1 0 1.231796 -0.556347 2.224787 16 1 0 2.568749 0.463737 1.435699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379301 0.000000 3 C 2.391988 1.381891 0.000000 4 C 2.780956 2.399850 1.375733 0.000000 5 H 1.094297 2.118951 2.676441 2.575708 0.000000 6 H 1.099007 2.150254 3.383322 3.871848 1.868300 7 H 2.153273 1.101820 2.145469 3.383466 3.071575 8 H 3.378773 2.143495 1.102977 2.146832 3.764990 9 H 2.637036 2.771306 2.191133 1.105366 2.012905 10 H 3.868505 3.387622 2.147881 1.098578 3.631750 11 C 2.086529 2.724688 3.081344 2.939121 2.396557 12 H 2.358842 3.400728 3.870305 3.545820 2.339116 13 H 2.422711 2.863471 3.463677 3.691301 3.100988 14 C 2.859576 3.035868 2.728963 2.175904 2.925840 15 H 3.532181 3.306352 2.775769 2.468311 3.794593 16 H 3.542290 3.865386 3.397236 2.417624 3.275143 6 7 8 9 10 6 H 0.000000 7 H 2.478971 0.000000 8 H 4.272362 2.448538 0.000000 9 H 3.685744 3.861363 3.133178 0.000000 10 H 4.951933 4.271783 2.471172 1.841492 0.000000 11 C 2.519201 3.437352 3.945614 2.913364 3.724380 12 H 2.565470 4.162468 4.843788 3.170563 4.355719 13 H 2.511780 3.229488 4.153739 3.857220 4.470129 14 C 3.629319 3.871251 3.454931 2.391625 2.633144 15 H 4.293412 3.947882 3.156297 3.077329 2.631751 16 H 4.344813 4.809321 4.146785 2.321386 2.616155 11 12 13 14 15 11 C 0.000000 12 H 1.099644 0.000000 13 H 1.107663 1.856362 0.000000 14 C 1.391406 2.148644 2.182721 0.000000 15 H 2.185000 3.125315 2.546368 1.109617 0.000000 16 H 2.162870 2.471565 3.113947 1.099447 1.857600 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 0.109076 1.417721 0.511375 2 6 0 1.100585 0.908475 -0.301059 3 6 0 1.371394 -0.446613 -0.296350 4 6 0 0.672712 -1.305504 0.520224 5 1 0 -0.003712 0.975879 1.506131 6 1 0 -0.215796 2.460850 0.392386 7 1 0 1.555423 1.542540 -1.078935 8 1 0 2.051045 -0.855259 -1.062927 9 1 0 0.267335 -1.018693 1.507768 10 1 0 0.771072 -2.391750 0.388815 11 6 0 -1.580790 0.432369 -0.214598 12 1 0 -2.167861 0.813735 0.633414 13 1 0 -1.636690 1.055188 -1.128868 14 6 0 -1.314124 -0.931469 -0.284228 15 1 0 -1.049039 -1.419733 -1.244737 16 1 0 -1.724894 -1.612630 0.474765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4502807 3.7979430 2.4616258 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 142.2344066154 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994750 -0.006001 -0.005800 -0.101991 Ang= -11.75 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) = 0.113848243352 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.005249733 0.006176300 0.000293414 2 6 -0.016354528 0.006495209 0.004320429 3 6 0.006568209 -0.015465285 -0.002473540 4 6 0.011734844 0.000524062 0.004453717 5 1 0.005300690 0.007264284 -0.000090589 6 1 0.001072885 0.000890186 -0.000881607 7 1 -0.000321443 -0.000115327 0.000022497 8 1 0.000341013 -0.000106400 0.000123127 9 1 -0.003897700 -0.002565574 0.000897006 10 1 -0.000097477 -0.000792761 0.000433888 11 6 0.004026701 -0.008748662 0.000511765 12 1 0.000804365 0.001615874 0.001039088 13 1 0.003960760 -0.003209429 -0.004869791 14 6 -0.007210544 0.000688656 0.001627508 15 1 -0.000082638 0.007156040 -0.004234216 16 1 -0.000595406 0.000192829 -0.001172697 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354528 RMS 0.005042965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019587300 RMS 0.002972712 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 --- -0.09833 -0.00110 0.01020 0.01195 0.01543 Eigenvalues --- 0.01738 0.01788 0.02083 0.02357 0.02503 Eigenvalues --- 0.02862 0.03088 0.04036 0.04530 0.05237 Eigenvalues --- 0.05459 0.06572 0.06639 0.07196 0.07789 Eigenvalues --- 0.08389 0.09243 0.09919 0.10422 0.11972 Eigenvalues --- 0.12045 0.15987 0.16849 0.18741 0.21754 Eigenvalues --- 0.26882 0.29498 0.34144 0.34618 0.35981 Eigenvalues --- 0.37250 0.37511 0.39717 0.43147 0.74649 Eigenvalues --- 0.75708 0.85030 Eigenvectors required to have negative eigenvalues: A21 A17 A29 A34 D41 1 0.22341 -0.21904 -0.21838 0.21324 0.21267 D46 D44 R11 R12 R14 1 -0.20824 0.20703 0.20491 0.19463 0.18121 RFO step: Lambda0=5.211702852D-05 Lambda=-3.97681219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02589574 RMS(Int)= 0.00118113 Iteration 2 RMS(Cart)= 0.00096652 RMS(Int)= 0.00057046 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00057046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60650 0.00909 0.00000 -0.00655 -0.00666 2.59984 R2 2.06792 0.00535 0.00000 -0.00350 -0.00288 2.06504 R3 2.07682 -0.00012 0.00000 -0.00046 -0.00046 2.07636 R4 4.57826 -0.00254 0.00000 -0.02173 -0.02130 4.55696 R5 2.61140 0.01959 0.00000 0.00345 0.00345 2.61485 R6 2.08214 0.00033 0.00000 0.00120 0.00120 2.08333 R7 2.59976 0.00605 0.00000 0.00571 0.00583 2.60559 R8 2.08432 -0.00001 0.00000 -0.00104 -0.00104 2.08328 R9 2.08884 -0.00240 0.00000 0.00306 0.00306 2.09190 R10 2.07601 0.00061 0.00000 0.00099 0.00099 2.07700 R11 4.66443 -0.00376 0.00000 -0.06752 -0.06732 4.59711 R12 4.52884 0.00153 0.00000 -0.11179 -0.11232 4.41651 R13 4.42029 -0.00144 0.00000 -0.17808 -0.17793 4.24236 R14 4.51952 -0.00046 0.00000 -0.04170 -0.04182 4.47770 R15 2.07803 0.00219 0.00000 0.00536 0.00525 2.08328 R16 2.09318 -0.00284 0.00000 -0.00679 -0.00764 2.08554 R17 2.62938 -0.00716 0.00000 -0.00300 -0.00300 2.62638 R18 2.09687 -0.00486 0.00000 -0.00445 -0.00442 2.09245 R19 2.07765 -0.00034 0.00000 0.00229 0.00229 2.07994 A1 2.04931 0.00382 0.00000 0.04629 0.04387 2.09317 A2 2.09342 -0.00002 0.00000 0.00458 0.00363 2.09705 A3 1.63480 -0.00317 0.00000 -0.01440 -0.01362 1.62118 A4 2.03890 -0.00270 0.00000 -0.00932 -0.01052 2.02838 A5 2.07231 -0.00226 0.00000 -0.09966 -0.09817 1.97414 A6 1.42601 0.00283 0.00000 0.02448 0.02349 1.44950 A7 2.09545 -0.00176 0.00000 0.01260 0.01181 2.10725 A8 2.09453 0.00103 0.00000 -0.00492 -0.00475 2.08979 A9 2.07809 0.00043 0.00000 -0.00352 -0.00323 2.07486 A10 2.11146 0.00011 0.00000 -0.00150 -0.00195 2.10951 A11 2.07338 0.00000 0.00000 -0.00116 -0.00100 2.07238 A12 2.08767 -0.00043 0.00000 0.00119 0.00145 2.08912 A13 2.15861 0.00021 0.00000 -0.01553 -0.01667 2.14194 A14 2.09536 -0.00056 0.00000 -0.00170 -0.00172 2.09364 A15 1.52951 -0.00150 0.00000 0.02231 0.02309 1.55260 A16 1.97824 0.00046 0.00000 0.00310 0.00311 1.98135 A17 1.97689 -0.00044 0.00000 0.02944 0.02941 2.00630 A18 1.50191 0.00165 0.00000 -0.01189 -0.01197 1.48993 A19 1.05492 0.00066 0.00000 0.08585 0.08528 1.14021 A20 1.35327 0.00109 0.00000 0.09884 0.09937 1.45265 A21 1.14016 0.00036 0.00000 -0.02906 -0.02893 1.11123 A22 2.09247 -0.00075 0.00000 -0.03783 -0.03828 2.05419 A23 1.70329 0.00460 0.00000 0.01700 0.01731 1.72060 A24 1.99828 0.00047 0.00000 0.01665 0.01583 2.01410 A25 2.07242 0.00151 0.00000 0.00745 0.00675 2.07916 A26 2.11707 -0.00284 0.00000 0.00325 0.00287 2.11994 A27 1.03439 0.00219 0.00000 0.04641 0.04559 1.07998 A28 1.69611 0.00338 0.00000 -0.00380 -0.00360 1.69250 A29 2.06528 -0.00130 0.00000 0.01843 0.01842 2.08370 A30 1.27364 -0.00037 0.00000 0.02036 0.02022 1.29386 A31 2.11813 -0.00121 0.00000 -0.00397 -0.00430 2.11383 A32 2.09569 -0.00062 0.00000 -0.00841 -0.00846 2.08724 A33 1.99787 0.00104 0.00000 -0.00192 -0.00225 1.99562 A34 1.07846 0.00165 0.00000 -0.01778 -0.01789 1.06057 D1 0.65458 0.00093 0.00000 -0.07609 -0.07660 0.57799 D2 -2.67462 -0.00092 0.00000 -0.05095 -0.05162 -2.72624 D3 -2.97047 0.00266 0.00000 0.01386 0.01440 -2.95607 D4 -0.01648 0.00081 0.00000 0.03899 0.03937 0.02288 D5 -1.52997 0.00411 0.00000 0.03382 0.03365 -1.49631 D6 1.42402 0.00227 0.00000 0.05896 0.05862 1.48264 D7 -1.82414 0.00317 0.00000 0.06604 0.06781 -1.75634 D8 -2.21291 0.00302 0.00000 0.06947 0.06998 -2.14293 D9 1.78572 0.00081 0.00000 -0.02433 -0.02292 1.76280 D10 1.39695 0.00067 0.00000 -0.02089 -0.02074 1.37621 D11 0.12197 0.00009 0.00000 0.00585 0.00648 0.12846 D12 -0.26679 -0.00005 0.00000 0.00928 0.00866 -0.25813 D13 1.89714 0.00102 0.00000 -0.01129 -0.00959 1.88755 D14 -0.26966 -0.00041 0.00000 -0.01309 -0.01363 -0.28329 D15 -2.29612 0.00140 0.00000 -0.00501 -0.00452 -2.30065 D16 -0.01063 0.00051 0.00000 0.00790 0.00736 -0.00326 D17 2.97387 -0.00179 0.00000 -0.00273 -0.00309 2.97078 D18 -2.96637 0.00227 0.00000 -0.01682 -0.01722 -2.98359 D19 0.01813 -0.00003 0.00000 -0.02746 -0.02767 -0.00954 D20 -0.54880 -0.00213 0.00000 -0.03267 -0.03264 -0.58145 D21 2.95316 -0.00262 0.00000 0.01487 0.01498 2.96814 D22 1.48605 -0.00370 0.00000 0.01541 0.01521 1.50126 D23 2.75115 0.00015 0.00000 -0.02174 -0.02187 2.72928 D24 -0.03007 -0.00033 0.00000 0.02580 0.02575 -0.00431 D25 -1.49718 -0.00142 0.00000 0.02634 0.02599 -1.47119 D26 1.70317 -0.00155 0.00000 0.04485 0.04498 1.74815 D27 -1.77729 -0.00128 0.00000 -0.00043 -0.00046 -1.77775 D28 -0.10233 0.00069 0.00000 0.00101 0.00095 -0.10138 D29 -1.96836 -0.00059 0.00000 -0.00630 -0.00657 -1.97493 D30 0.22904 -0.00122 0.00000 -0.00484 -0.00473 0.22431 D31 2.21430 -0.00004 0.00000 -0.00332 -0.00337 2.21093 D32 -0.27251 -0.00065 0.00000 -0.02210 -0.02251 -0.29502 D33 2.04757 -0.00086 0.00000 -0.02936 -0.03027 2.01729 D34 -2.05727 -0.00179 0.00000 -0.00965 -0.00935 -2.06662 D35 0.23945 -0.00140 0.00000 -0.00608 -0.00596 0.23348 D36 2.14342 -0.00021 0.00000 -0.00135 -0.00105 2.14237 D37 0.12334 0.00056 0.00000 0.01280 0.01284 0.13618 D38 1.59966 -0.00140 0.00000 -0.04097 -0.04130 1.55835 D39 -2.00345 -0.00289 0.00000 0.02319 0.02336 -1.98010 D40 0.06535 -0.00185 0.00000 -0.01284 -0.01232 0.05303 D41 -2.19595 -0.00231 0.00000 -0.03162 -0.03106 -2.22701 D42 1.36475 -0.00034 0.00000 0.00880 0.00918 1.37393 D43 -1.25250 -0.00250 0.00000 0.02241 0.02251 -1.22999 D44 2.76939 -0.00297 0.00000 0.00362 0.00377 2.77316 D45 0.04690 -0.00100 0.00000 0.04404 0.04400 0.09091 D46 2.36954 -0.00063 0.00000 -0.04665 -0.04674 2.32280 D47 0.10824 -0.00109 0.00000 -0.06544 -0.06547 0.04276 D48 -2.61425 0.00088 0.00000 -0.02501 -0.02524 -2.63949 D49 -0.10974 0.00075 0.00000 0.00141 0.00140 -0.10834 D50 1.97874 0.00341 0.00000 0.01037 0.01039 1.98913 D51 -1.56013 0.00120 0.00000 -0.02938 -0.02925 -1.58938 Item Value Threshold Converged? Maximum Force 0.019587 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.121155 0.001800 NO RMS Displacement 0.025751 0.001200 NO Predicted change in Energy=-1.570336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468134 1.452562 -0.174754 2 6 0 -0.944248 0.161800 -0.176504 3 6 0 -0.073197 -0.913268 -0.189862 4 6 0 1.291595 -0.717739 -0.205598 5 1 0 0.459847 1.692115 -0.699743 6 1 0 -1.151536 2.292650 0.010976 7 1 0 -2.018265 -0.025092 -0.012305 8 1 0 -0.478066 -1.925581 -0.026620 9 1 0 1.767512 0.138918 -0.720438 10 1 0 1.969777 -1.568857 -0.051680 11 6 0 0.682624 1.449920 1.614091 12 1 0 1.102422 2.426551 1.322025 13 1 0 -0.235426 1.492911 2.225089 14 6 0 1.511055 0.334064 1.627041 15 1 0 1.252769 -0.563440 2.221880 16 1 0 2.587438 0.453986 1.430909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375774 0.000000 3 C 2.398615 1.383719 0.000000 4 C 2.794245 2.402796 1.378818 0.000000 5 H 1.092770 2.141758 2.707792 2.596802 0.000000 6 H 1.098764 2.149102 3.388371 3.883070 1.860730 7 H 2.147733 1.102453 2.145616 3.387078 3.092314 8 H 3.381403 2.144049 1.102426 2.150027 3.797433 9 H 2.649819 2.765868 2.185593 1.106986 2.030477 10 H 3.884267 3.391503 2.150031 1.099101 3.651549 11 C 2.127021 2.740839 3.067600 2.894971 2.337118 12 H 2.378160 3.400521 3.849970 3.500854 2.244960 13 H 2.411437 2.835830 3.412917 3.623121 3.012928 14 C 2.900808 3.051386 2.714190 2.124386 2.891931 15 H 3.573461 3.332432 2.774359 2.432687 3.775200 16 H 3.593303 3.891266 3.402243 2.393805 3.255654 6 7 8 9 10 6 H 0.000000 7 H 2.474609 0.000000 8 H 4.271819 2.446277 0.000000 9 H 3.700590 3.854926 3.128283 0.000000 10 H 4.965657 4.276592 2.473826 1.845167 0.000000 11 C 2.577657 3.480751 3.928503 2.888898 3.680294 12 H 2.610958 4.186845 4.822637 3.138035 4.313079 13 H 2.526091 3.238639 4.100628 3.810667 4.406929 14 C 3.679281 3.908011 3.434704 2.369495 2.578689 15 H 4.338897 3.997633 3.147534 3.068469 2.587284 16 H 4.401910 4.850245 4.145364 2.323755 2.582918 11 12 13 14 15 11 C 0.000000 12 H 1.102425 0.000000 13 H 1.103623 1.864684 0.000000 14 C 1.389820 2.153722 2.179629 0.000000 15 H 2.179011 3.126082 2.538368 1.107276 0.000000 16 H 2.157256 2.471465 3.111052 1.100658 1.855298 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 0.399939 1.399839 0.499007 2 6 0 1.267331 0.683638 -0.293105 3 6 0 1.255443 -0.699996 -0.283398 4 6 0 0.377786 -1.394222 0.522150 5 1 0 0.099652 1.006116 1.473151 6 1 0 0.293248 2.484540 0.360003 7 1 0 1.871190 1.205622 -1.053558 8 1 0 1.843720 -1.240479 -1.043103 9 1 0 0.054590 -1.023453 1.513861 10 1 0 0.264720 -2.480858 0.401900 11 6 0 -1.472698 0.701593 -0.228936 12 1 0 -1.967064 1.203522 0.619008 13 1 0 -1.364501 1.311506 -1.142327 14 6 0 -1.458712 -0.687284 -0.278181 15 1 0 -1.298036 -1.224370 -1.233053 16 1 0 -2.012058 -1.263558 0.478896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4352032 3.8205083 2.4556921 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 142.2667870915 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995337 0.005352 0.004259 0.096220 Ang= 11.07 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) = 0.112791097866 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 -0.003270463 0.006268592 0.002169953 2 6 -0.014975992 0.006321710 0.000984789 3 6 0.007871179 -0.013337740 -0.001024597 4 6 0.008940652 -0.000213317 0.000117258 5 1 0.003695855 0.004582229 -0.003931598 6 1 0.000782532 0.000496186 -0.000691418 7 1 -0.000123465 -0.000133770 0.000483854 8 1 0.000347920 -0.000226915 -0.000039864 9 1 -0.003464069 -0.002921652 0.001320471 10 1 -0.000149897 -0.000596949 0.000430030 11 6 0.004212390 -0.007025315 0.000304391 12 1 -0.000246644 -0.000529280 0.002649093 13 1 0.003301835 -0.001867330 -0.002387210 14 6 -0.005906803 0.003830709 0.003800310 15 1 -0.000544348 0.005361843 -0.003020331 16 1 -0.000470681 -0.000009003 -0.001165131 ------------------------------------------------------------------- Cartesian Forces: Max 0.014975992 RMS 0.004363524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017621005 RMS 0.002515696 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 --- -0.10372 0.00666 0.01031 0.01216 0.01433 Eigenvalues --- 0.01745 0.01790 0.02048 0.02376 0.02479 Eigenvalues --- 0.02846 0.03081 0.04023 0.04588 0.05355 Eigenvalues --- 0.05501 0.06544 0.06888 0.07183 0.08071 Eigenvalues --- 0.08507 0.09249 0.10020 0.10447 0.12007 Eigenvalues --- 0.12117 0.16182 0.16948 0.19289 0.21803 Eigenvalues --- 0.26941 0.29520 0.34414 0.34836 0.35996 Eigenvalues --- 0.37270 0.37537 0.39779 0.45479 0.74814 Eigenvalues --- 0.76396 0.85316 Eigenvectors required to have negative eigenvalues: D44 A21 A17 D46 A29 1 0.23000 0.22143 -0.21933 -0.21475 -0.21474 D41 A34 R11 A22 A27 1 0.21015 0.20937 0.19493 -0.19196 0.18659 RFO step: Lambda0=1.061810822D-04 Lambda=-2.12274598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02034846 RMS(Int)= 0.00053314 Iteration 2 RMS(Cart)= 0.00046625 RMS(Int)= 0.00018909 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59984 0.00764 0.00000 0.01237 0.01238 2.61221 R2 2.06504 0.00462 0.00000 0.01843 0.01843 2.08346 R3 2.07636 -0.00022 0.00000 0.00033 0.00033 2.07669 R4 4.55696 -0.00106 0.00000 0.00340 0.00366 4.56062 R5 2.61485 0.01762 0.00000 0.02354 0.02350 2.63835 R6 2.08333 0.00022 0.00000 -0.00101 -0.00101 2.08233 R7 2.60559 0.00360 0.00000 0.00266 0.00261 2.60820 R8 2.08328 0.00007 0.00000 -0.00093 -0.00093 2.08236 R9 2.09190 -0.00299 0.00000 -0.00960 -0.00952 2.08238 R10 2.07700 0.00043 0.00000 0.00009 0.00009 2.07709 R11 4.59711 -0.00139 0.00000 0.00090 0.00076 4.59787 R12 4.41651 0.00262 0.00000 0.02002 0.02033 4.43684 R13 4.24236 0.00006 0.00000 0.06382 0.06347 4.30583 R14 4.47770 0.00045 0.00000 0.02164 0.02156 4.49926 R15 2.08328 -0.00067 0.00000 -0.00881 -0.00886 2.07443 R16 2.08554 -0.00213 0.00000 -0.00346 -0.00350 2.08205 R17 2.62638 -0.00709 0.00000 -0.01191 -0.01187 2.61451 R18 2.09245 -0.00362 0.00000 -0.01269 -0.01267 2.07978 R19 2.07994 -0.00025 0.00000 -0.00111 -0.00111 2.07883 A1 2.09317 0.00189 0.00000 0.02942 0.02940 2.12258 A2 2.09705 0.00017 0.00000 -0.00470 -0.00467 2.09238 A3 1.62118 -0.00177 0.00000 -0.02203 -0.02205 1.59913 A4 2.02838 -0.00161 0.00000 -0.02917 -0.02919 1.99919 A5 1.97414 -0.00125 0.00000 0.01262 0.01261 1.98675 A6 1.44950 0.00180 0.00000 0.01799 0.01824 1.46774 A7 2.10725 -0.00190 0.00000 0.00968 0.00977 2.11702 A8 2.08979 0.00105 0.00000 -0.00244 -0.00252 2.08727 A9 2.07486 0.00056 0.00000 -0.00907 -0.00915 2.06572 A10 2.10951 0.00005 0.00000 0.00522 0.00527 2.11477 A11 2.07238 0.00009 0.00000 -0.00494 -0.00498 2.06741 A12 2.08912 -0.00041 0.00000 -0.00097 -0.00101 2.08811 A13 2.14194 0.00042 0.00000 -0.02122 -0.02098 2.12096 A14 2.09364 -0.00049 0.00000 0.00150 0.00142 2.09506 A15 1.55260 -0.00124 0.00000 -0.00283 -0.00311 1.54949 A16 1.98135 0.00030 0.00000 0.01740 0.01727 1.99862 A17 2.00630 -0.00093 0.00000 0.01031 0.01034 2.01664 A18 1.48993 0.00160 0.00000 0.00093 0.00092 1.49085 A19 1.14021 0.00000 0.00000 -0.01777 -0.01774 1.12247 A20 1.45265 -0.00033 0.00000 -0.01795 -0.01805 1.43459 A21 1.11123 0.00113 0.00000 -0.00671 -0.00684 1.10439 A22 2.05419 -0.00049 0.00000 0.01288 0.01295 2.06714 A23 1.72060 0.00340 0.00000 0.02510 0.02537 1.74598 A24 2.01410 -0.00005 0.00000 -0.00979 -0.01022 2.00388 A25 2.07916 0.00117 0.00000 0.01420 0.01328 2.09244 A26 2.11994 -0.00178 0.00000 -0.02591 -0.02631 2.09363 A27 1.07998 0.00168 0.00000 -0.01007 -0.01020 1.06978 A28 1.69250 0.00309 0.00000 0.00853 0.00836 1.70087 A29 2.08370 -0.00180 0.00000 -0.00105 -0.00112 2.08258 A30 1.29386 -0.00040 0.00000 -0.00816 -0.00805 1.28581 A31 2.11383 -0.00080 0.00000 -0.02295 -0.02280 2.09103 A32 2.08724 -0.00054 0.00000 0.00966 0.00961 2.09684 A33 1.99562 0.00082 0.00000 0.01714 0.01706 2.01267 A34 1.06057 0.00181 0.00000 0.00170 0.00166 1.06223 D1 0.57799 0.00127 0.00000 0.02323 0.02315 0.60114 D2 -2.72624 -0.00066 0.00000 0.00925 0.00921 -2.71704 D3 -2.95607 0.00222 0.00000 0.00386 0.00369 -2.95237 D4 0.02288 0.00029 0.00000 -0.01012 -0.01025 0.01264 D5 -1.49631 0.00328 0.00000 0.01198 0.01214 -1.48417 D6 1.48264 0.00135 0.00000 -0.00199 -0.00180 1.48084 D7 -1.75634 0.00199 0.00000 0.00507 0.00474 -1.75160 D8 -2.14293 0.00218 0.00000 0.01120 0.01082 -2.13211 D9 1.76280 0.00073 0.00000 0.01901 0.01874 1.78154 D10 1.37621 0.00092 0.00000 0.02514 0.02482 1.40103 D11 0.12846 -0.00006 0.00000 0.00414 0.00412 0.13257 D12 -0.25813 0.00013 0.00000 0.01026 0.01020 -0.24793 D13 1.88755 0.00067 0.00000 0.01562 0.01551 1.90306 D14 -0.28329 -0.00008 0.00000 -0.01032 -0.01033 -0.29362 D15 -2.30065 0.00101 0.00000 0.01312 0.01282 -2.28782 D16 -0.00326 0.00003 0.00000 0.00023 0.00035 -0.00292 D17 2.97078 -0.00183 0.00000 -0.00465 -0.00461 2.96617 D18 -2.98359 0.00190 0.00000 0.01350 0.01355 -2.97004 D19 -0.00954 0.00004 0.00000 0.00862 0.00859 -0.00095 D20 -0.58145 -0.00158 0.00000 -0.02035 -0.02040 -0.60185 D21 2.96814 -0.00231 0.00000 -0.01756 -0.01775 2.95039 D22 1.50126 -0.00348 0.00000 -0.01688 -0.01689 1.48438 D23 2.72928 0.00025 0.00000 -0.01505 -0.01502 2.71427 D24 -0.00431 -0.00048 0.00000 -0.01227 -0.01237 -0.01669 D25 -1.47119 -0.00165 0.00000 -0.01158 -0.01151 -1.48270 D26 1.74815 -0.00157 0.00000 0.00010 -0.00023 1.74792 D27 -1.77775 -0.00105 0.00000 -0.00522 -0.00552 -1.78327 D28 -0.10138 0.00058 0.00000 0.00986 0.00985 -0.09153 D29 -1.97493 -0.00047 0.00000 0.00207 0.00193 -1.97299 D30 0.22431 -0.00098 0.00000 -0.02060 -0.02071 0.20360 D31 2.21093 0.00000 0.00000 0.00034 0.00025 2.21118 D32 -0.29502 -0.00019 0.00000 -0.01088 -0.01093 -0.30596 D33 2.01729 0.00001 0.00000 -0.01495 -0.01481 2.00248 D34 -2.06662 -0.00156 0.00000 0.00095 0.00091 -2.06571 D35 0.23348 -0.00115 0.00000 -0.02284 -0.02283 0.21065 D36 2.14237 -0.00022 0.00000 -0.00704 -0.00704 2.13533 D37 0.13618 0.00030 0.00000 0.00565 0.00567 0.14185 D38 1.55835 -0.00117 0.00000 0.03401 0.03355 1.59190 D39 -1.98010 -0.00264 0.00000 -0.02058 -0.02033 -2.00043 D40 0.05303 -0.00156 0.00000 -0.03043 -0.03028 0.02275 D41 -2.22701 -0.00137 0.00000 -0.02111 -0.02094 -2.24795 D42 1.37393 -0.00029 0.00000 -0.03526 -0.03504 1.33889 D43 -1.22999 -0.00217 0.00000 -0.07024 -0.07056 -1.30055 D44 2.77316 -0.00199 0.00000 -0.06091 -0.06122 2.71194 D45 0.09091 -0.00090 0.00000 -0.07507 -0.07532 0.01559 D46 2.32280 -0.00035 0.00000 -0.00796 -0.00818 2.31462 D47 0.04276 -0.00016 0.00000 0.00137 0.00116 0.04392 D48 -2.63949 0.00092 0.00000 -0.01279 -0.01294 -2.65243 D49 -0.10834 0.00070 0.00000 0.01143 0.01135 -0.09699 D50 1.98913 0.00281 0.00000 0.00048 0.00047 1.98960 D51 -1.58938 0.00148 0.00000 0.01278 0.01272 -1.57667 Item Value Threshold Converged? Maximum Force 0.017621 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.106237 0.001800 NO RMS Displacement 0.020516 0.001200 NO Predicted change in Energy=-1.049223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467509 1.467877 -0.178857 2 6 0 -0.939419 0.168601 -0.179292 3 6 0 -0.065717 -0.920346 -0.188754 4 6 0 1.302379 -0.738396 -0.201470 5 1 0 0.453751 1.748333 -0.715678 6 1 0 -1.158855 2.301469 0.007770 7 1 0 -2.010575 -0.021329 -0.003843 8 1 0 -0.480000 -1.927342 -0.019658 9 1 0 1.766369 0.105681 -0.736759 10 1 0 1.972600 -1.592097 -0.027910 11 6 0 0.678909 1.442906 1.601331 12 1 0 1.086074 2.434132 1.363176 13 1 0 -0.230769 1.453826 2.222836 14 6 0 1.514582 0.340401 1.619133 15 1 0 1.246207 -0.539802 2.222851 16 1 0 2.588141 0.457587 1.409631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382323 0.000000 3 C 2.421806 1.396156 0.000000 4 C 2.828543 2.418428 1.380200 0.000000 5 H 1.102521 2.173519 2.769358 2.677387 0.000000 6 H 1.098938 2.152271 3.407883 3.916916 1.851981 7 H 2.151607 1.101921 2.150557 3.395424 3.116298 8 H 3.398972 2.151633 1.101937 2.150238 3.855765 9 H 2.675265 2.763334 2.170156 1.101947 2.102788 10 H 3.916677 3.406293 2.152175 1.099147 3.733417 11 C 2.117539 2.722766 3.056768 2.897738 2.347875 12 H 2.392725 3.407999 3.871386 3.543986 2.278549 13 H 2.413374 2.814997 3.388171 3.610213 3.031529 14 C 2.903904 3.047289 2.712063 2.126835 2.925574 15 H 3.568726 3.324017 2.771606 2.433090 3.807690 16 H 3.589008 3.879674 3.390648 2.383108 3.276978 6 7 8 9 10 6 H 0.000000 7 H 2.474055 0.000000 8 H 4.283040 2.444544 0.000000 9 H 3.732659 3.849493 3.113453 0.000000 10 H 4.996713 4.281772 2.475420 1.851336 0.000000 11 C 2.579525 3.457440 3.915258 2.904721 3.679580 12 H 2.625725 4.181777 4.836038 3.208459 4.351042 13 H 2.546834 3.209656 4.064872 3.816445 4.381591 14 C 3.686400 3.897644 3.436081 2.380907 2.580132 15 H 4.331712 3.979147 3.151809 3.073517 2.588609 16 H 4.405122 4.834817 4.140560 2.325110 2.578104 11 12 13 14 15 11 C 0.000000 12 H 1.097739 0.000000 13 H 1.101772 1.853130 0.000000 14 C 1.383540 2.152404 2.156484 0.000000 15 H 2.153891 3.099834 2.481131 1.100572 0.000000 16 H 2.157028 2.482961 3.098394 1.100069 1.859273 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 0.359833 1.425023 0.499988 2 6 0 1.245908 0.717442 -0.290592 3 6 0 1.270267 -0.678475 -0.282030 4 6 0 0.411654 -1.402976 0.519740 5 1 0 0.060757 1.064454 1.498035 6 1 0 0.233820 2.506153 0.348518 7 1 0 1.829772 1.246366 -1.061028 8 1 0 1.871159 -1.197781 -1.045911 9 1 0 0.105112 -1.037812 1.513205 10 1 0 0.317869 -2.489724 0.384431 11 6 0 -1.475683 0.663553 -0.231459 12 1 0 -2.018747 1.175805 0.573345 13 1 0 -1.378218 1.241629 -1.164320 14 6 0 -1.441460 -0.719062 -0.268713 15 1 0 -1.275280 -1.236606 -1.225683 16 1 0 -1.969359 -1.305515 0.497803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797115 3.8436070 2.4474686 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 142.1265621920 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.001307 0.000182 -0.011928 Ang= 1.38 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) = 0.111796753367 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854176 -0.000016792 -0.000064994 2 6 -0.000772508 0.002051528 0.000054506 3 6 -0.000122267 -0.000927829 -0.000275269 4 6 0.002437682 0.000023793 0.000647326 5 1 -0.001258782 -0.000907430 -0.000358398 6 1 0.000032080 0.000001899 0.000167017 7 1 -0.000031192 0.000108298 0.000092311 8 1 -0.000061282 0.000007750 0.000154582 9 1 -0.000741720 -0.000307475 0.000791137 10 1 -0.000146863 -0.000031173 -0.000031857 11 6 -0.000536856 -0.001443126 0.003101817 12 1 0.000775867 0.001628609 -0.000633255 13 1 0.000304569 -0.000736861 -0.001839619 14 6 -0.000878264 0.000349983 -0.000454470 15 1 0.000219896 0.000184764 -0.001185066 16 1 -0.000074536 0.000014060 -0.000165768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101817 RMS 0.000901993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670413 RMS 0.000383663 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 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10224 0.00762 0.01030 0.01294 0.01439 Eigenvalues --- 0.01697 0.01953 0.02091 0.02312 0.02472 Eigenvalues --- 0.02956 0.03082 0.03851 0.04531 0.05099 Eigenvalues --- 0.05462 0.06606 0.06900 0.07130 0.07946 Eigenvalues --- 0.08458 0.09202 0.10034 0.10589 0.11998 Eigenvalues --- 0.12119 0.16176 0.16965 0.19217 0.21730 Eigenvalues --- 0.26749 0.29621 0.34411 0.34907 0.35991 Eigenvalues --- 0.37272 0.37541 0.39754 0.46064 0.74999 Eigenvalues --- 0.76401 0.85353 Eigenvectors required to have negative eigenvalues: D44 A21 A17 A29 D46 1 0.22912 0.22207 -0.22092 -0.21583 -0.21546 A34 D41 A22 A27 R11 1 0.21170 0.21120 -0.19527 0.18921 0.18800 RFO step: Lambda0=7.034397801D-07 Lambda=-1.65607902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721198 RMS(Int)= 0.00007014 Iteration 2 RMS(Cart)= 0.00006414 RMS(Int)= 0.00003848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00100 0.00000 0.00221 0.00220 2.61441 R2 2.08346 -0.00115 0.00000 -0.01028 -0.01030 2.07316 R3 2.07669 0.00001 0.00000 0.00023 0.00023 2.07692 R4 4.56062 -0.00058 0.00000 -0.01650 -0.01648 4.54414 R5 2.63835 0.00148 0.00000 0.00403 0.00402 2.64237 R6 2.08233 0.00003 0.00000 -0.00032 -0.00032 2.08201 R7 2.60820 0.00108 0.00000 0.00454 0.00454 2.61274 R8 2.08236 0.00004 0.00000 -0.00052 -0.00052 2.08184 R9 2.08238 -0.00070 0.00000 -0.00249 -0.00250 2.07988 R10 2.07709 -0.00007 0.00000 -0.00053 -0.00053 2.07656 R11 4.59787 -0.00080 0.00000 -0.02064 -0.02066 4.57722 R12 4.43684 0.00038 0.00000 0.01441 0.01439 4.45123 R13 4.30583 0.00040 0.00000 0.03077 0.03077 4.33661 R14 4.49926 -0.00043 0.00000 -0.01034 -0.01032 4.48894 R15 2.07443 0.00167 0.00000 0.00649 0.00649 2.08092 R16 2.08205 -0.00098 0.00000 -0.00370 -0.00369 2.07836 R17 2.61451 -0.00055 0.00000 -0.00015 -0.00014 2.61437 R18 2.07978 -0.00048 0.00000 -0.00020 -0.00019 2.07958 R19 2.07883 -0.00004 0.00000 0.00151 0.00151 2.08034 A1 2.12258 0.00015 0.00000 -0.00665 -0.00671 2.11586 A2 2.09238 -0.00014 0.00000 -0.00142 -0.00143 2.09095 A3 1.59913 -0.00034 0.00000 -0.00486 -0.00481 1.59432 A4 1.99919 0.00000 0.00000 0.00231 0.00226 2.00144 A5 1.98675 0.00025 0.00000 0.01302 0.01298 1.99973 A6 1.46774 0.00006 0.00000 0.00742 0.00741 1.47515 A7 2.11702 -0.00007 0.00000 -0.00304 -0.00310 2.11393 A8 2.08727 -0.00007 0.00000 0.00088 0.00089 2.08815 A9 2.06572 0.00012 0.00000 0.00074 0.00075 2.06647 A10 2.11477 -0.00016 0.00000 -0.00200 -0.00204 2.11274 A11 2.06741 0.00002 0.00000 0.00010 0.00012 2.06753 A12 2.08811 0.00011 0.00000 0.00161 0.00162 2.08973 A13 2.12096 -0.00036 0.00000 -0.01286 -0.01287 2.10809 A14 2.09506 0.00020 0.00000 -0.00143 -0.00144 2.09361 A15 1.54949 -0.00020 0.00000 0.00740 0.00742 1.55691 A16 1.99862 0.00020 0.00000 0.01057 0.01054 2.00916 A17 2.01664 0.00014 0.00000 0.00395 0.00397 2.02061 A18 1.49085 0.00005 0.00000 -0.00174 -0.00175 1.48910 A19 1.12247 -0.00007 0.00000 -0.00510 -0.00517 1.11730 A20 1.43459 0.00019 0.00000 -0.00819 -0.00824 1.42635 A21 1.10439 -0.00003 0.00000 -0.00217 -0.00218 1.10221 A22 2.06714 -0.00042 0.00000 -0.00973 -0.00985 2.05729 A23 1.74598 0.00005 0.00000 -0.01175 -0.01178 1.73420 A24 2.00388 0.00025 0.00000 0.01071 0.01073 2.01461 A25 2.09244 -0.00038 0.00000 -0.00406 -0.00410 2.08834 A26 2.09363 0.00029 0.00000 0.00083 0.00071 2.09435 A27 1.06978 0.00031 0.00000 0.00782 0.00779 1.07757 A28 1.70087 0.00030 0.00000 0.00538 0.00538 1.70625 A29 2.08258 -0.00020 0.00000 -0.00387 -0.00388 2.07869 A30 1.28581 -0.00014 0.00000 -0.00577 -0.00576 1.28005 A31 2.09103 0.00001 0.00000 0.00211 0.00211 2.09314 A32 2.09684 -0.00013 0.00000 -0.00421 -0.00420 2.09264 A33 2.01267 0.00011 0.00000 0.00288 0.00286 2.01554 A34 1.06223 0.00011 0.00000 0.00225 0.00225 1.06449 D1 0.60114 0.00016 0.00000 0.01220 0.01218 0.61332 D2 -2.71704 0.00009 0.00000 0.00284 0.00283 -2.71421 D3 -2.95237 0.00017 0.00000 -0.00365 -0.00364 -2.95601 D4 0.01264 0.00010 0.00000 -0.01300 -0.01299 -0.00036 D5 -1.48417 0.00005 0.00000 0.00217 0.00219 -1.48198 D6 1.48084 -0.00002 0.00000 -0.00719 -0.00716 1.47368 D7 -1.75160 0.00005 0.00000 -0.00866 -0.00866 -1.76026 D8 -2.13211 -0.00020 0.00000 -0.01115 -0.01114 -2.14324 D9 1.78154 0.00008 0.00000 0.00708 0.00708 1.78862 D10 1.40103 -0.00018 0.00000 0.00459 0.00460 1.40564 D11 0.13257 -0.00012 0.00000 -0.00934 -0.00943 0.12314 D12 -0.24793 -0.00037 0.00000 -0.01184 -0.01191 -0.25984 D13 1.90306 0.00022 0.00000 0.01592 0.01593 1.91899 D14 -0.29362 0.00016 0.00000 0.02170 0.02181 -0.27181 D15 -2.28782 0.00011 0.00000 0.01480 0.01477 -2.27306 D16 -0.00292 0.00017 0.00000 -0.00320 -0.00318 -0.00610 D17 2.96617 -0.00001 0.00000 -0.00495 -0.00494 2.96123 D18 -2.97004 0.00026 0.00000 0.00602 0.00604 -2.96400 D19 -0.00095 0.00008 0.00000 0.00427 0.00428 0.00333 D20 -0.60185 0.00001 0.00000 -0.00345 -0.00342 -0.60526 D21 2.95039 -0.00015 0.00000 0.00475 0.00472 2.95511 D22 1.48438 -0.00007 0.00000 0.00232 0.00231 1.48669 D23 2.71427 0.00020 0.00000 -0.00153 -0.00148 2.71278 D24 -0.01669 0.00004 0.00000 0.00667 0.00665 -0.01003 D25 -1.48270 0.00012 0.00000 0.00425 0.00425 -1.47845 D26 1.74792 -0.00037 0.00000 0.00440 0.00437 1.75229 D27 -1.78327 -0.00021 0.00000 -0.00565 -0.00570 -1.78897 D28 -0.09153 0.00003 0.00000 -0.00006 -0.00005 -0.09158 D29 -1.97299 0.00042 0.00000 0.00857 0.00855 -1.96445 D30 0.20360 -0.00006 0.00000 -0.00081 -0.00082 0.20278 D31 2.21118 0.00021 0.00000 0.01066 0.01065 2.22183 D32 -0.30596 0.00027 0.00000 0.02620 0.02603 -0.27993 D33 2.00248 0.00040 0.00000 0.00971 0.00976 2.01224 D34 -2.06571 -0.00024 0.00000 -0.00651 -0.00650 -2.07220 D35 0.21065 -0.00010 0.00000 -0.00168 -0.00168 0.20897 D36 2.13533 -0.00002 0.00000 -0.00079 -0.00076 2.13457 D37 0.14185 -0.00021 0.00000 -0.01299 -0.01286 0.12900 D38 1.59190 -0.00040 0.00000 -0.00171 -0.00177 1.59014 D39 -2.00043 -0.00014 0.00000 0.01428 0.01434 -1.98609 D40 0.02275 0.00008 0.00000 -0.00359 -0.00360 0.01915 D41 -2.24795 0.00008 0.00000 -0.00446 -0.00448 -2.25242 D42 1.33889 0.00009 0.00000 -0.00716 -0.00717 1.33172 D43 -1.30055 0.00020 0.00000 -0.00651 -0.00651 -1.30706 D44 2.71194 0.00020 0.00000 -0.00738 -0.00740 2.70455 D45 0.01559 0.00021 0.00000 -0.01007 -0.01008 0.00550 D46 2.31462 -0.00024 0.00000 -0.02717 -0.02717 2.28745 D47 0.04392 -0.00024 0.00000 -0.02804 -0.02805 0.01588 D48 -2.65243 -0.00023 0.00000 -0.03074 -0.03074 -2.68317 D49 -0.09699 0.00007 0.00000 0.00067 0.00067 -0.09632 D50 1.98960 0.00034 0.00000 0.00704 0.00703 1.99663 D51 -1.57667 0.00026 0.00000 0.00787 0.00787 -1.56879 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.028381 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-8.320898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461272 1.468850 -0.177705 2 6 0 -0.939825 0.170775 -0.182304 3 6 0 -0.066627 -0.921331 -0.187127 4 6 0 1.303832 -0.738623 -0.194678 5 1 0 0.454842 1.739255 -0.717318 6 1 0 -1.151654 2.304923 0.001979 7 1 0 -2.011144 -0.015661 -0.005190 8 1 0 -0.482828 -1.927045 -0.016915 9 1 0 1.756476 0.106575 -0.735169 10 1 0 1.972305 -1.593481 -0.021846 11 6 0 0.676812 1.442357 1.608818 12 1 0 1.085847 2.437780 1.375565 13 1 0 -0.239845 1.439012 2.216546 14 6 0 1.515641 0.342229 1.616255 15 1 0 1.256916 -0.541407 2.218983 16 1 0 2.586692 0.467292 1.394613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383486 0.000000 3 C 2.422561 1.398282 0.000000 4 C 2.826449 2.420981 1.382605 0.000000 5 H 1.097071 2.165979 2.762563 2.670920 0.000000 6 H 1.099060 2.152538 3.409070 3.915515 1.848837 7 H 2.153054 1.101750 2.152786 3.398183 3.109332 8 H 3.399768 2.153381 1.101661 2.153161 3.848577 9 H 2.661760 2.753147 2.163480 1.100626 2.088113 10 H 3.914646 3.408642 2.153218 1.098868 3.727399 11 C 2.118396 2.727371 3.060252 2.898693 2.355488 12 H 2.396883 3.416082 3.879926 3.550030 2.294833 13 H 2.404654 2.802298 3.373257 3.597086 3.029900 14 C 2.897543 3.048528 2.711521 2.119571 2.919339 15 H 3.568952 3.331524 2.772268 2.422159 3.803499 16 H 3.572868 3.874391 3.386779 2.371878 3.259283 6 7 8 9 10 6 H 0.000000 7 H 2.474648 0.000000 8 H 4.284535 2.447301 0.000000 9 H 3.719320 3.839633 3.109017 0.000000 10 H 4.995722 4.284584 2.477694 1.856233 0.000000 11 C 2.582487 3.457737 3.916713 2.905901 3.681532 12 H 2.628841 4.185357 4.842669 3.215502 4.357709 13 H 2.546666 3.192128 4.046941 3.804380 4.370356 14 C 3.684090 3.898126 3.436674 2.375443 2.576604 15 H 4.337962 3.987928 3.153719 3.065364 2.576810 16 H 4.392214 4.830402 4.140919 2.314162 2.574997 11 12 13 14 15 11 C 0.000000 12 H 1.101174 0.000000 13 H 1.099820 1.860712 0.000000 14 C 1.383464 2.152670 2.155229 0.000000 15 H 2.155027 3.100996 2.482410 1.100469 0.000000 16 H 2.155059 2.477038 3.099859 1.100871 1.861548 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 0.355246 1.422591 0.502159 2 6 0 1.248052 0.720101 -0.287423 3 6 0 1.272013 -0.677967 -0.282691 4 6 0 0.408456 -1.403317 0.517142 5 1 0 0.065671 1.058176 1.495593 6 1 0 0.231488 2.504893 0.356423 7 1 0 1.829129 1.251548 -1.057985 8 1 0 1.873232 -1.195332 -1.047235 9 1 0 0.110779 -1.029409 1.508585 10 1 0 0.317470 -2.490024 0.381870 11 6 0 -1.478296 0.663309 -0.238929 12 1 0 -2.028303 1.177901 0.564359 13 1 0 -1.360927 1.234168 -1.171640 14 6 0 -1.439131 -0.719361 -0.264655 15 1 0 -1.275513 -1.246362 -1.216774 16 1 0 -1.961065 -1.297696 0.513182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835221 3.8437096 2.4480044 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 142.1485806712 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000476 -0.000320 Ang= 0.07 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) = 0.111740920055 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.002291586 -0.001515028 0.000771895 2 6 0.001468463 0.000051126 0.001220927 3 6 -0.000658782 0.001262203 0.000060395 4 6 -0.001206345 -0.000227394 0.000522643 5 1 0.001994364 0.000569111 -0.001591445 6 1 0.000145079 0.000025575 0.000482881 7 1 0.000016727 0.000029863 -0.000213421 8 1 -0.000013936 0.000023901 0.000033168 9 1 0.000739268 -0.000089506 0.000249612 10 1 0.000130272 0.000294325 -0.000039771 11 6 -0.000172229 -0.000017408 -0.000170971 12 1 -0.000659941 -0.000323193 0.000176875 13 1 0.000014726 0.000052175 -0.000466872 14 6 0.000387621 -0.000421025 -0.000912102 15 1 0.000266532 0.000311877 -0.000910387 16 1 -0.000160233 -0.000026603 0.000786572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291586 RMS 0.000751604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056811 RMS 0.000363510 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 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10176 0.00022 0.01026 0.01199 0.01476 Eigenvalues --- 0.01705 0.02031 0.02130 0.02303 0.02861 Eigenvalues --- 0.02950 0.03081 0.03774 0.04558 0.05035 Eigenvalues --- 0.05492 0.06608 0.06871 0.07278 0.07939 Eigenvalues --- 0.08563 0.09308 0.10033 0.10633 0.11980 Eigenvalues --- 0.12111 0.16209 0.16979 0.19376 0.22073 Eigenvalues --- 0.26769 0.29717 0.34410 0.34907 0.35990 Eigenvalues --- 0.37269 0.37541 0.39758 0.46074 0.74999 Eigenvalues --- 0.76387 0.85390 Eigenvectors required to have negative eigenvalues: D44 A17 A21 D41 A29 1 0.23488 -0.22335 0.22307 0.21339 -0.21332 A34 D46 R11 A22 A27 1 0.21048 -0.20289 0.19518 -0.18994 0.18570 RFO step: Lambda0=1.632082769D-06 Lambda=-5.44623661D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03750349 RMS(Int)= 0.00219049 Iteration 2 RMS(Cart)= 0.00186959 RMS(Int)= 0.00040163 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00040161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 -0.00128 0.00000 0.00326 0.00319 2.61760 R2 2.07316 0.00206 0.00000 0.02647 0.02637 2.09954 R3 2.07692 0.00001 0.00000 0.00131 0.00131 2.07824 R4 4.54414 -0.00086 0.00000 -0.08099 -0.08114 4.46300 R5 2.64237 -0.00129 0.00000 -0.00864 -0.00873 2.63364 R6 2.08201 -0.00006 0.00000 -0.00008 -0.00008 2.08192 R7 2.61274 -0.00015 0.00000 0.00030 0.00028 2.61302 R8 2.08184 -0.00001 0.00000 0.00008 0.00008 2.08192 R9 2.07988 0.00024 0.00000 0.00655 0.00644 2.08632 R10 2.07656 -0.00016 0.00000 -0.00081 -0.00081 2.07575 R11 4.57722 -0.00081 0.00000 -0.05778 -0.05774 4.51948 R12 4.45123 0.00034 0.00000 0.05793 0.05838 4.50960 R13 4.33661 -0.00001 0.00000 0.22744 0.22688 4.56349 R14 4.48894 -0.00027 0.00000 -0.05403 -0.05398 4.43496 R15 2.08092 -0.00047 0.00000 -0.02330 -0.02286 2.05805 R16 2.07836 0.00003 0.00000 -0.00615 -0.00596 2.07240 R17 2.61437 0.00009 0.00000 0.00074 0.00084 2.61520 R18 2.07958 -0.00050 0.00000 -0.00081 -0.00074 2.07884 R19 2.08034 -0.00032 0.00000 -0.00072 -0.00072 2.07962 A1 2.11586 0.00017 0.00000 0.00574 0.00565 2.12152 A2 2.09095 -0.00003 0.00000 0.00279 0.00293 2.09388 A3 1.59432 -0.00036 0.00000 -0.04700 -0.04728 1.54704 A4 2.00144 0.00001 0.00000 -0.01849 -0.01875 1.98269 A5 1.99973 0.00012 0.00000 0.05259 0.05251 2.05224 A6 1.47515 -0.00016 0.00000 0.02189 0.02246 1.49761 A7 2.11393 0.00026 0.00000 -0.00469 -0.00540 2.10853 A8 2.08815 -0.00014 0.00000 -0.00021 0.00011 2.08826 A9 2.06647 -0.00009 0.00000 0.00293 0.00321 2.06967 A10 2.11274 0.00028 0.00000 -0.00092 -0.00154 2.11119 A11 2.06753 -0.00016 0.00000 0.00328 0.00355 2.07107 A12 2.08973 -0.00013 0.00000 -0.00103 -0.00074 2.08899 A13 2.10809 0.00029 0.00000 0.01046 0.01017 2.11826 A14 2.09361 0.00014 0.00000 0.00415 0.00418 2.09779 A15 1.55691 -0.00033 0.00000 0.00430 0.00448 1.56139 A16 2.00916 -0.00034 0.00000 -0.00372 -0.00387 2.00529 A17 2.02061 0.00009 0.00000 -0.02857 -0.02877 1.99184 A18 1.48910 0.00004 0.00000 -0.00271 -0.00272 1.48638 A19 1.11730 -0.00050 0.00000 -0.03701 -0.03749 1.07981 A20 1.42635 -0.00070 0.00000 -0.06950 -0.06973 1.35663 A21 1.10221 -0.00023 0.00000 0.02338 0.02302 1.12523 A22 2.05729 0.00032 0.00000 -0.02091 -0.02201 2.03527 A23 1.73420 -0.00003 0.00000 -0.03628 -0.03738 1.69682 A24 2.01461 -0.00031 0.00000 -0.02150 -0.02162 1.99299 A25 2.08834 0.00047 0.00000 0.02031 0.02068 2.10902 A26 2.09435 -0.00019 0.00000 -0.00416 -0.00454 2.08981 A27 1.07757 0.00004 0.00000 0.02277 0.02205 1.09962 A28 1.70625 -0.00004 0.00000 0.02776 0.02784 1.73409 A29 2.07869 0.00011 0.00000 -0.02873 -0.02908 2.04961 A30 1.28005 0.00027 0.00000 -0.00315 -0.00344 1.27661 A31 2.09314 -0.00025 0.00000 0.01329 0.01344 2.10657 A32 2.09264 0.00036 0.00000 0.00518 0.00528 2.09792 A33 2.01554 -0.00019 0.00000 -0.01916 -0.01935 1.99619 A34 1.06449 -0.00001 0.00000 0.02516 0.02488 1.08937 D1 0.61332 -0.00028 0.00000 0.01905 0.01913 0.63245 D2 -2.71421 -0.00007 0.00000 0.00697 0.00687 -2.70734 D3 -2.95601 0.00014 0.00000 -0.01239 -0.01221 -2.96822 D4 -0.00036 0.00035 0.00000 -0.02447 -0.02448 -0.02484 D5 -1.48198 -0.00025 0.00000 -0.01419 -0.01374 -1.49572 D6 1.47368 -0.00003 0.00000 -0.02627 -0.02601 1.44767 D7 -1.76026 0.00028 0.00000 -0.01152 -0.01206 -1.77232 D8 -2.14324 0.00021 0.00000 -0.02016 -0.01926 -2.16250 D9 1.78862 -0.00011 0.00000 0.01388 0.01290 1.80152 D10 1.40564 -0.00018 0.00000 0.00524 0.00570 1.41134 D11 0.12314 0.00001 0.00000 -0.02986 -0.03108 0.09206 D12 -0.25984 -0.00006 0.00000 -0.03850 -0.03828 -0.29812 D13 1.91899 0.00008 0.00000 0.06934 0.06899 1.98798 D14 -0.27181 0.00004 0.00000 0.07122 0.07252 -0.19930 D15 -2.27306 0.00009 0.00000 0.07611 0.07546 -2.19759 D16 -0.00610 0.00013 0.00000 -0.01827 -0.01829 -0.02439 D17 2.96123 0.00013 0.00000 -0.00969 -0.00988 2.95135 D18 -2.96400 -0.00007 0.00000 -0.00602 -0.00585 -2.96985 D19 0.00333 -0.00007 0.00000 0.00255 0.00257 0.00590 D20 -0.60526 0.00010 0.00000 0.04789 0.04785 -0.55742 D21 2.95511 -0.00008 0.00000 0.01876 0.01849 2.97360 D22 1.48669 0.00008 0.00000 0.01969 0.01933 1.50602 D23 2.71278 0.00010 0.00000 0.03879 0.03892 2.75170 D24 -0.01003 -0.00008 0.00000 0.00965 0.00957 -0.00046 D25 -1.47845 0.00008 0.00000 0.01059 0.01041 -1.46804 D26 1.75229 -0.00027 0.00000 -0.03189 -0.03234 1.71995 D27 -1.78897 0.00000 0.00000 -0.00249 -0.00283 -1.79180 D28 -0.09158 -0.00009 0.00000 -0.02311 -0.02325 -0.11483 D29 -1.96445 0.00004 0.00000 0.04327 0.04333 -1.92112 D30 0.20278 0.00022 0.00000 0.04892 0.04872 0.25150 D31 2.22183 -0.00013 0.00000 0.03937 0.03942 2.26125 D32 -0.27993 0.00001 0.00000 0.08372 0.08238 -0.19754 D33 2.01224 -0.00006 0.00000 0.03309 0.03322 2.04546 D34 -2.07220 0.00051 0.00000 0.02804 0.02828 -2.04392 D35 0.20897 0.00023 0.00000 0.05031 0.05006 0.25903 D36 2.13457 0.00013 0.00000 0.03000 0.03005 2.16462 D37 0.12900 0.00012 0.00000 -0.03773 -0.03749 0.09150 D38 1.59014 -0.00003 0.00000 0.04953 0.04974 1.63987 D39 -1.98609 0.00003 0.00000 0.04175 0.04214 -1.94395 D40 0.01915 -0.00021 0.00000 -0.02934 -0.02910 -0.00994 D41 -2.25242 -0.00016 0.00000 -0.02402 -0.02392 -2.27635 D42 1.33172 0.00009 0.00000 -0.01752 -0.01748 1.31424 D43 -1.30706 -0.00008 0.00000 -0.11156 -0.11165 -1.41871 D44 2.70455 -0.00003 0.00000 -0.10624 -0.10647 2.59807 D45 0.00550 0.00022 0.00000 -0.09974 -0.10003 -0.09453 D46 2.28745 0.00006 0.00000 -0.09280 -0.09258 2.19488 D47 0.01588 0.00011 0.00000 -0.08748 -0.08740 -0.07153 D48 -2.68317 0.00036 0.00000 -0.08098 -0.08096 -2.76413 D49 -0.09632 -0.00012 0.00000 -0.02424 -0.02436 -0.12068 D50 1.99663 -0.00030 0.00000 0.00232 0.00176 1.99839 D51 -1.56879 -0.00041 0.00000 0.00160 0.00112 -1.56768 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.208942 0.001800 NO RMS Displacement 0.038186 0.001200 NO Predicted change in Energy=-2.706487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434732 1.467333 -0.186361 2 6 0 -0.935218 0.175810 -0.172466 3 6 0 -0.077021 -0.922243 -0.163874 4 6 0 1.294930 -0.753155 -0.197892 5 1 0 0.485978 1.728030 -0.750906 6 1 0 -1.110833 2.320257 -0.028662 7 1 0 -2.006960 0.008691 0.020403 8 1 0 -0.499073 -1.921305 0.029767 9 1 0 1.756023 0.098475 -0.727991 10 1 0 1.961485 -1.610385 -0.032281 11 6 0 0.658443 1.440102 1.611754 12 1 0 1.032402 2.455216 1.486132 13 1 0 -0.283969 1.374082 2.168693 14 6 0 1.521711 0.358622 1.592626 15 1 0 1.305444 -0.543123 2.184449 16 1 0 2.587556 0.505093 1.361116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385175 0.000000 3 C 2.416307 1.393664 0.000000 4 C 2.814681 2.416027 1.382750 0.000000 5 H 1.111026 2.182608 2.772278 2.667679 0.000000 6 H 1.099755 2.156426 3.406003 3.906686 1.849911 7 H 2.154598 1.101707 2.150642 3.395665 3.125026 8 H 3.396133 2.151514 1.101702 2.152870 3.859718 9 H 2.639421 2.749067 2.172589 1.104031 2.066154 10 H 3.903581 3.406029 2.155542 1.098438 3.720022 11 C 2.104517 2.705851 3.045395 2.913813 2.386380 12 H 2.434261 3.437756 3.919256 3.632974 2.414895 13 H 2.361716 2.709428 3.279757 3.552292 3.040091 14 C 2.867352 3.030754 2.698491 2.119772 2.905197 15 H 3.562427 3.330537 2.751284 2.391605 3.800786 16 H 3.529138 3.856195 3.385684 2.384235 3.220690 6 7 8 9 10 6 H 0.000000 7 H 2.479676 0.000000 8 H 4.285850 2.449223 0.000000 9 H 3.693811 3.837733 3.120763 0.000000 10 H 4.988897 4.286343 2.480901 1.856456 0.000000 11 C 2.568263 3.418437 3.891218 2.911880 3.702193 12 H 2.627978 4.167921 4.860077 3.313638 4.438230 13 H 2.531268 3.073783 3.934571 3.765570 4.335135 14 C 3.661540 3.878899 3.424056 2.346879 2.590504 15 H 4.351459 3.994949 3.130227 3.016120 2.546239 16 H 4.347917 4.811809 4.145742 2.284984 2.609362 11 12 13 14 15 11 C 0.000000 12 H 1.089074 0.000000 13 H 1.096668 1.835094 0.000000 14 C 1.383906 2.155568 2.150231 0.000000 15 H 2.163278 3.090669 2.490413 1.100077 0.000000 16 H 2.158364 2.497421 3.106925 1.100490 1.849445 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 0.224438 1.428544 0.523499 2 6 0 1.173551 0.821999 -0.282725 3 6 0 1.316781 -0.564205 -0.297645 4 6 0 0.536215 -1.368792 0.511894 5 1 0 -0.020413 1.032383 1.532204 6 1 0 0.009285 2.500785 0.407443 7 1 0 1.692175 1.413823 -1.053784 8 1 0 1.947992 -1.021902 -1.075998 9 1 0 0.187259 -1.023065 1.500624 10 1 0 0.544608 -2.459231 0.379841 11 6 0 -1.518246 0.547427 -0.261151 12 1 0 -2.178227 1.044966 0.448048 13 1 0 -1.362424 1.101275 -1.194775 14 6 0 -1.368262 -0.828242 -0.245869 15 1 0 -1.160044 -1.380815 -1.174028 16 1 0 -1.847074 -1.428604 0.542409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3911942 3.8715705 2.4696318 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 142.3243858313 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 -0.001342 0.001346 -0.042040 Ang= -4.82 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) = 0.112417403311 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.005094509 0.004301751 -0.003100682 2 6 -0.000265590 0.002552093 0.001748919 3 6 0.000872130 -0.001912302 -0.001792907 4 6 0.001508127 0.003438011 0.002009081 5 1 -0.004810001 -0.002565636 0.003972192 6 1 -0.000094300 -0.000659109 0.000799968 7 1 -0.000081379 0.000199650 -0.000596419 8 1 -0.000001662 -0.000121432 -0.000393793 9 1 -0.000899311 -0.002798042 -0.000960713 10 1 -0.000047061 0.000180490 0.000262664 11 6 -0.005333231 -0.007129281 -0.001628537 12 1 0.003062644 0.006033206 -0.004597970 13 1 -0.001805541 -0.000620855 0.003955749 14 6 0.003926541 -0.002937128 -0.000612665 15 1 -0.001477912 0.000585125 -0.000162226 16 1 0.000352039 0.001453458 0.001097339 ------------------------------------------------------------------- Cartesian Forces: Max 0.007129281 RMS 0.002680348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007063694 RMS 0.001200968 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 18 19 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 --- -0.10170 0.00351 0.01019 0.01214 0.01479 Eigenvalues --- 0.01721 0.02027 0.02172 0.02355 0.02836 Eigenvalues --- 0.02980 0.03150 0.03794 0.04581 0.04970 Eigenvalues --- 0.05520 0.06613 0.06931 0.07357 0.08001 Eigenvalues --- 0.08563 0.09372 0.10038 0.10641 0.11974 Eigenvalues --- 0.12107 0.16229 0.17047 0.19621 0.22329 Eigenvalues --- 0.27096 0.29781 0.34426 0.34914 0.36002 Eigenvalues --- 0.37271 0.37542 0.39778 0.46157 0.75064 Eigenvalues --- 0.76469 0.85404 Eigenvectors required to have negative eigenvalues: D44 A17 A21 D41 A29 1 0.24834 -0.22062 0.22028 0.21597 -0.20951 A34 R11 D46 A5 A27 1 0.20692 0.20363 -0.19045 -0.18529 0.18427 RFO step: Lambda0=6.290305251D-05 Lambda=-1.35507466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02529272 RMS(Int)= 0.00072886 Iteration 2 RMS(Cart)= 0.00069946 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61760 -0.00097 0.00000 -0.00316 -0.00319 2.61441 R2 2.09954 -0.00532 0.00000 -0.01879 -0.01886 2.08068 R3 2.07824 -0.00034 0.00000 -0.00119 -0.00119 2.07704 R4 4.46300 0.00114 0.00000 0.05466 0.05466 4.51766 R5 2.63364 0.00239 0.00000 0.00779 0.00777 2.64142 R6 2.08192 -0.00006 0.00000 0.00009 0.00009 2.08201 R7 2.61302 0.00035 0.00000 -0.00201 -0.00200 2.61102 R8 2.08192 0.00004 0.00000 0.00027 0.00027 2.08218 R9 2.08632 -0.00242 0.00000 -0.00739 -0.00742 2.07889 R10 2.07575 -0.00013 0.00000 0.00060 0.00060 2.07635 R11 4.51948 -0.00004 0.00000 0.03937 0.03932 4.55880 R12 4.50960 -0.00138 0.00000 -0.03376 -0.03335 4.47626 R13 4.56349 -0.00155 0.00000 -0.14915 -0.14963 4.41386 R14 4.43496 -0.00007 0.00000 0.03803 0.03807 4.47302 R15 2.05805 0.00706 0.00000 0.02366 0.02385 2.08191 R16 2.07240 0.00218 0.00000 0.00839 0.00844 2.08084 R17 2.61520 0.00189 0.00000 -0.00266 -0.00265 2.61256 R18 2.07884 -0.00063 0.00000 0.00133 0.00138 2.08022 R19 2.07962 0.00030 0.00000 -0.00097 -0.00097 2.07865 A1 2.12152 -0.00069 0.00000 -0.01045 -0.01060 2.11092 A2 2.09388 0.00000 0.00000 0.00078 0.00088 2.09477 A3 1.54704 -0.00107 0.00000 0.02827 0.02816 1.57520 A4 1.98269 0.00053 0.00000 0.01799 0.01789 2.00058 A5 2.05224 0.00194 0.00000 -0.02909 -0.02904 2.02320 A6 1.49761 -0.00041 0.00000 -0.01974 -0.01954 1.47807 A7 2.10853 0.00055 0.00000 0.00541 0.00511 2.11364 A8 2.08826 -0.00040 0.00000 0.00018 0.00029 2.08855 A9 2.06967 -0.00012 0.00000 -0.00309 -0.00300 2.06668 A10 2.11119 0.00000 0.00000 0.00436 0.00413 2.11533 A11 2.07107 -0.00004 0.00000 -0.00459 -0.00449 2.06658 A12 2.08899 -0.00004 0.00000 -0.00067 -0.00056 2.08843 A13 2.11826 -0.00066 0.00000 -0.00526 -0.00536 2.11290 A14 2.09779 0.00028 0.00000 -0.00199 -0.00198 2.09581 A15 1.56139 -0.00015 0.00000 -0.00084 -0.00083 1.56056 A16 2.00529 0.00008 0.00000 0.00133 0.00130 2.00658 A17 1.99184 0.00120 0.00000 0.01570 0.01566 2.00750 A18 1.48638 -0.00014 0.00000 0.00098 0.00098 1.48736 A19 1.07981 -0.00032 0.00000 0.02252 0.02238 1.10218 A20 1.35663 0.00109 0.00000 0.04154 0.04148 1.39811 A21 1.12523 -0.00075 0.00000 -0.01068 -0.01082 1.11441 A22 2.03527 -0.00015 0.00000 0.01513 0.01475 2.05002 A23 1.69682 0.00099 0.00000 0.02480 0.02433 1.72114 A24 1.99299 0.00147 0.00000 0.01751 0.01747 2.01046 A25 2.10902 -0.00184 0.00000 -0.01352 -0.01336 2.09566 A26 2.08981 0.00020 0.00000 0.00174 0.00148 2.09129 A27 1.09962 -0.00140 0.00000 -0.01495 -0.01508 1.08454 A28 1.73409 0.00009 0.00000 -0.01449 -0.01446 1.71963 A29 2.04961 0.00044 0.00000 0.01307 0.01288 2.06249 A30 1.27661 0.00018 0.00000 0.00467 0.00458 1.28119 A31 2.10657 -0.00092 0.00000 -0.01287 -0.01287 2.09370 A32 2.09792 -0.00037 0.00000 -0.00097 -0.00089 2.09704 A33 1.99619 0.00107 0.00000 0.01518 0.01511 2.01130 A34 1.08937 -0.00082 0.00000 -0.01153 -0.01157 1.07779 D1 0.63245 0.00086 0.00000 -0.01132 -0.01133 0.62112 D2 -2.70734 0.00099 0.00000 0.00302 0.00299 -2.70435 D3 -2.96822 0.00058 0.00000 0.01448 0.01445 -2.95378 D4 -0.02484 0.00071 0.00000 0.02882 0.02877 0.00394 D5 -1.49572 -0.00052 0.00000 0.00802 0.00815 -1.48757 D6 1.44767 -0.00039 0.00000 0.02236 0.02248 1.47014 D7 -1.77232 0.00042 0.00000 0.00803 0.00775 -1.76457 D8 -2.16250 -0.00075 0.00000 0.00731 0.00757 -2.15494 D9 1.80152 0.00078 0.00000 -0.01263 -0.01307 1.78845 D10 1.41134 -0.00038 0.00000 -0.01335 -0.01326 1.39808 D11 0.09206 -0.00002 0.00000 0.01621 0.01585 0.10791 D12 -0.29812 -0.00119 0.00000 0.01550 0.01566 -0.28246 D13 1.98798 -0.00061 0.00000 -0.04173 -0.04190 1.94608 D14 -0.19930 0.00021 0.00000 -0.03711 -0.03669 -0.23598 D15 -2.19759 -0.00048 0.00000 -0.04235 -0.04272 -2.24031 D16 -0.02439 0.00044 0.00000 0.01453 0.01455 -0.00984 D17 2.95135 -0.00005 0.00000 0.00828 0.00825 2.95961 D18 -2.96985 0.00034 0.00000 -0.00001 0.00005 -2.96980 D19 0.00590 -0.00015 0.00000 -0.00626 -0.00625 -0.00035 D20 -0.55742 -0.00148 0.00000 -0.03482 -0.03480 -0.59222 D21 2.97360 -0.00060 0.00000 -0.01723 -0.01731 2.95629 D22 1.50602 -0.00033 0.00000 -0.01801 -0.01810 1.48791 D23 2.75170 -0.00099 0.00000 -0.02814 -0.02807 2.72364 D24 -0.00046 -0.00011 0.00000 -0.01055 -0.01058 -0.01104 D25 -1.46804 0.00016 0.00000 -0.01133 -0.01137 -1.47942 D26 1.71995 0.00042 0.00000 0.02111 0.02091 1.74087 D27 -1.79180 -0.00036 0.00000 0.00379 0.00367 -1.78812 D28 -0.11483 0.00013 0.00000 0.01371 0.01366 -0.10117 D29 -1.92112 0.00028 0.00000 -0.02650 -0.02650 -1.94762 D30 0.25150 -0.00019 0.00000 -0.02827 -0.02835 0.22315 D31 2.26125 -0.00003 0.00000 -0.02453 -0.02454 2.23671 D32 -0.19754 0.00042 0.00000 -0.04135 -0.04173 -0.23927 D33 2.04546 0.00133 0.00000 -0.01231 -0.01218 2.03328 D34 -2.04392 0.00054 0.00000 -0.00917 -0.00907 -2.05299 D35 0.25903 -0.00030 0.00000 -0.02943 -0.02950 0.22953 D36 2.16462 0.00094 0.00000 -0.01195 -0.01191 2.15270 D37 0.09150 -0.00040 0.00000 0.01882 0.01887 0.11038 D38 1.63987 -0.00101 0.00000 -0.04123 -0.04106 1.59882 D39 -1.94395 -0.00186 0.00000 -0.03157 -0.03134 -1.97529 D40 -0.00994 -0.00002 0.00000 0.01598 0.01615 0.00621 D41 -2.27635 -0.00005 0.00000 0.02051 0.02057 -2.25578 D42 1.31424 0.00023 0.00000 0.01326 0.01334 1.32758 D43 -1.41871 0.00068 0.00000 0.07491 0.07476 -1.34394 D44 2.59807 0.00065 0.00000 0.07944 0.07918 2.67725 D45 -0.09453 0.00093 0.00000 0.07219 0.07195 -0.02258 D46 2.19488 0.00070 0.00000 0.05637 0.05646 2.25134 D47 -0.07153 0.00066 0.00000 0.06090 0.06088 -0.01065 D48 -2.76413 0.00094 0.00000 0.05365 0.05365 -2.71047 D49 -0.12068 0.00027 0.00000 0.01484 0.01475 -0.10592 D50 1.99839 -0.00004 0.00000 -0.00637 -0.00661 1.99178 D51 -1.56768 -0.00062 0.00000 -0.00294 -0.00317 -1.57085 Item Value Threshold Converged? Maximum Force 0.007064 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.146330 0.001800 NO RMS Displacement 0.025197 0.001200 NO Predicted change in Energy=-7.041977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453598 1.470446 -0.179313 2 6 0 -0.938091 0.174569 -0.178676 3 6 0 -0.069909 -0.920892 -0.181437 4 6 0 1.300813 -0.747781 -0.196530 5 1 0 0.462573 1.732124 -0.731096 6 1 0 -1.136282 2.312864 0.000540 7 1 0 -2.010206 -0.006665 -0.000946 8 1 0 -0.490897 -1.923812 -0.005420 9 1 0 1.760469 0.096084 -0.732098 10 1 0 1.966102 -1.604909 -0.023359 11 6 0 0.670292 1.440889 1.610469 12 1 0 1.063970 2.449870 1.408697 13 1 0 -0.257613 1.409575 2.202506 14 6 0 1.521957 0.351858 1.608946 15 1 0 1.276032 -0.539188 2.206720 16 1 0 2.590554 0.486466 1.385503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383486 0.000000 3 C 2.421925 1.397778 0.000000 4 C 2.828213 2.421516 1.381693 0.000000 5 H 1.101049 2.166335 2.761187 2.671767 0.000000 6 H 1.099124 2.154925 3.409904 3.917374 1.851725 7 H 2.153300 1.101754 2.152472 3.398580 3.109846 8 H 3.398915 2.152488 1.101845 2.151696 3.847282 9 H 2.663932 2.755842 2.165122 1.100103 2.088340 10 H 3.916259 3.409547 2.153651 1.098757 3.727906 11 C 2.113604 2.718732 3.055623 2.907418 2.368732 12 H 2.405007 3.421256 3.895670 3.585780 2.335713 13 H 2.390643 2.767366 3.339086 3.583051 3.037882 14 C 2.889970 3.046122 2.712822 2.125525 2.916029 15 H 3.566988 3.331952 2.767770 2.412413 3.801491 16 H 3.561422 3.872373 3.393232 2.385294 3.249610 6 7 8 9 10 6 H 0.000000 7 H 2.478702 0.000000 8 H 4.285555 2.446175 0.000000 9 H 3.720489 3.842282 3.110738 0.000000 10 H 4.997430 4.285547 2.477674 1.854178 0.000000 11 C 2.572144 3.446323 3.909050 2.912835 3.691261 12 H 2.615872 4.179978 4.852467 3.257057 4.393843 13 H 2.537054 3.151590 4.005101 3.796026 4.357350 14 C 3.674064 3.898264 3.440412 2.367023 2.586624 15 H 4.338282 3.994587 3.151633 3.045473 2.566167 16 H 4.375290 4.830363 4.152042 2.307743 2.597823 11 12 13 14 15 11 C 0.000000 12 H 1.101697 0.000000 13 H 1.101134 1.859819 0.000000 14 C 1.382506 2.156734 2.153589 0.000000 15 H 2.154794 3.101012 2.479871 1.100807 0.000000 16 H 2.156140 2.487157 3.103495 1.099975 1.858583 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 0.305871 1.428684 0.509534 2 6 0 1.220592 0.760621 -0.284828 3 6 0 1.291491 -0.635356 -0.286716 4 6 0 0.459182 -1.395369 0.512481 5 1 0 0.038300 1.048217 1.507511 6 1 0 0.140965 2.506493 0.370947 7 1 0 1.783706 1.315157 -1.052458 8 1 0 1.907591 -1.127876 -1.056070 9 1 0 0.141389 -1.037571 1.503044 10 1 0 0.405299 -2.483941 0.373291 11 6 0 -1.494221 0.619663 -0.247087 12 1 0 -2.081094 1.135347 0.529692 13 1 0 -1.362251 1.181312 -1.184973 14 6 0 -1.418256 -0.760726 -0.255836 15 1 0 -1.236263 -1.295306 -1.200758 16 1 0 -1.925591 -1.346939 0.524493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802569 3.8496805 2.4501290 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 142.1634287480 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 0.000526 -0.001005 0.026227 Ang= 3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111710781342 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 -0.000169891 -0.000615821 -0.001040678 2 6 0.000784089 0.000725341 0.001010215 3 6 -0.000390260 0.000307725 -0.000326064 4 6 -0.000678085 0.000235373 0.000669953 5 1 0.000193961 0.000155039 0.000414787 6 1 0.000037091 -0.000227339 0.000231504 7 1 0.000045576 0.000044487 0.000003461 8 1 -0.000033988 0.000013957 -0.000023571 9 1 0.000544427 0.000028430 -0.000417158 10 1 -0.000000875 0.000199847 0.000126141 11 6 -0.001437843 0.000454936 0.000236794 12 1 -0.000649887 -0.001170823 -0.000703238 13 1 0.000857625 0.000271088 0.000014271 14 6 0.000653227 -0.001161830 0.000277975 15 1 0.000057988 0.000432749 -0.000900160 16 1 0.000186845 0.000306842 0.000425766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437843 RMS 0.000548403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209156 RMS 0.000262696 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 17 18 19 20 21 22 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 --- -0.10045 0.00260 0.01019 0.01184 0.01493 Eigenvalues --- 0.01746 0.02000 0.02199 0.02360 0.02860 Eigenvalues --- 0.02952 0.03087 0.03808 0.04572 0.04947 Eigenvalues --- 0.05477 0.06615 0.06915 0.07330 0.08019 Eigenvalues --- 0.08551 0.09338 0.10041 0.10670 0.11988 Eigenvalues --- 0.12115 0.16226 0.17045 0.19652 0.22479 Eigenvalues --- 0.27119 0.29771 0.34427 0.34915 0.35994 Eigenvalues --- 0.37272 0.37542 0.39780 0.46174 0.75010 Eigenvalues --- 0.76415 0.85430 Eigenvectors required to have negative eigenvalues: D44 A17 A21 D41 A29 1 0.24264 -0.22250 0.22131 0.21539 -0.20952 A34 R11 D46 A22 R12 1 0.20777 0.20480 -0.18912 -0.18465 0.18209 RFO step: Lambda0=2.886373403D-06 Lambda=-1.84463514D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01679537 RMS(Int)= 0.00034656 Iteration 2 RMS(Cart)= 0.00030844 RMS(Int)= 0.00015844 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 -0.00121 0.00000 -0.00399 -0.00405 2.61036 R2 2.08068 -0.00022 0.00000 0.00220 0.00217 2.08285 R3 2.07704 -0.00016 0.00000 -0.00013 -0.00013 2.07692 R4 4.51766 -0.00007 0.00000 0.03409 0.03400 4.55166 R5 2.64142 -0.00052 0.00000 -0.00186 -0.00194 2.63948 R6 2.08201 -0.00005 0.00000 0.00006 0.00006 2.08207 R7 2.61102 0.00004 0.00000 0.00033 0.00031 2.61133 R8 2.08218 0.00000 0.00000 -0.00029 -0.00029 2.08189 R9 2.07889 0.00021 0.00000 0.00525 0.00524 2.08413 R10 2.07635 -0.00014 0.00000 0.00049 0.00049 2.07684 R11 4.55880 -0.00050 0.00000 0.01335 0.01339 4.57219 R12 4.47626 0.00014 0.00000 -0.02463 -0.02477 4.45149 R13 4.41386 -0.00053 0.00000 -0.11224 -0.11212 4.30174 R14 4.47302 0.00016 0.00000 0.01288 0.01290 4.48592 R15 2.08191 -0.00096 0.00000 -0.01368 -0.01357 2.06834 R16 2.08084 -0.00083 0.00000 -0.01244 -0.01233 2.06851 R17 2.61256 0.00044 0.00000 0.00301 0.00308 2.61564 R18 2.08022 -0.00074 0.00000 -0.00303 -0.00299 2.07723 R19 2.07865 0.00013 0.00000 0.00108 0.00108 2.07973 A1 2.11092 0.00028 0.00000 0.01791 0.01787 2.12878 A2 2.09477 -0.00022 0.00000 -0.00439 -0.00451 2.09026 A3 1.57520 -0.00032 0.00000 0.01374 0.01378 1.58898 A4 2.00058 0.00006 0.00000 -0.00184 -0.00212 1.99845 A5 2.02320 0.00009 0.00000 -0.03362 -0.03375 1.98946 A6 1.47807 -0.00011 0.00000 -0.01213 -0.01210 1.46597 A7 2.11364 0.00011 0.00000 0.00047 0.00025 2.11389 A8 2.08855 -0.00008 0.00000 0.00037 0.00046 2.08901 A9 2.06668 -0.00001 0.00000 0.00028 0.00037 2.06705 A10 2.11533 -0.00010 0.00000 -0.00369 -0.00386 2.11146 A11 2.06658 0.00002 0.00000 0.00170 0.00176 2.06835 A12 2.08843 0.00007 0.00000 0.00102 0.00111 2.08954 A13 2.11290 0.00004 0.00000 0.00605 0.00598 2.11887 A14 2.09581 0.00007 0.00000 -0.00286 -0.00284 2.09297 A15 1.56056 -0.00007 0.00000 -0.00561 -0.00555 1.55501 A16 2.00658 -0.00008 0.00000 -0.00581 -0.00579 2.00079 A17 2.00750 0.00016 0.00000 0.01109 0.01100 2.01850 A18 1.48736 -0.00014 0.00000 0.00031 0.00036 1.48772 A19 1.10218 -0.00022 0.00000 0.01819 0.01796 1.12015 A20 1.39811 -0.00039 0.00000 0.03196 0.03160 1.42971 A21 1.11441 -0.00034 0.00000 -0.01227 -0.01222 1.10219 A22 2.05002 0.00026 0.00000 0.01151 0.01093 2.06096 A23 1.72114 -0.00009 0.00000 0.01452 0.01433 1.73548 A24 2.01046 -0.00007 0.00000 -0.00037 -0.00037 2.01009 A25 2.09566 -0.00006 0.00000 -0.00754 -0.00754 2.08812 A26 2.09129 0.00012 0.00000 0.01076 0.01074 2.10203 A27 1.08454 -0.00014 0.00000 -0.00686 -0.00718 1.07737 A28 1.71963 -0.00019 0.00000 -0.01347 -0.01346 1.70617 A29 2.06249 0.00022 0.00000 0.01601 0.01599 2.07848 A30 1.28119 0.00013 0.00000 0.00721 0.00716 1.28835 A31 2.09370 -0.00017 0.00000 0.00029 0.00033 2.09403 A32 2.09704 0.00005 0.00000 -0.00349 -0.00350 2.09353 A33 2.01130 0.00009 0.00000 -0.00083 -0.00090 2.01040 A34 1.07779 -0.00006 0.00000 -0.01245 -0.01247 1.06533 D1 0.62112 -0.00026 0.00000 -0.03092 -0.03092 0.59021 D2 -2.70435 -0.00009 0.00000 -0.02382 -0.02391 -2.72826 D3 -2.95378 0.00005 0.00000 -0.00019 -0.00007 -2.95385 D4 0.00394 0.00022 0.00000 0.00691 0.00694 0.01087 D5 -1.48757 -0.00025 0.00000 -0.00599 -0.00586 -1.49343 D6 1.47014 -0.00008 0.00000 0.00111 0.00115 1.47129 D7 -1.76457 0.00014 0.00000 0.01709 0.01711 -1.74746 D8 -2.15494 0.00023 0.00000 0.02701 0.02745 -2.12748 D9 1.78845 -0.00008 0.00000 -0.01115 -0.01135 1.77710 D10 1.39808 0.00001 0.00000 -0.00123 -0.00101 1.39707 D11 0.10791 -0.00003 0.00000 0.02200 0.02136 0.12927 D12 -0.28246 0.00006 0.00000 0.03193 0.03171 -0.25076 D13 1.94608 0.00014 0.00000 -0.03463 -0.03454 1.91154 D14 -0.23598 -0.00002 0.00000 -0.05205 -0.05150 -0.28749 D15 -2.24031 -0.00004 0.00000 -0.03989 -0.04003 -2.28034 D16 -0.00984 0.00021 0.00000 0.01898 0.01889 0.00905 D17 2.95961 0.00018 0.00000 0.01264 0.01253 2.97214 D18 -2.96980 0.00005 0.00000 0.01195 0.01196 -2.95784 D19 -0.00035 0.00002 0.00000 0.00562 0.00560 0.00525 D20 -0.59222 -0.00001 0.00000 -0.01484 -0.01490 -0.60712 D21 2.95629 -0.00006 0.00000 -0.00599 -0.00601 2.95028 D22 1.48791 0.00015 0.00000 -0.00328 -0.00340 1.48451 D23 2.72364 0.00002 0.00000 -0.00849 -0.00852 2.71512 D24 -0.01104 -0.00003 0.00000 0.00036 0.00037 -0.01067 D25 -1.47942 0.00018 0.00000 0.00308 0.00298 -1.47644 D26 1.74087 0.00003 0.00000 0.01069 0.01075 1.75161 D27 -1.78812 0.00011 0.00000 0.00274 0.00277 -1.78536 D28 -0.10117 -0.00002 0.00000 0.00587 0.00586 -0.09532 D29 -1.94762 0.00005 0.00000 -0.01918 -0.01915 -1.96676 D30 0.22315 0.00011 0.00000 -0.01198 -0.01200 0.21115 D31 2.23671 -0.00003 0.00000 -0.01686 -0.01685 2.21986 D32 -0.23927 -0.00004 0.00000 -0.05830 -0.05888 -0.29815 D33 2.03328 0.00021 0.00000 -0.02529 -0.02540 2.00788 D34 -2.05299 0.00035 0.00000 -0.01137 -0.01135 -2.06434 D35 0.22953 0.00012 0.00000 -0.01168 -0.01172 0.21781 D36 2.15270 0.00026 0.00000 -0.01124 -0.01116 2.14154 D37 0.11038 0.00001 0.00000 0.02719 0.02745 0.13782 D38 1.59882 -0.00018 0.00000 -0.01984 -0.01991 1.57891 D39 -1.97529 -0.00023 0.00000 -0.01512 -0.01515 -1.99044 D40 0.00621 -0.00009 0.00000 0.01227 0.01226 0.01847 D41 -2.25578 -0.00010 0.00000 0.00244 0.00243 -2.25335 D42 1.32758 -0.00005 0.00000 0.01303 0.01299 1.34057 D43 -1.34394 0.00022 0.00000 0.05398 0.05405 -1.28989 D44 2.67725 0.00021 0.00000 0.04415 0.04422 2.72147 D45 -0.02258 0.00026 0.00000 0.05473 0.05478 0.03220 D46 2.25134 0.00026 0.00000 0.04695 0.04703 2.29837 D47 -0.01065 0.00026 0.00000 0.03712 0.03720 0.02655 D48 -2.71047 0.00030 0.00000 0.04770 0.04776 -2.66272 D49 -0.10592 -0.00006 0.00000 0.00529 0.00531 -0.10061 D50 1.99178 -0.00030 0.00000 0.00106 0.00110 1.99288 D51 -1.57085 -0.00035 0.00000 -0.00970 -0.00964 -1.58048 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.084912 0.001800 NO RMS Displacement 0.016768 0.001200 NO Predicted change in Energy=-9.479183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462365 1.466846 -0.184186 2 6 0 -0.939919 0.170704 -0.175853 3 6 0 -0.067553 -0.920055 -0.187600 4 6 0 1.301889 -0.735484 -0.197229 5 1 0 0.460578 1.745310 -0.718477 6 1 0 -1.150535 2.303049 0.003196 7 1 0 -2.010104 -0.015429 0.008514 8 1 0 -0.481856 -1.926555 -0.017202 9 1 0 1.764028 0.109943 -0.733896 10 1 0 1.971380 -1.589896 -0.025190 11 6 0 0.674044 1.439580 1.607449 12 1 0 1.077984 2.427213 1.363764 13 1 0 -0.237246 1.445989 2.213815 14 6 0 1.513962 0.339440 1.615563 15 1 0 1.254651 -0.545175 2.214313 16 1 0 2.587230 0.466018 1.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381344 0.000000 3 C 2.419336 1.396753 0.000000 4 C 2.821883 2.418127 1.381858 0.000000 5 H 1.102195 2.176055 2.768560 2.670926 0.000000 6 H 1.099056 2.150188 3.405533 3.909889 1.851370 7 H 2.151689 1.101786 2.151816 3.395601 3.119774 8 H 3.397563 2.152554 1.101691 2.152395 3.855199 9 H 2.664619 2.761600 2.171180 1.102874 2.091326 10 H 3.910508 3.405595 2.152280 1.099016 3.726496 11 C 2.121821 2.719391 3.056149 2.895160 2.355625 12 H 2.385609 3.396201 3.863055 3.534046 2.276380 13 H 2.408634 2.798323 3.375463 3.597345 3.029008 14 C 2.901036 3.042889 2.709043 2.118171 2.921272 15 H 3.570598 3.322877 2.767299 2.419501 3.805014 16 H 3.582628 3.877508 3.393153 2.381373 3.267892 6 7 8 9 10 6 H 0.000000 7 H 2.472696 0.000000 8 H 4.282183 2.447162 0.000000 9 H 3.721249 3.848501 3.115280 0.000000 10 H 4.990209 4.281623 2.476241 1.853298 0.000000 11 C 2.578428 3.446490 3.912347 2.904805 3.677814 12 H 2.613974 4.164071 4.826537 3.200089 4.343330 13 H 2.540764 3.184669 4.051089 3.805143 4.371243 14 C 3.681716 3.889419 3.432775 2.373848 2.573643 15 H 4.334321 3.975525 3.146955 3.062773 2.573036 16 H 4.395191 4.829544 4.144096 2.321665 2.580450 11 12 13 14 15 11 C 0.000000 12 H 1.094518 0.000000 13 H 1.094610 1.848031 0.000000 14 C 1.384138 2.147621 2.156174 0.000000 15 H 2.155144 3.096730 2.488070 1.099222 0.000000 16 H 2.155939 2.475081 3.096468 1.100548 1.857199 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 0.377675 1.416829 0.506009 2 6 0 1.251396 0.704487 -0.292296 3 6 0 1.262696 -0.692186 -0.282648 4 6 0 0.391671 -1.404989 0.519074 5 1 0 0.072701 1.057750 1.502446 6 1 0 0.260663 2.499305 0.356077 7 1 0 1.833049 1.228464 -1.067578 8 1 0 1.856420 -1.218500 -1.046983 9 1 0 0.090762 -1.033472 1.512935 10 1 0 0.287048 -2.490751 0.384874 11 6 0 -1.467381 0.680722 -0.239669 12 1 0 -1.997213 1.198959 0.565737 13 1 0 -1.350041 1.254583 -1.164377 14 6 0 -1.446272 -0.703010 -0.265681 15 1 0 -1.285976 -1.232131 -1.215747 16 1 0 -1.986121 -1.275324 0.503881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849810 3.8504229 2.4545702 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 142.2048091719 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.000813 -0.000581 0.021930 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111785616634 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.000014202 0.001393375 0.000631661 2 6 -0.000038141 0.000647242 -0.000555530 3 6 0.000645012 -0.000277369 0.000247176 4 6 0.001078827 0.000049335 -0.000153173 5 1 -0.001289889 -0.001160110 -0.000448014 6 1 0.000012519 0.000168058 -0.000051725 7 1 -0.000053488 0.000092531 -0.000154859 8 1 0.000026443 -0.000022091 0.000065620 9 1 -0.000804711 -0.000974305 0.000845122 10 1 0.000032670 0.000010593 -0.000075496 11 6 0.002644576 -0.003847872 -0.000767248 12 1 0.001621653 0.004024956 -0.000419088 13 1 -0.003041145 -0.000828799 0.001241976 14 6 -0.000475684 0.001015573 0.000016622 15 1 -0.000186203 -0.000322019 -0.000271515 16 1 -0.000158238 0.000030903 -0.000151529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024956 RMS 0.001161940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003940039 RMS 0.000587718 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 17 18 19 20 21 22 23 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 --- -0.10358 -0.00016 0.00502 0.01006 0.01507 Eigenvalues --- 0.01732 0.01977 0.02164 0.02322 0.02676 Eigenvalues --- 0.02954 0.03084 0.03744 0.04433 0.04641 Eigenvalues --- 0.05489 0.06672 0.07043 0.07323 0.08050 Eigenvalues --- 0.08409 0.09372 0.10070 0.10700 0.11988 Eigenvalues --- 0.12120 0.16357 0.17194 0.20407 0.23042 Eigenvalues --- 0.27797 0.29871 0.34576 0.34926 0.36002 Eigenvalues --- 0.37279 0.37542 0.39871 0.46361 0.74898 Eigenvalues --- 0.76394 0.85306 Eigenvectors required to have negative eigenvalues: D44 A21 A17 A29 D41 1 0.24780 0.21221 -0.21185 -0.21128 0.20824 A34 D46 A22 R4 R12 1 0.20719 -0.19724 -0.19291 0.18986 0.18812 RFO step: Lambda0=5.661690411D-06 Lambda=-7.17484009D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03968723 RMS(Int)= 0.00179903 Iteration 2 RMS(Cart)= 0.00137824 RMS(Int)= 0.00098339 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00098338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 -0.00010 0.00000 -0.00162 -0.00229 2.60807 R2 2.08285 -0.00054 0.00000 -0.02013 -0.02072 2.06213 R3 2.07692 0.00011 0.00000 -0.00147 -0.00147 2.07544 R4 4.55166 0.00023 0.00000 -0.07912 -0.08020 4.47146 R5 2.63948 0.00116 0.00000 -0.00378 -0.00437 2.63511 R6 2.08207 0.00001 0.00000 0.00117 0.00117 2.08325 R7 2.61133 0.00001 0.00000 0.01652 0.01658 2.62792 R8 2.08189 0.00002 0.00000 -0.00026 -0.00026 2.08163 R9 2.08413 -0.00107 0.00000 -0.01167 -0.01131 2.07282 R10 2.07684 0.00000 0.00000 0.00284 0.00284 2.07968 R11 4.57219 -0.00021 0.00000 -0.15247 -0.15218 4.42002 R12 4.45149 -0.00020 0.00000 -0.03113 -0.03060 4.42089 R13 4.30174 0.00056 0.00000 -0.11512 -0.11454 4.18720 R14 4.48592 -0.00046 0.00000 -0.10124 -0.10138 4.38454 R15 2.06834 0.00394 0.00000 0.03108 0.03108 2.09942 R16 2.06851 0.00301 0.00000 0.04364 0.04432 2.11284 R17 2.61564 -0.00067 0.00000 -0.00185 -0.00125 2.61439 R18 2.07723 0.00029 0.00000 -0.00600 -0.00600 2.07123 R19 2.07973 -0.00012 0.00000 0.00523 0.00523 2.08497 A1 2.12878 -0.00057 0.00000 0.01524 0.01322 2.14200 A2 2.09026 0.00042 0.00000 0.02038 0.01911 2.10936 A3 1.58898 -0.00034 0.00000 -0.07804 -0.07818 1.51080 A4 1.99845 0.00005 0.00000 -0.00346 -0.00412 1.99433 A5 1.98946 0.00071 0.00000 -0.00136 -0.00187 1.98758 A6 1.46597 0.00008 0.00000 0.00419 0.00572 1.47169 A7 2.11389 0.00037 0.00000 0.00673 0.00566 2.11955 A8 2.08901 -0.00029 0.00000 -0.00886 -0.00839 2.08061 A9 2.06705 -0.00011 0.00000 0.00034 0.00082 2.06786 A10 2.11146 0.00041 0.00000 0.00614 0.00561 2.11707 A11 2.06835 -0.00020 0.00000 -0.00299 -0.00306 2.06529 A12 2.08954 -0.00021 0.00000 -0.00840 -0.00833 2.08121 A13 2.11887 -0.00024 0.00000 0.00774 0.00695 2.12582 A14 2.09297 0.00024 0.00000 -0.01563 -0.01607 2.07690 A15 1.55501 -0.00021 0.00000 0.04498 0.04489 1.59990 A16 2.00079 0.00000 0.00000 -0.01296 -0.01329 1.98750 A17 2.01850 0.00016 0.00000 0.03157 0.02995 2.04844 A18 1.48772 0.00015 0.00000 -0.03275 -0.03239 1.45533 A19 1.12015 0.00014 0.00000 0.02999 0.02999 1.15014 A20 1.42971 0.00074 0.00000 0.02477 0.02492 1.45464 A21 1.10219 0.00015 0.00000 -0.03352 -0.03369 1.06850 A22 2.06096 -0.00076 0.00000 -0.06536 -0.06511 1.99585 A23 1.73548 0.00076 0.00000 -0.00932 -0.00997 1.72551 A24 2.01009 0.00022 0.00000 0.03855 0.03533 2.04542 A25 2.08812 0.00014 0.00000 0.01713 0.01362 2.10174 A26 2.10203 -0.00033 0.00000 0.00106 -0.00191 2.10012 A27 1.07737 -0.00003 0.00000 0.05107 0.04998 1.12735 A28 1.70617 0.00030 0.00000 0.03729 0.03818 1.74435 A29 2.07848 -0.00035 0.00000 -0.00356 -0.00552 2.07296 A30 1.28835 -0.00002 0.00000 0.05061 0.05233 1.34068 A31 2.09403 -0.00003 0.00000 0.02443 0.02285 2.11688 A32 2.09353 -0.00007 0.00000 -0.03905 -0.04164 2.05189 A33 2.01040 0.00012 0.00000 -0.03148 -0.03310 1.97730 A34 1.06533 0.00004 0.00000 -0.01158 -0.01195 1.05338 D1 0.59021 0.00054 0.00000 -0.09166 -0.09202 0.49818 D2 -2.72826 0.00034 0.00000 -0.10351 -0.10421 -2.83247 D3 -2.95385 0.00026 0.00000 0.00189 0.00290 -2.95095 D4 0.01087 0.00006 0.00000 -0.00997 -0.00929 0.00158 D5 -1.49343 0.00013 0.00000 -0.03895 -0.03866 -1.53209 D6 1.47129 -0.00007 0.00000 -0.05080 -0.05085 1.42044 D7 -1.74746 0.00038 0.00000 0.07585 0.07562 -1.67183 D8 -2.12748 -0.00031 0.00000 0.05499 0.05564 -2.07184 D9 1.77710 0.00056 0.00000 -0.01800 -0.01828 1.75882 D10 1.39707 -0.00013 0.00000 -0.03886 -0.03827 1.35881 D11 0.12927 0.00009 0.00000 -0.02069 -0.02224 0.10703 D12 -0.25076 -0.00059 0.00000 -0.04155 -0.04222 -0.29298 D13 1.91154 -0.00040 0.00000 0.03227 0.03272 1.94426 D14 -0.28749 0.00021 0.00000 0.05919 0.05964 -0.22785 D15 -2.28034 0.00006 0.00000 0.06126 0.06180 -2.21854 D16 0.00905 -0.00017 0.00000 0.08406 0.08378 0.09282 D17 2.97214 -0.00027 0.00000 0.04965 0.04915 3.02129 D18 -2.95784 0.00005 0.00000 0.09669 0.09680 -2.86105 D19 0.00525 -0.00005 0.00000 0.06228 0.06217 0.06742 D20 -0.60712 -0.00017 0.00000 -0.08714 -0.08756 -0.69467 D21 2.95028 -0.00017 0.00000 -0.02545 -0.02589 2.92439 D22 1.48451 -0.00020 0.00000 -0.01488 -0.01501 1.46950 D23 2.71512 -0.00007 0.00000 -0.05289 -0.05317 2.66194 D24 -0.01067 -0.00007 0.00000 0.00880 0.00849 -0.00218 D25 -1.47644 -0.00010 0.00000 0.01937 0.01937 -1.45707 D26 1.75161 -0.00032 0.00000 0.04413 0.04389 1.79550 D27 -1.78536 -0.00027 0.00000 -0.01545 -0.01582 -1.80117 D28 -0.09532 0.00000 0.00000 -0.04615 -0.04771 -0.14303 D29 -1.96676 0.00030 0.00000 0.05233 0.05076 -1.91601 D30 0.21115 -0.00004 0.00000 0.09698 0.09806 0.30921 D31 2.21986 0.00005 0.00000 0.07061 0.07032 2.29018 D32 -0.29815 0.00043 0.00000 0.07126 0.06923 -0.22891 D33 2.00788 0.00011 0.00000 0.01839 0.01758 2.02546 D34 -2.06434 -0.00010 0.00000 0.03461 0.03450 -2.02984 D35 0.21781 -0.00011 0.00000 0.09630 0.09547 0.31328 D36 2.14154 0.00006 0.00000 0.08509 0.08379 2.22533 D37 0.13782 -0.00023 0.00000 -0.03289 -0.03187 0.10595 D38 1.57891 -0.00038 0.00000 -0.09560 -0.09759 1.48131 D39 -1.99044 -0.00028 0.00000 0.04729 0.04674 -1.94371 D40 0.01847 0.00017 0.00000 -0.00254 -0.00217 0.01631 D41 -2.25335 0.00039 0.00000 -0.04649 -0.04670 -2.30005 D42 1.34057 0.00032 0.00000 0.07698 0.07600 1.41657 D43 -1.28989 -0.00029 0.00000 0.05448 0.05511 -1.23478 D44 2.72147 -0.00007 0.00000 0.01053 0.01059 2.73205 D45 0.03220 -0.00014 0.00000 0.13399 0.13328 0.16549 D46 2.29837 -0.00041 0.00000 -0.09965 -0.09895 2.19942 D47 0.02655 -0.00019 0.00000 -0.14360 -0.14348 -0.11693 D48 -2.66272 -0.00026 0.00000 -0.02013 -0.02078 -2.68350 D49 -0.10061 0.00009 0.00000 -0.04566 -0.04566 -0.14628 D50 1.99288 0.00018 0.00000 0.03098 0.03117 2.02405 D51 -1.58048 0.00020 0.00000 -0.08964 -0.08965 -1.67014 Item Value Threshold Converged? Maximum Force 0.003940 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.156149 0.001800 NO RMS Displacement 0.039634 0.001200 NO Predicted change in Energy=-3.790737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472209 1.486577 -0.206921 2 6 0 -0.940911 0.189423 -0.157221 3 6 0 -0.071021 -0.899981 -0.188147 4 6 0 1.308178 -0.724220 -0.160212 5 1 0 0.460046 1.758358 -0.704740 6 1 0 -1.139735 2.334879 -0.004430 7 1 0 -2.000483 0.009268 0.088037 8 1 0 -0.488507 -1.906998 -0.029906 9 1 0 1.799436 0.082816 -0.717463 10 1 0 1.953617 -1.596799 0.021868 11 6 0 0.672805 1.413022 1.599260 12 1 0 1.050265 2.421384 1.325449 13 1 0 -0.299103 1.363359 2.149712 14 6 0 1.517847 0.317923 1.573555 15 1 0 1.310535 -0.575271 2.174011 16 1 0 2.595408 0.507759 1.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380130 0.000000 3 C 2.420116 1.394442 0.000000 4 C 2.838940 2.427582 1.390633 0.000000 5 H 1.091233 2.173480 2.759649 2.679371 0.000000 6 H 1.098277 2.160059 3.411777 3.921050 1.839052 7 H 2.145941 1.102407 2.150776 3.398069 3.121220 8 H 3.398227 2.148456 1.101553 2.154999 3.845775 9 H 2.718744 2.799060 2.178227 1.096891 2.145126 10 H 3.929908 3.406018 2.151469 1.100517 3.743766 11 C 2.139803 2.680765 3.016303 2.840290 2.339432 12 H 2.353709 3.338373 3.818339 3.488342 2.215768 13 H 2.366192 2.666829 3.261949 3.503867 2.979971 14 C 2.914819 3.009583 2.666718 2.033709 2.895587 15 H 3.619148 3.329927 2.755708 2.338972 3.802153 16 H 3.612933 3.889912 3.422766 2.389304 3.269243 6 7 8 9 10 6 H 0.000000 7 H 2.481513 0.000000 8 H 4.291651 2.443780 0.000000 9 H 3.770800 3.885051 3.109144 0.000000 10 H 5.002760 4.268341 2.462290 1.841599 0.000000 11 C 2.589776 3.376506 3.876256 2.899302 3.631483 12 H 2.563622 4.081244 4.789540 3.194315 4.319856 13 H 2.508154 2.996458 3.934697 3.776817 4.285440 14 C 3.690649 3.831538 3.398061 2.320201 2.502756 15 H 4.383880 3.956744 3.141226 3.005450 2.467548 16 H 4.399091 4.814147 4.180638 2.330849 2.613150 11 12 13 14 15 11 C 0.000000 12 H 1.110964 0.000000 13 H 1.118064 1.902530 0.000000 14 C 1.383474 2.169040 2.173982 0.000000 15 H 2.165722 3.125338 2.519883 1.096048 0.000000 16 H 2.131665 2.461850 3.102555 1.103318 1.837102 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 0.844536 1.227721 0.517528 2 6 0 1.402061 0.259493 -0.292694 3 6 0 0.957182 -1.061649 -0.259038 4 6 0 -0.138262 -1.435671 0.511657 5 1 0 0.400154 1.000706 1.487981 6 1 0 1.071768 2.291029 0.362763 7 1 0 2.084727 0.563819 -1.103035 8 1 0 1.355755 -1.766671 -1.005699 9 1 0 -0.307017 -1.024331 1.514400 10 1 0 -0.585193 -2.429358 0.356813 11 6 0 -1.141975 1.104347 -0.268162 12 1 0 -1.438053 1.801300 0.544756 13 1 0 -0.740374 1.557037 -1.208298 14 6 0 -1.570249 -0.211089 -0.253711 15 1 0 -1.628494 -0.800926 -1.175677 16 1 0 -2.333024 -0.491516 0.492510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3737446 3.9492232 2.4881732 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 142.5765534621 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985585 0.004130 0.004558 0.169067 Ang= 19.48 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) = 0.113702352691 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.001684557 0.002228126 0.010486478 2 6 0.000078007 -0.004303051 -0.003319151 3 6 -0.001991733 0.001240437 0.002692828 4 6 -0.000147981 0.001409426 0.004228387 5 1 0.003297506 -0.000247057 -0.007723812 6 1 -0.001688642 -0.000651120 -0.000885342 7 1 -0.000464054 -0.000518155 -0.002593518 8 1 0.000148572 -0.000206457 -0.000028408 9 1 -0.000176085 0.002574117 -0.003400053 10 1 0.000009396 -0.000704732 -0.000587442 11 6 -0.018679309 0.007618370 -0.005310382 12 1 -0.001582143 -0.006452790 0.007974773 13 1 0.013397806 0.002836532 -0.002221561 14 6 0.008544087 -0.002502308 -0.000961296 15 1 -0.003281011 -0.001232063 0.003912039 16 1 0.000851027 -0.001089274 -0.002263540 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679309 RMS 0.004854389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010875758 RMS 0.001964000 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 17 18 20 22 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 --- -0.10662 0.00206 0.00942 0.00998 0.01630 Eigenvalues --- 0.01713 0.01907 0.02169 0.02322 0.02652 Eigenvalues --- 0.02983 0.03078 0.03795 0.04423 0.04680 Eigenvalues --- 0.05696 0.06643 0.07088 0.07359 0.08193 Eigenvalues --- 0.08345 0.09275 0.10291 0.10739 0.11904 Eigenvalues --- 0.12099 0.16504 0.17041 0.20616 0.23337 Eigenvalues --- 0.27979 0.29877 0.34631 0.34930 0.36017 Eigenvalues --- 0.37287 0.37539 0.39936 0.46370 0.74938 Eigenvalues --- 0.76531 0.85333 Eigenvectors required to have negative eigenvalues: D44 D41 A17 A21 R11 1 0.24682 0.21647 -0.21639 0.21613 0.21418 A34 A29 R4 R14 A5 1 0.20620 -0.20346 0.19320 0.19008 -0.18775 RFO step: Lambda0=4.672476165D-04 Lambda=-3.70867739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02799020 RMS(Int)= 0.00094297 Iteration 2 RMS(Cart)= 0.00069504 RMS(Int)= 0.00050242 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00050242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60807 0.00294 0.00000 -0.00164 -0.00201 2.60606 R2 2.06213 0.00309 0.00000 0.01985 0.01971 2.08184 R3 2.07544 0.00036 0.00000 -0.00008 -0.00008 2.07537 R4 4.47146 -0.00136 0.00000 0.05032 0.04976 4.52122 R5 2.63511 -0.00321 0.00000 0.00622 0.00590 2.64101 R6 2.08325 -0.00005 0.00000 -0.00040 -0.00040 2.08285 R7 2.62792 0.00002 0.00000 -0.01477 -0.01473 2.61318 R8 2.08163 0.00013 0.00000 0.00078 0.00078 2.08241 R9 2.07282 0.00304 0.00000 0.00946 0.00964 2.08246 R10 2.07968 0.00047 0.00000 -0.00173 -0.00173 2.07795 R11 4.42002 0.00029 0.00000 0.09073 0.09082 4.51084 R12 4.42089 0.00045 0.00000 0.04878 0.04926 4.47014 R13 4.18720 0.00189 0.00000 0.14942 0.14946 4.33665 R14 4.38454 -0.00062 0.00000 0.06658 0.06650 4.45104 R15 2.09942 -0.00795 0.00000 -0.02180 -0.02159 2.07783 R16 2.11284 -0.01088 0.00000 -0.04179 -0.04168 2.07116 R17 2.61439 0.00596 0.00000 -0.00330 -0.00298 2.61140 R18 2.07123 0.00294 0.00000 0.01394 0.01409 2.08532 R19 2.08497 0.00093 0.00000 -0.00444 -0.00444 2.08053 A1 2.14200 -0.00087 0.00000 -0.02199 -0.02299 2.11901 A2 2.10936 -0.00069 0.00000 -0.00932 -0.01014 2.09922 A3 1.51080 0.00228 0.00000 0.04637 0.04675 1.55755 A4 1.99433 0.00109 0.00000 0.01268 0.01213 2.00646 A5 1.98758 -0.00173 0.00000 0.00836 0.00860 1.99619 A6 1.47169 0.00082 0.00000 0.00505 0.00517 1.47687 A7 2.11955 -0.00039 0.00000 -0.00076 -0.00139 2.11816 A8 2.08061 0.00074 0.00000 0.00723 0.00746 2.08808 A9 2.06786 -0.00035 0.00000 -0.00456 -0.00426 2.06361 A10 2.11707 0.00009 0.00000 0.00137 0.00104 2.11811 A11 2.06529 0.00017 0.00000 0.00006 -0.00004 2.06525 A12 2.08121 -0.00012 0.00000 0.00440 0.00441 2.08562 A13 2.12582 -0.00051 0.00000 -0.01021 -0.01078 2.11504 A14 2.07690 -0.00076 0.00000 0.01174 0.01157 2.08847 A15 1.59990 0.00054 0.00000 -0.02040 -0.02057 1.57933 A16 1.98750 0.00051 0.00000 0.01331 0.01339 2.00089 A17 2.04844 0.00110 0.00000 -0.02578 -0.02655 2.02189 A18 1.45533 -0.00021 0.00000 0.02189 0.02217 1.47750 A19 1.15014 -0.00149 0.00000 -0.02421 -0.02426 1.12588 A20 1.45464 -0.00306 0.00000 -0.03667 -0.03624 1.41840 A21 1.06850 -0.00113 0.00000 0.03190 0.03207 1.10058 A22 1.99585 0.00360 0.00000 0.03768 0.03807 2.03392 A23 1.72551 -0.00229 0.00000 -0.00601 -0.00621 1.71930 A24 2.04542 -0.00097 0.00000 -0.02927 -0.03095 2.01447 A25 2.10174 -0.00031 0.00000 0.00078 -0.00069 2.10105 A26 2.10012 0.00050 0.00000 0.00358 0.00250 2.10263 A27 1.12735 -0.00035 0.00000 -0.02263 -0.02317 1.10418 A28 1.74435 -0.00034 0.00000 -0.01457 -0.01435 1.73000 A29 2.07296 0.00177 0.00000 -0.01258 -0.01352 2.05944 A30 1.34068 -0.00096 0.00000 -0.04212 -0.04116 1.29952 A31 2.11688 -0.00185 0.00000 -0.02052 -0.02172 2.09517 A32 2.05189 0.00144 0.00000 0.04045 0.03906 2.09094 A33 1.97730 0.00053 0.00000 0.02744 0.02616 2.00346 A34 1.05338 -0.00149 0.00000 0.02172 0.02179 1.07517 D1 0.49818 0.00151 0.00000 0.07321 0.07277 0.57095 D2 -2.83247 0.00146 0.00000 0.08449 0.08391 -2.74856 D3 -2.95095 -0.00020 0.00000 0.00089 0.00141 -2.94954 D4 0.00158 -0.00025 0.00000 0.01218 0.01254 0.01413 D5 -1.53209 0.00226 0.00000 0.03670 0.03673 -1.49536 D6 1.42044 0.00222 0.00000 0.04799 0.04787 1.46831 D7 -1.67183 -0.00181 0.00000 -0.05554 -0.05541 -1.72725 D8 -2.07184 -0.00067 0.00000 -0.05022 -0.04957 -2.12142 D9 1.75882 0.00007 0.00000 0.01553 0.01563 1.77444 D10 1.35881 0.00121 0.00000 0.02085 0.02146 1.38027 D11 0.10703 -0.00060 0.00000 -0.00070 -0.00086 0.10617 D12 -0.29298 0.00054 0.00000 0.00462 0.00498 -0.28800 D13 1.94426 -0.00006 0.00000 -0.00528 -0.00486 1.93941 D14 -0.22785 0.00019 0.00000 -0.00561 -0.00543 -0.23328 D15 -2.21854 -0.00122 0.00000 -0.02250 -0.02193 -2.24047 D16 0.09282 -0.00098 0.00000 -0.06360 -0.06398 0.02884 D17 3.02129 -0.00027 0.00000 -0.03175 -0.03213 2.98916 D18 -2.86105 -0.00105 0.00000 -0.07605 -0.07619 -2.93724 D19 0.06742 -0.00034 0.00000 -0.04419 -0.04434 0.02308 D20 -0.69467 -0.00056 0.00000 0.06340 0.06316 -0.63152 D21 2.92439 0.00110 0.00000 0.02391 0.02388 2.94827 D22 1.46950 0.00102 0.00000 0.01060 0.01050 1.48000 D23 2.66194 -0.00131 0.00000 0.03178 0.03148 2.69342 D24 -0.00218 0.00036 0.00000 -0.00771 -0.00780 -0.00998 D25 -1.45707 0.00027 0.00000 -0.02102 -0.02117 -1.47824 D26 1.79550 0.00166 0.00000 -0.03016 -0.02980 1.76570 D27 -1.80117 -0.00024 0.00000 0.00748 0.00759 -1.79358 D28 -0.14303 0.00033 0.00000 0.02918 0.02878 -0.11425 D29 -1.91601 -0.00140 0.00000 -0.02309 -0.02372 -1.93972 D30 0.30921 -0.00116 0.00000 -0.06037 -0.06005 0.24916 D31 2.29018 -0.00058 0.00000 -0.03661 -0.03678 2.25340 D32 -0.22891 -0.00039 0.00000 -0.00882 -0.00885 -0.23776 D33 2.02546 0.00064 0.00000 0.01281 0.01230 2.03776 D34 -2.02984 0.00044 0.00000 -0.00725 -0.00725 -2.03709 D35 0.31328 -0.00106 0.00000 -0.05907 -0.05922 0.25407 D36 2.22533 -0.00103 0.00000 -0.04810 -0.04821 2.17712 D37 0.10595 0.00032 0.00000 0.00385 0.00388 0.10983 D38 1.48131 0.00299 0.00000 0.07174 0.07034 1.55165 D39 -1.94371 -0.00006 0.00000 -0.02425 -0.02439 -1.96810 D40 0.01631 -0.00077 0.00000 -0.01187 -0.01141 0.00490 D41 -2.30005 -0.00146 0.00000 0.03678 0.03690 -2.26314 D42 1.41657 -0.00190 0.00000 -0.06324 -0.06350 1.35307 D43 -1.23478 -0.00092 0.00000 -0.06943 -0.06926 -1.30404 D44 2.73205 -0.00161 0.00000 -0.02078 -0.02095 2.71110 D45 0.16549 -0.00205 0.00000 -0.12080 -0.12135 0.04413 D46 2.19942 0.00233 0.00000 0.03452 0.03502 2.23444 D47 -0.11693 0.00164 0.00000 0.08317 0.08333 -0.03360 D48 -2.68350 0.00120 0.00000 -0.01685 -0.01707 -2.70057 D49 -0.14628 0.00024 0.00000 0.02846 0.02841 -0.11786 D50 2.02405 -0.00034 0.00000 -0.03090 -0.03021 1.99384 D51 -1.67014 0.00040 0.00000 0.07001 0.07033 -1.59981 Item Value Threshold Converged? Maximum Force 0.010876 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.130443 0.001800 NO RMS Displacement 0.028046 0.001200 NO Predicted change in Energy=-1.912788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465830 1.475837 -0.192533 2 6 0 -0.940813 0.181279 -0.174082 3 6 0 -0.071239 -0.912751 -0.184968 4 6 0 1.300936 -0.741424 -0.180624 5 1 0 0.463839 1.738816 -0.721888 6 1 0 -1.145174 2.317646 -0.002872 7 1 0 -2.009973 -0.004322 0.019010 8 1 0 -0.493078 -1.917685 -0.022221 9 1 0 1.773794 0.090611 -0.726982 10 1 0 1.956777 -1.606527 -0.005698 11 6 0 0.674334 1.432135 1.614180 12 1 0 1.051599 2.438746 1.383109 13 1 0 -0.257836 1.399714 2.189719 14 6 0 1.528321 0.345773 1.601645 15 1 0 1.290163 -0.551121 2.198788 16 1 0 2.600346 0.494772 1.399923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379069 0.000000 3 C 2.420974 1.397562 0.000000 4 C 2.835111 2.424225 1.382836 0.000000 5 H 1.101662 2.167732 2.757789 2.673068 0.000000 6 H 1.098236 2.152937 3.409100 3.920837 1.854980 7 H 2.149418 1.102195 2.150707 3.397836 3.115639 8 H 3.397902 2.151552 1.101965 2.151085 3.843855 9 H 2.687081 2.771825 2.169023 1.101991 2.105371 10 H 3.924908 3.408905 2.150886 1.099604 3.732708 11 C 2.136842 2.714999 3.048164 2.887614 2.365497 12 H 2.390069 3.389795 3.866803 3.552593 2.294858 13 H 2.392526 2.745651 3.319858 3.554261 3.018818 14 C 2.910800 3.045798 2.708221 2.100044 2.910755 15 H 3.593117 3.338290 2.768842 2.387034 3.802233 16 H 3.591634 3.887875 3.410332 2.390559 3.257973 6 7 8 9 10 6 H 0.000000 7 H 2.477880 0.000000 8 H 4.285281 2.442054 0.000000 9 H 3.742245 3.857772 3.109445 0.000000 10 H 5.002124 4.278174 2.469591 1.853108 0.000000 11 C 2.590288 3.437074 3.906655 2.913681 3.674525 12 H 2.600273 4.147598 4.831094 3.238485 4.371769 13 H 2.537208 3.123024 3.994140 3.787930 4.331495 14 C 3.689218 3.891892 3.441836 2.355391 2.564878 15 H 4.359816 3.992658 3.159165 3.034114 2.533380 16 H 4.395409 4.838497 4.172734 2.317381 2.608717 11 12 13 14 15 11 C 0.000000 12 H 1.099540 0.000000 13 H 1.096010 1.856025 0.000000 14 C 1.381895 2.157674 2.155685 0.000000 15 H 2.157387 3.108304 2.490410 1.103503 0.000000 16 H 2.152691 2.485546 3.100307 1.100967 1.857056 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 0.492711 1.391388 0.511134 2 6 0 1.301086 0.610073 -0.287557 3 6 0 1.204137 -0.784088 -0.277721 4 6 0 0.270843 -1.435027 0.508078 5 1 0 0.155435 1.044197 1.500761 6 1 0 0.453062 2.478894 0.363213 7 1 0 1.918524 1.084357 -1.067723 8 1 0 1.766197 -1.352736 -1.036044 9 1 0 0.001911 -1.055560 1.507109 10 1 0 0.091948 -2.510178 0.362562 11 6 0 -1.407967 0.786814 -0.255684 12 1 0 -1.897245 1.379185 0.530886 13 1 0 -1.192928 1.325772 -1.185480 14 6 0 -1.497131 -0.592188 -0.249599 15 1 0 -1.383136 -1.157359 -1.190507 16 1 0 -2.095847 -1.098402 0.523326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743088 3.8637780 2.4510894 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 142.2106234163 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991461 -0.003276 -0.003292 -0.130318 Ang= -14.99 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) = 0.111799954019 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.001619481 0.000910146 0.000003031 2 6 -0.000665520 -0.000681440 -0.000694812 3 6 0.000677589 -0.000562357 0.000831397 4 6 -0.000452172 -0.000058111 -0.002563253 5 1 -0.001065272 -0.000126377 -0.000416070 6 1 -0.000159397 0.000119355 -0.000286388 7 1 -0.000061229 0.000006298 -0.000472375 8 1 -0.000020624 0.000074626 0.000391631 9 1 -0.000348583 -0.000249962 0.000417854 10 1 0.000085798 0.000361004 0.000139802 11 6 0.000575224 -0.000395532 -0.002260730 12 1 0.000698383 0.000161851 0.000763285 13 1 -0.001286523 -0.000131592 0.002074852 14 6 0.000647860 -0.001268685 0.003741189 15 1 0.000034392 0.001951687 -0.000990036 16 1 -0.000279407 -0.000110911 -0.000679377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741189 RMS 0.001015237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165699 RMS 0.000392119 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 24 25 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 --- -0.10575 0.00357 0.00815 0.01052 0.01627 Eigenvalues --- 0.01736 0.01910 0.02221 0.02316 0.02653 Eigenvalues --- 0.02980 0.03105 0.03779 0.04386 0.04688 Eigenvalues --- 0.05739 0.06663 0.07010 0.07327 0.08142 Eigenvalues --- 0.08324 0.09326 0.10230 0.10842 0.11984 Eigenvalues --- 0.12121 0.16397 0.17137 0.20857 0.23410 Eigenvalues --- 0.28171 0.29905 0.34684 0.34949 0.36015 Eigenvalues --- 0.37292 0.37543 0.40081 0.46375 0.74890 Eigenvalues --- 0.76511 0.85367 Eigenvectors required to have negative eigenvalues: D44 R11 A17 A21 D41 1 -0.24003 -0.21995 0.21987 -0.21786 -0.21460 A34 R4 A29 R14 R12 1 -0.20797 -0.20596 0.20538 -0.19686 -0.18740 RFO step: Lambda0=3.365155930D-06 Lambda=-5.02948643D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01543842 RMS(Int)= 0.00031072 Iteration 2 RMS(Cart)= 0.00026487 RMS(Int)= 0.00019701 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60606 0.00098 0.00000 0.01075 0.01078 2.61684 R2 2.08184 -0.00072 0.00000 -0.00527 -0.00511 2.07673 R3 2.07537 0.00014 0.00000 0.00218 0.00218 2.07755 R4 4.52122 0.00107 0.00000 0.01680 0.01710 4.53832 R5 2.64101 0.00028 0.00000 -0.00055 -0.00055 2.64046 R6 2.08285 -0.00002 0.00000 -0.00144 -0.00144 2.08141 R7 2.61318 -0.00040 0.00000 -0.00435 -0.00440 2.60879 R8 2.08241 0.00000 0.00000 -0.00038 -0.00038 2.08203 R9 2.08246 -0.00083 0.00000 -0.00539 -0.00538 2.07709 R10 2.07795 -0.00021 0.00000 -0.00150 -0.00150 2.07645 R11 4.51084 0.00049 0.00000 0.06015 0.06020 4.57104 R12 4.47014 0.00006 0.00000 0.03749 0.03727 4.50741 R13 4.33665 0.00033 0.00000 0.09723 0.09712 4.43378 R14 4.45104 0.00071 0.00000 0.04063 0.04061 4.49166 R15 2.07783 0.00020 0.00000 0.00207 0.00207 2.07990 R16 2.07116 0.00152 0.00000 0.01334 0.01321 2.08437 R17 2.61140 -0.00018 0.00000 0.00386 0.00387 2.61527 R18 2.08532 -0.00217 0.00000 -0.02025 -0.02034 2.06498 R19 2.08053 -0.00016 0.00000 -0.00195 -0.00195 2.07857 A1 2.11901 -0.00015 0.00000 -0.00056 -0.00127 2.11774 A2 2.09922 0.00009 0.00000 -0.00702 -0.00734 2.09188 A3 1.55755 0.00006 0.00000 0.00263 0.00228 1.55983 A4 2.00646 -0.00005 0.00000 -0.01002 -0.01036 1.99610 A5 1.99619 0.00033 0.00000 0.04528 0.04541 2.04159 A6 1.47687 -0.00003 0.00000 -0.00152 -0.00129 1.47557 A7 2.11816 -0.00030 0.00000 -0.00695 -0.00704 2.11112 A8 2.08808 0.00009 0.00000 0.00060 0.00065 2.08873 A9 2.06361 0.00020 0.00000 0.00578 0.00579 2.06940 A10 2.11811 -0.00019 0.00000 -0.00615 -0.00632 2.11180 A11 2.06525 0.00002 0.00000 0.00178 0.00186 2.06710 A12 2.08562 0.00019 0.00000 0.00544 0.00550 2.09112 A13 2.11504 0.00034 0.00000 0.00551 0.00505 2.12009 A14 2.08847 -0.00007 0.00000 0.00879 0.00854 2.09701 A15 1.57933 0.00004 0.00000 -0.02012 -0.02021 1.55912 A16 2.00089 -0.00012 0.00000 0.00350 0.00320 2.00409 A17 2.02189 -0.00050 0.00000 -0.01805 -0.01800 2.00389 A18 1.47750 0.00004 0.00000 -0.00129 -0.00120 1.47630 A19 1.12588 0.00011 0.00000 -0.03831 -0.03835 1.08753 A20 1.41840 0.00026 0.00000 -0.03567 -0.03576 1.38264 A21 1.10058 0.00022 0.00000 0.01375 0.01373 1.11431 A22 2.03392 -0.00009 0.00000 0.02430 0.02415 2.05807 A23 1.71930 0.00021 0.00000 -0.00061 -0.00035 1.71894 A24 2.01447 0.00031 0.00000 0.00653 0.00567 2.02014 A25 2.10105 -0.00041 0.00000 -0.01561 -0.01627 2.08478 A26 2.10263 -0.00003 0.00000 -0.01187 -0.01216 2.09046 A27 1.10418 -0.00035 0.00000 -0.02982 -0.02979 1.07438 A28 1.73000 -0.00035 0.00000 -0.01079 -0.01082 1.71918 A29 2.05944 0.00003 0.00000 0.00188 0.00189 2.06133 A30 1.29952 -0.00008 0.00000 -0.02214 -0.02206 1.27747 A31 2.09517 0.00021 0.00000 0.00101 0.00088 2.09604 A32 2.09094 -0.00010 0.00000 0.00311 0.00286 2.09381 A33 2.00346 0.00005 0.00000 0.01055 0.01039 2.01385 A34 1.07517 0.00029 0.00000 0.00519 0.00505 1.08022 D1 0.57095 0.00031 0.00000 0.05608 0.05617 0.62712 D2 -2.74856 0.00026 0.00000 0.05288 0.05293 -2.69563 D3 -2.94954 -0.00007 0.00000 -0.00086 -0.00077 -2.95032 D4 0.01413 -0.00012 0.00000 -0.00406 -0.00401 0.01012 D5 -1.49536 -0.00008 0.00000 -0.00049 -0.00036 -1.49572 D6 1.46831 -0.00013 0.00000 -0.00369 -0.00359 1.46472 D7 -1.72725 -0.00016 0.00000 -0.03885 -0.03884 -1.76609 D8 -2.12142 -0.00006 0.00000 -0.03325 -0.03330 -2.15472 D9 1.77444 0.00017 0.00000 0.01478 0.01471 1.78915 D10 1.38027 0.00027 0.00000 0.02038 0.02025 1.40052 D11 0.10617 0.00007 0.00000 -0.00155 -0.00148 0.10469 D12 -0.28800 0.00017 0.00000 0.00405 0.00406 -0.28394 D13 1.93941 -0.00008 0.00000 0.01792 0.01811 1.95751 D14 -0.23328 -0.00003 0.00000 0.00376 0.00370 -0.22958 D15 -2.24047 0.00001 0.00000 0.01065 0.01054 -2.22993 D16 0.02884 -0.00056 0.00000 -0.04240 -0.04229 -0.01345 D17 2.98916 -0.00038 0.00000 -0.03500 -0.03499 2.95417 D18 -2.93724 -0.00051 0.00000 -0.03876 -0.03860 -2.97584 D19 0.02308 -0.00033 0.00000 -0.03136 -0.03130 -0.00823 D20 -0.63152 0.00045 0.00000 0.04866 0.04868 -0.58284 D21 2.94827 0.00007 0.00000 0.00084 0.00063 2.94889 D22 1.48000 0.00000 0.00000 0.01426 0.01427 1.49427 D23 2.69342 0.00029 0.00000 0.04157 0.04167 2.73509 D24 -0.00998 -0.00009 0.00000 -0.00626 -0.00638 -0.01636 D25 -1.47824 -0.00016 0.00000 0.00717 0.00726 -1.47098 D26 1.76570 0.00010 0.00000 -0.02939 -0.02967 1.73603 D27 -1.79358 0.00046 0.00000 0.01742 0.01723 -1.77635 D28 -0.11425 0.00020 0.00000 0.00844 0.00822 -0.10603 D29 -1.93972 -0.00038 0.00000 -0.00080 -0.00092 -1.94064 D30 0.24916 -0.00014 0.00000 -0.01286 -0.01271 0.23645 D31 2.25340 -0.00031 0.00000 -0.01176 -0.01180 2.24160 D32 -0.23776 0.00002 0.00000 0.00622 0.00621 -0.23155 D33 2.03776 0.00009 0.00000 0.00565 0.00553 2.04329 D34 -2.03709 -0.00009 0.00000 -0.00405 -0.00391 -2.04101 D35 0.25407 -0.00008 0.00000 -0.01059 -0.01061 0.24346 D36 2.17712 -0.00006 0.00000 -0.00906 -0.00916 2.16796 D37 0.10983 -0.00005 0.00000 -0.00388 -0.00388 0.10595 D38 1.55165 0.00020 0.00000 0.04610 0.04654 1.59820 D39 -1.96810 -0.00025 0.00000 -0.01541 -0.01529 -1.98339 D40 0.00490 0.00000 0.00000 -0.00832 -0.00831 -0.00342 D41 -2.26314 0.00012 0.00000 -0.00197 -0.00190 -2.26504 D42 1.35307 -0.00029 0.00000 -0.03968 -0.03969 1.31338 D43 -1.30404 -0.00026 0.00000 -0.04401 -0.04385 -1.34789 D44 2.71110 -0.00014 0.00000 -0.03765 -0.03743 2.67367 D45 0.04413 -0.00055 0.00000 -0.07536 -0.07523 -0.03109 D46 2.23444 0.00005 0.00000 0.01575 0.01551 2.24995 D47 -0.03360 0.00017 0.00000 0.02210 0.02193 -0.01167 D48 -2.70057 -0.00024 0.00000 -0.01561 -0.01586 -2.71644 D49 -0.11786 0.00010 0.00000 0.00622 0.00616 -0.11170 D50 1.99384 -0.00019 0.00000 -0.00719 -0.00740 1.98644 D51 -1.59981 0.00016 0.00000 0.02695 0.02693 -1.57288 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.059921 0.001800 NO RMS Displacement 0.015462 0.001200 NO Predicted change in Energy=-2.659530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444006 1.471199 -0.186025 2 6 0 -0.936075 0.176830 -0.177133 3 6 0 -0.071498 -0.920834 -0.178187 4 6 0 1.297816 -0.747279 -0.204031 5 1 0 0.465810 1.732954 -0.744080 6 1 0 -1.123283 2.316215 -0.003850 7 1 0 -2.008545 0.002389 0.003233 8 1 0 -0.493398 -1.921165 0.009488 9 1 0 1.759536 0.094753 -0.738744 10 1 0 1.965811 -1.600693 -0.022774 11 6 0 0.659825 1.433222 1.614265 12 1 0 1.055741 2.440426 1.413783 13 1 0 -0.268942 1.392906 2.207881 14 6 0 1.521781 0.350484 1.612350 15 1 0 1.288156 -0.536909 2.205677 16 1 0 2.587438 0.497003 1.382655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384775 0.000000 3 C 2.420877 1.397269 0.000000 4 C 2.820622 2.417636 1.380510 0.000000 5 H 1.098957 2.169847 2.766140 2.671225 0.000000 6 H 1.099390 2.154540 3.408098 3.909832 1.847526 7 H 2.154298 1.101433 2.153464 3.396613 3.110589 8 H 3.398352 2.152295 1.101764 2.152219 3.852342 9 H 2.656257 2.754716 2.167563 1.099146 2.087453 10 H 3.907734 3.406516 2.153367 1.098812 3.726055 11 C 2.112091 2.708233 3.047835 2.909951 2.385220 12 H 2.397505 3.409136 3.886272 3.582929 2.346254 13 H 2.401575 2.759021 3.329519 3.585030 3.060975 14 C 2.890411 3.045236 2.713081 2.134124 2.929004 15 H 3.571151 3.336826 2.771076 2.418893 3.811771 16 H 3.549572 3.866599 3.393586 2.393520 3.248366 6 7 8 9 10 6 H 0.000000 7 H 2.477403 0.000000 8 H 4.283961 2.448626 0.000000 9 H 3.712898 3.841549 3.114401 0.000000 10 H 4.988489 4.285564 2.480213 1.851945 0.000000 11 C 2.564654 3.429710 3.893218 2.921903 3.686480 12 H 2.602549 4.162154 4.836875 3.260503 4.384354 13 H 2.544435 3.133724 3.983263 3.805591 4.351043 14 C 3.670499 3.895335 3.433731 2.376883 2.584160 15 H 4.340203 4.001230 3.148547 3.048083 2.560633 16 H 4.359057 4.823951 4.150262 2.312479 2.600380 11 12 13 14 15 11 C 0.000000 12 H 1.100637 0.000000 13 H 1.103002 1.866193 0.000000 14 C 1.383941 2.150460 2.155920 0.000000 15 H 2.150810 3.089600 2.479666 1.092741 0.000000 16 H 2.155421 2.474662 3.105245 1.099933 1.853233 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 0.308167 1.423380 0.517751 2 6 0 1.216532 0.759226 -0.289325 3 6 0 1.287389 -0.636236 -0.294498 4 6 0 0.465087 -1.392873 0.516138 5 1 0 0.051853 1.048442 1.518467 6 1 0 0.139483 2.501004 0.380163 7 1 0 1.772298 1.317684 -1.059002 8 1 0 1.891001 -1.128017 -1.074041 9 1 0 0.151100 -1.036621 1.507409 10 1 0 0.400335 -2.480658 0.375004 11 6 0 -1.488005 0.622627 -0.252633 12 1 0 -2.072147 1.136897 0.525638 13 1 0 -1.355231 1.177035 -1.196888 14 6 0 -1.422550 -0.759766 -0.252292 15 1 0 -1.250819 -1.300409 -1.186260 16 1 0 -1.927590 -1.333505 0.538663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787948 3.8497871 2.4581825 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 142.1927044884 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998162 -0.001576 -0.002045 -0.060548 Ang= -6.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111790198275 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.002988695 -0.001581898 0.000206340 2 6 0.000854550 0.002781567 0.000185502 3 6 -0.000426092 -0.000024413 -0.000609873 4 6 0.000730496 -0.001027078 0.002178340 5 1 0.001580089 -0.000170572 0.000444748 6 1 -0.000193777 -0.000203523 0.000090595 7 1 0.000011944 0.000015987 0.000239855 8 1 0.000079361 -0.000059397 -0.000181415 9 1 0.000320195 0.000502409 -0.000559084 10 1 -0.000096563 -0.000097447 -0.000293272 11 6 -0.000043749 -0.001246708 0.000637217 12 1 -0.001247598 -0.000007006 -0.000455902 13 1 0.001979660 0.000650617 -0.001174449 14 6 0.000273413 0.004310915 -0.002580278 15 1 -0.001116969 -0.003996327 0.001616834 16 1 0.000283735 0.000152873 0.000254843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310915 RMS 0.001333204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004122298 RMS 0.000610571 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 17 18 19 20 21 22 23 24 25 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 --- -0.10775 0.00025 0.00914 0.01171 0.01294 Eigenvalues --- 0.01643 0.01806 0.02136 0.02287 0.02646 Eigenvalues --- 0.02823 0.03050 0.03726 0.04266 0.04802 Eigenvalues --- 0.06006 0.06675 0.06835 0.07389 0.08042 Eigenvalues --- 0.08331 0.09344 0.10160 0.11086 0.11991 Eigenvalues --- 0.12120 0.16327 0.17186 0.21148 0.23383 Eigenvalues --- 0.28426 0.30213 0.34728 0.34969 0.36015 Eigenvalues --- 0.37314 0.37542 0.40156 0.46356 0.74867 Eigenvalues --- 0.76516 0.85382 Eigenvectors required to have negative eigenvalues: D44 R4 R11 R12 R14 1 0.24253 0.23880 0.23267 0.22092 0.21847 A17 A21 A29 A34 D41 1 -0.21197 0.20954 -0.20503 0.20474 0.19942 RFO step: Lambda0=5.029200938D-06 Lambda=-2.69042606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676831 RMS(Int)= 0.00006159 Iteration 2 RMS(Cart)= 0.00005233 RMS(Int)= 0.00003669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61684 -0.00235 0.00000 -0.00597 -0.00596 2.61088 R2 2.07673 0.00119 0.00000 0.00475 0.00476 2.08149 R3 2.07755 -0.00002 0.00000 -0.00120 -0.00120 2.07635 R4 4.53832 -0.00064 0.00000 0.00445 0.00450 4.54282 R5 2.64046 0.00073 0.00000 0.00021 0.00021 2.64067 R6 2.08141 0.00003 0.00000 0.00076 0.00076 2.08216 R7 2.60879 0.00053 0.00000 0.00296 0.00297 2.61175 R8 2.08203 -0.00001 0.00000 0.00016 0.00016 2.08220 R9 2.07709 0.00119 0.00000 0.00162 0.00164 2.07872 R10 2.07645 -0.00003 0.00000 0.00068 0.00068 2.07714 R11 4.57104 0.00004 0.00000 -0.02342 -0.02340 4.54764 R12 4.50741 -0.00013 0.00000 -0.00665 -0.00672 4.50069 R13 4.43378 -0.00028 0.00000 -0.02853 -0.02852 4.40526 R14 4.49166 -0.00061 0.00000 -0.00903 -0.00905 4.48261 R15 2.07990 -0.00040 0.00000 -0.00046 -0.00044 2.07946 R16 2.08437 -0.00150 0.00000 -0.00961 -0.00963 2.07474 R17 2.61527 -0.00052 0.00000 -0.00143 -0.00144 2.61383 R18 2.06498 0.00412 0.00000 0.01782 0.01778 2.08276 R19 2.07857 0.00024 0.00000 0.00053 0.00053 2.07910 A1 2.11774 0.00003 0.00000 -0.00341 -0.00352 2.11422 A2 2.09188 -0.00021 0.00000 0.00360 0.00357 2.09545 A3 1.55983 0.00024 0.00000 -0.00257 -0.00264 1.55719 A4 1.99610 0.00028 0.00000 0.00742 0.00738 2.00348 A5 2.04159 -0.00082 0.00000 -0.01371 -0.01372 2.02787 A6 1.47557 0.00031 0.00000 -0.00046 -0.00042 1.47516 A7 2.11112 0.00058 0.00000 0.00236 0.00234 2.11346 A8 2.08873 -0.00025 0.00000 0.00035 0.00036 2.08909 A9 2.06940 -0.00033 0.00000 -0.00264 -0.00263 2.06677 A10 2.11180 0.00022 0.00000 0.00387 0.00384 2.11564 A11 2.06710 0.00001 0.00000 -0.00102 -0.00102 2.06608 A12 2.09112 -0.00026 0.00000 -0.00372 -0.00372 2.08740 A13 2.12009 -0.00060 0.00000 -0.00181 -0.00195 2.11814 A14 2.09701 0.00035 0.00000 -0.00440 -0.00446 2.09255 A15 1.55912 -0.00006 0.00000 0.01021 0.01019 1.56931 A16 2.00409 0.00012 0.00000 -0.00185 -0.00192 2.00218 A17 2.00389 0.00058 0.00000 0.01330 0.01329 2.01719 A18 1.47630 -0.00004 0.00000 -0.00369 -0.00368 1.47261 A19 1.08753 0.00022 0.00000 0.00933 0.00935 1.09688 A20 1.38264 -0.00020 0.00000 0.00354 0.00345 1.38609 A21 1.11431 0.00004 0.00000 -0.00910 -0.00911 1.10520 A22 2.05807 0.00018 0.00000 0.00069 0.00067 2.05874 A23 1.71894 -0.00007 0.00000 -0.00073 -0.00071 1.71823 A24 2.02014 -0.00092 0.00000 -0.00851 -0.00856 2.01158 A25 2.08478 0.00096 0.00000 0.01094 0.01092 2.09570 A26 2.09046 0.00001 0.00000 0.00283 0.00281 2.09327 A27 1.07438 0.00042 0.00000 0.00446 0.00447 1.07886 A28 1.71918 0.00049 0.00000 0.00592 0.00592 1.72510 A29 2.06133 -0.00048 0.00000 -0.00386 -0.00387 2.05746 A30 1.27747 -0.00004 0.00000 0.00418 0.00421 1.28167 A31 2.09604 -0.00028 0.00000 -0.00090 -0.00091 2.09514 A32 2.09381 0.00014 0.00000 -0.00158 -0.00159 2.09221 A33 2.01385 0.00018 0.00000 -0.00038 -0.00038 2.01347 A34 1.08022 -0.00018 0.00000 -0.00270 -0.00275 1.07746 D1 0.62712 -0.00026 0.00000 -0.01706 -0.01705 0.61007 D2 -2.69563 -0.00027 0.00000 -0.01687 -0.01686 -2.71249 D3 -2.95032 0.00005 0.00000 0.00510 0.00510 -2.94522 D4 0.01012 0.00004 0.00000 0.00528 0.00529 0.01540 D5 -1.49572 0.00057 0.00000 0.00279 0.00280 -1.49292 D6 1.46472 0.00055 0.00000 0.00298 0.00298 1.46770 D7 -1.76609 0.00019 0.00000 0.01393 0.01391 -1.75218 D8 -2.15472 -0.00007 0.00000 0.00772 0.00773 -2.14699 D9 1.78915 0.00001 0.00000 -0.00639 -0.00643 1.78272 D10 1.40052 -0.00026 0.00000 -0.01260 -0.01261 1.38791 D11 0.10469 -0.00011 0.00000 -0.00295 -0.00292 0.10177 D12 -0.28394 -0.00037 0.00000 -0.00917 -0.00910 -0.29304 D13 1.95751 0.00001 0.00000 -0.00509 -0.00508 1.95244 D14 -0.22958 0.00012 0.00000 0.00525 0.00522 -0.22436 D15 -2.22993 -0.00025 0.00000 -0.00113 -0.00115 -2.23107 D16 -0.01345 0.00044 0.00000 0.01705 0.01707 0.00362 D17 2.95417 0.00026 0.00000 0.01092 0.01092 2.96509 D18 -2.97584 0.00045 0.00000 0.01657 0.01659 -2.95926 D19 -0.00823 0.00026 0.00000 0.01044 0.01044 0.00222 D20 -0.58284 -0.00038 0.00000 -0.02668 -0.02668 -0.60952 D21 2.94889 -0.00002 0.00000 -0.00195 -0.00199 2.94691 D22 1.49427 0.00009 0.00000 -0.00400 -0.00399 1.49028 D23 2.73509 -0.00022 0.00000 -0.02074 -0.02073 2.71436 D24 -0.01636 0.00014 0.00000 0.00399 0.00396 -0.01240 D25 -1.47098 0.00025 0.00000 0.00193 0.00195 -1.46903 D26 1.73603 -0.00026 0.00000 0.01580 0.01574 1.75177 D27 -1.77635 -0.00055 0.00000 -0.00824 -0.00830 -1.78465 D28 -0.10603 -0.00024 0.00000 -0.00687 -0.00698 -0.11301 D29 -1.94064 0.00059 0.00000 0.00459 0.00451 -1.93613 D30 0.23645 0.00005 0.00000 0.01226 0.01234 0.24879 D31 2.24160 0.00023 0.00000 0.00996 0.00995 2.25155 D32 -0.23155 -0.00001 0.00000 0.00358 0.00359 -0.22796 D33 2.04329 0.00006 0.00000 0.00710 0.00709 2.05039 D34 -2.04101 0.00019 0.00000 0.00934 0.00935 -2.03166 D35 0.24346 -0.00008 0.00000 0.01057 0.01054 0.25400 D36 2.16796 0.00017 0.00000 0.01253 0.01250 2.18047 D37 0.10595 0.00007 0.00000 -0.00121 -0.00123 0.10472 D38 1.59820 -0.00036 0.00000 -0.01853 -0.01847 1.57973 D39 -1.98339 -0.00001 0.00000 -0.00343 -0.00345 -1.98684 D40 -0.00342 -0.00004 0.00000 -0.00075 -0.00077 -0.00419 D41 -2.26504 0.00035 0.00000 -0.00017 -0.00017 -2.26521 D42 1.31338 0.00018 0.00000 0.00737 0.00735 1.32073 D43 -1.34789 0.00002 0.00000 0.01208 0.01211 -1.33578 D44 2.67367 0.00042 0.00000 0.01266 0.01271 2.68638 D45 -0.03109 0.00024 0.00000 0.02020 0.02023 -0.01087 D46 2.24995 0.00014 0.00000 0.00139 0.00135 2.25130 D47 -0.01167 0.00054 0.00000 0.00197 0.00195 -0.00972 D48 -2.71644 0.00037 0.00000 0.00951 0.00947 -2.70697 D49 -0.11170 -0.00004 0.00000 -0.00510 -0.00509 -0.11679 D50 1.98644 -0.00004 0.00000 -0.00086 -0.00089 1.98555 D51 -1.57288 0.00012 0.00000 -0.00835 -0.00837 -1.58124 Item Value Threshold Converged? Maximum Force 0.004122 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.025174 0.001800 NO RMS Displacement 0.006767 0.001200 NO Predicted change in Energy=-1.331052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451449 1.474348 -0.189315 2 6 0 -0.937692 0.181175 -0.177292 3 6 0 -0.071671 -0.915486 -0.181315 4 6 0 1.299818 -0.745128 -0.193163 5 1 0 0.466224 1.732665 -0.741039 6 1 0 -1.128645 2.318760 -0.000538 7 1 0 -2.009078 0.002565 0.007820 8 1 0 -0.494148 -1.917069 -0.001261 9 1 0 1.768502 0.088180 -0.737188 10 1 0 1.960236 -1.604861 -0.011807 11 6 0 0.662191 1.429990 1.613172 12 1 0 1.042420 2.441168 1.403802 13 1 0 -0.261282 1.390158 2.205629 14 6 0 1.526046 0.349752 1.607941 15 1 0 1.292280 -0.546605 2.205130 16 1 0 2.592416 0.501887 1.383930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 C 2.419835 1.397381 0.000000 4 C 2.827194 2.421722 1.382080 0.000000 5 H 1.101477 2.167005 2.759587 2.671050 0.000000 6 H 1.098755 2.153363 3.407377 3.914326 1.853498 7 H 2.152026 1.101834 2.152240 3.398269 3.111456 8 H 3.396895 2.151824 1.101850 2.151414 3.845795 9 H 2.673913 2.765071 2.168542 1.100014 2.097683 10 H 3.915260 3.408122 2.152352 1.099174 3.728664 11 C 2.119225 2.706459 3.043023 2.898371 2.381664 12 H 2.388389 3.395330 3.875683 3.573378 2.331163 13 H 2.403956 2.756353 3.324071 3.570810 3.054411 14 C 2.899195 3.047208 2.712004 2.119886 2.924616 15 H 3.585834 3.343408 2.773366 2.406508 3.815410 16 H 3.561726 3.873232 3.399455 2.390205 3.248230 6 7 8 9 10 6 H 0.000000 7 H 2.477901 0.000000 8 H 4.283086 2.445422 0.000000 9 H 3.729826 3.851296 3.111622 0.000000 10 H 4.993607 4.282483 2.474184 1.851844 0.000000 11 C 2.569253 3.427882 3.891826 2.923794 3.679103 12 H 2.588567 4.148155 4.830058 3.263064 4.383684 13 H 2.545936 3.132183 3.982755 3.804648 4.338468 14 C 3.675810 3.895899 3.436450 2.372095 2.575387 15 H 4.351571 4.003589 3.152405 3.047454 2.545758 16 H 4.366242 4.828742 4.158963 2.312819 2.605019 11 12 13 14 15 11 C 0.000000 12 H 1.100404 0.000000 13 H 1.097905 1.856660 0.000000 14 C 1.383180 2.156290 2.152724 0.000000 15 H 2.157395 3.103440 2.482863 1.102151 0.000000 16 H 2.153995 2.482678 3.099646 1.100213 1.861198 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 0.392814 1.410423 0.515867 2 6 0 1.257169 0.692627 -0.288205 3 6 0 1.250033 -0.704736 -0.288423 4 6 0 0.376330 -1.416720 0.511494 5 1 0 0.107403 1.044135 1.514679 6 1 0 0.279855 2.493961 0.372873 7 1 0 1.842419 1.214113 -1.062527 8 1 0 1.831871 -1.231287 -1.061910 9 1 0 0.087935 -1.053450 1.508937 10 1 0 0.257832 -2.499591 0.364761 11 6 0 -1.449075 0.700144 -0.254888 12 1 0 -1.990833 1.260118 0.522168 13 1 0 -1.286803 1.242232 -1.195741 14 6 0 -1.461590 -0.682965 -0.248490 15 1 0 -1.317984 -1.240424 -1.188360 16 1 0 -2.005784 -1.222443 0.540994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743230 3.8603131 2.4568021 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 142.2037106548 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.000561 0.000510 0.028079 Ang= 3.22 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) = 0.111679412538 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000413174 0.000575909 0.000186837 2 6 -0.000024969 -0.000543363 -0.000112440 3 6 -0.000057166 -0.000079550 0.000117948 4 6 -0.000139558 -0.000606365 0.000542482 5 1 -0.000191211 -0.000015954 0.000760283 6 1 -0.000159735 0.000064000 -0.000295022 7 1 0.000015379 0.000000880 -0.000039150 8 1 -0.000020025 -0.000025983 -0.000033468 9 1 0.000044332 0.000436106 -0.000093213 10 1 -0.000019133 0.000082826 -0.000107382 11 6 0.000913464 -0.000025658 -0.000872412 12 1 0.000096138 -0.000185801 -0.000102925 13 1 -0.001008096 0.000035176 0.000683813 14 6 -0.000232843 -0.000920065 0.000241481 15 1 0.000316769 0.001380838 -0.001153264 16 1 0.000053480 -0.000172996 0.000276430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380838 RMS 0.000457501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316863 RMS 0.000216291 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 17 18 19 20 21 22 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 --- -0.10851 0.00310 0.00669 0.01011 0.01668 Eigenvalues --- 0.01674 0.01874 0.02143 0.02314 0.02564 Eigenvalues --- 0.02783 0.03055 0.03731 0.04252 0.04802 Eigenvalues --- 0.05929 0.06712 0.06884 0.07371 0.08097 Eigenvalues --- 0.08346 0.09313 0.10222 0.11151 0.11985 Eigenvalues --- 0.12125 0.16364 0.17151 0.22275 0.23505 Eigenvalues --- 0.28512 0.30347 0.34785 0.35030 0.36019 Eigenvalues --- 0.37331 0.37544 0.40406 0.46376 0.74934 Eigenvalues --- 0.76564 0.85427 Eigenvectors required to have negative eigenvalues: R4 D44 R11 R14 R12 1 0.23923 0.23657 0.22584 0.21929 0.21401 A17 A21 A34 A29 D41 1 -0.21194 0.20811 0.20507 -0.20394 0.19532 RFO step: Lambda0=7.049378099D-08 Lambda=-4.94675159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627760 RMS(Int)= 0.00003698 Iteration 2 RMS(Cart)= 0.00003788 RMS(Int)= 0.00001214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00053 0.00000 0.00068 0.00068 2.61156 R2 2.08149 -0.00019 0.00000 -0.00227 -0.00226 2.07923 R3 2.07635 0.00010 0.00000 0.00007 0.00007 2.07641 R4 4.54282 0.00020 0.00000 -0.00665 -0.00664 4.53618 R5 2.64067 -0.00005 0.00000 0.00011 0.00010 2.64077 R6 2.08216 -0.00002 0.00000 0.00001 0.00001 2.08218 R7 2.61175 0.00002 0.00000 -0.00021 -0.00022 2.61154 R8 2.08220 0.00003 0.00000 0.00002 0.00002 2.08222 R9 2.07872 0.00037 0.00000 0.00216 0.00216 2.08088 R10 2.07714 -0.00009 0.00000 -0.00025 -0.00025 2.07689 R11 4.54764 -0.00054 0.00000 -0.00427 -0.00427 4.54337 R12 4.50069 -0.00042 0.00000 -0.02278 -0.02279 4.47790 R13 4.40526 -0.00023 0.00000 -0.03539 -0.03539 4.36987 R14 4.48261 0.00007 0.00000 -0.00677 -0.00677 4.47584 R15 2.07946 -0.00005 0.00000 -0.00030 -0.00030 2.07916 R16 2.07474 0.00106 0.00000 0.00396 0.00395 2.07869 R17 2.61383 -0.00006 0.00000 -0.00049 -0.00049 2.61334 R18 2.08276 -0.00132 0.00000 -0.00589 -0.00589 2.07688 R19 2.07910 -0.00003 0.00000 0.00013 0.00013 2.07923 A1 2.11422 -0.00010 0.00000 0.00220 0.00221 2.11644 A2 2.09545 0.00006 0.00000 -0.00021 -0.00022 2.09523 A3 1.55719 0.00002 0.00000 0.00771 0.00772 1.56491 A4 2.00348 -0.00001 0.00000 -0.00034 -0.00036 2.00312 A5 2.02787 0.00009 0.00000 -0.01304 -0.01304 2.01483 A6 1.47516 0.00005 0.00000 0.00060 0.00059 1.47575 A7 2.11346 0.00003 0.00000 0.00165 0.00165 2.11511 A8 2.08909 -0.00004 0.00000 -0.00088 -0.00087 2.08822 A9 2.06677 0.00001 0.00000 -0.00033 -0.00033 2.06644 A10 2.11564 -0.00006 0.00000 -0.00031 -0.00033 2.11531 A11 2.06608 0.00000 0.00000 0.00016 0.00016 2.06625 A12 2.08740 0.00007 0.00000 0.00063 0.00064 2.08804 A13 2.11814 0.00005 0.00000 -0.00154 -0.00154 2.11660 A14 2.09255 -0.00002 0.00000 0.00019 0.00019 2.09274 A15 1.56931 0.00014 0.00000 -0.00047 -0.00047 1.56885 A16 2.00218 -0.00002 0.00000 0.00003 0.00002 2.00220 A17 2.01719 -0.00033 0.00000 -0.00147 -0.00149 2.01570 A18 1.47261 0.00018 0.00000 0.00577 0.00577 1.47839 A19 1.09688 0.00015 0.00000 0.01154 0.01152 1.10840 A20 1.38609 0.00019 0.00000 0.01720 0.01722 1.40331 A21 1.10520 0.00000 0.00000 0.00021 0.00019 1.10540 A22 2.05874 -0.00013 0.00000 -0.00583 -0.00585 2.05288 A23 1.71823 0.00003 0.00000 0.00455 0.00455 1.72278 A24 2.01158 0.00005 0.00000 0.00217 0.00214 2.01372 A25 2.09570 -0.00013 0.00000 -0.00159 -0.00161 2.09410 A26 2.09327 0.00008 0.00000 0.00242 0.00244 2.09571 A27 1.07886 -0.00011 0.00000 0.00472 0.00467 1.08353 A28 1.72510 -0.00002 0.00000 -0.00334 -0.00336 1.72174 A29 2.05746 0.00010 0.00000 0.00417 0.00418 2.06164 A30 1.28167 0.00010 0.00000 0.00591 0.00592 1.28759 A31 2.09514 -0.00005 0.00000 -0.00101 -0.00101 2.09412 A32 2.09221 0.00015 0.00000 0.00151 0.00150 2.09372 A33 2.01347 -0.00016 0.00000 -0.00294 -0.00295 2.01052 A34 1.07746 0.00025 0.00000 -0.00088 -0.00090 1.07657 D1 0.61007 0.00003 0.00000 -0.00882 -0.00880 0.60127 D2 -2.71249 0.00001 0.00000 -0.00596 -0.00595 -2.71844 D3 -2.94522 -0.00011 0.00000 -0.00427 -0.00425 -2.94947 D4 0.01540 -0.00013 0.00000 -0.00140 -0.00140 0.01401 D5 -1.49292 -0.00005 0.00000 0.00095 0.00096 -1.49196 D6 1.46770 -0.00007 0.00000 0.00382 0.00381 1.47151 D7 -1.75218 0.00004 0.00000 0.00417 0.00420 -1.74798 D8 -2.14699 0.00006 0.00000 0.00684 0.00686 -2.14014 D9 1.78272 0.00015 0.00000 -0.00014 -0.00012 1.78260 D10 1.38791 0.00017 0.00000 0.00252 0.00253 1.39044 D11 0.10177 0.00006 0.00000 0.00607 0.00607 0.10785 D12 -0.29304 0.00008 0.00000 0.00874 0.00873 -0.28431 D13 1.95244 -0.00010 0.00000 -0.00989 -0.00989 1.94255 D14 -0.22436 -0.00002 0.00000 -0.01275 -0.01271 -0.23707 D15 -2.23107 -0.00004 0.00000 -0.01106 -0.01104 -2.24212 D16 0.00362 -0.00019 0.00000 0.00237 0.00237 0.00599 D17 2.96509 -0.00012 0.00000 0.00545 0.00544 2.97053 D18 -2.95926 -0.00016 0.00000 -0.00040 -0.00039 -2.95965 D19 0.00222 -0.00010 0.00000 0.00268 0.00268 0.00490 D20 -0.60952 0.00006 0.00000 -0.00152 -0.00152 -0.61104 D21 2.94691 0.00006 0.00000 0.00218 0.00218 2.94908 D22 1.49028 -0.00023 0.00000 -0.00420 -0.00421 1.48607 D23 2.71436 0.00001 0.00000 -0.00459 -0.00458 2.70977 D24 -0.01240 0.00000 0.00000 -0.00088 -0.00089 -0.01329 D25 -1.46903 -0.00029 0.00000 -0.00727 -0.00727 -1.47630 D26 1.75177 0.00005 0.00000 0.00189 0.00188 1.75365 D27 -1.78465 0.00006 0.00000 -0.00157 -0.00157 -1.78622 D28 -0.11301 0.00009 0.00000 0.00473 0.00473 -0.10829 D29 -1.93613 -0.00011 0.00000 -0.00757 -0.00755 -1.94369 D30 0.24879 -0.00008 0.00000 -0.01011 -0.01010 0.23869 D31 2.25155 -0.00006 0.00000 -0.00747 -0.00747 2.24408 D32 -0.22796 0.00000 0.00000 -0.01378 -0.01378 -0.24174 D33 2.05039 0.00004 0.00000 -0.01065 -0.01065 2.03973 D34 -2.03166 -0.00001 0.00000 -0.00824 -0.00823 -2.03989 D35 0.25400 -0.00003 0.00000 -0.00958 -0.00960 0.24440 D36 2.18047 -0.00017 0.00000 -0.01074 -0.01073 2.16974 D37 0.10472 0.00000 0.00000 0.00664 0.00665 0.11137 D38 1.57973 0.00006 0.00000 -0.00366 -0.00367 1.57606 D39 -1.98684 0.00002 0.00000 0.00323 0.00325 -1.98359 D40 -0.00419 0.00003 0.00000 0.00598 0.00599 0.00180 D41 -2.26521 -0.00005 0.00000 0.00401 0.00402 -2.26119 D42 1.32073 0.00014 0.00000 0.01097 0.01097 1.33170 D43 -1.33578 -0.00007 0.00000 0.01196 0.01197 -1.32381 D44 2.68638 -0.00015 0.00000 0.01000 0.01001 2.69639 D45 -0.01087 0.00004 0.00000 0.01695 0.01695 0.00609 D46 2.25130 -0.00007 0.00000 0.00376 0.00376 2.25506 D47 -0.00972 -0.00015 0.00000 0.00179 0.00180 -0.00792 D48 -2.70697 0.00004 0.00000 0.00875 0.00875 -2.69822 D49 -0.11679 -0.00001 0.00000 0.00403 0.00405 -0.11274 D50 1.98555 0.00002 0.00000 0.00215 0.00215 1.98771 D51 -1.58124 -0.00010 0.00000 -0.00344 -0.00342 -1.58466 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.023147 0.001800 NO RMS Displacement 0.006268 0.001200 NO Predicted change in Energy=-2.481686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456522 1.473486 -0.186489 2 6 0 -0.938758 0.178412 -0.176737 3 6 0 -0.071007 -0.916942 -0.182629 4 6 0 1.300068 -0.744002 -0.191338 5 1 0 0.463598 1.736103 -0.729658 6 1 0 -1.137395 2.315532 -0.000183 7 1 0 -2.010212 -0.002836 0.005434 8 1 0 -0.492551 -1.920155 -0.009520 9 1 0 1.767265 0.092506 -0.734038 10 1 0 1.961877 -1.603247 -0.013561 11 6 0 0.668120 1.433160 1.611584 12 1 0 1.054496 2.439742 1.392393 13 1 0 -0.257789 1.402407 2.204656 14 6 0 1.525335 0.347968 1.608197 15 1 0 1.285267 -0.543481 2.204489 16 1 0 2.594375 0.492847 1.391908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381978 0.000000 3 C 2.421319 1.397436 0.000000 4 C 2.828938 2.421446 1.381966 0.000000 5 H 1.100282 2.167655 2.761103 2.672151 0.000000 6 H 1.098790 2.153581 3.408718 3.916442 1.852310 7 H 2.151816 1.101840 2.152086 3.397940 3.111914 8 H 3.398443 2.151986 1.101863 2.151715 3.847212 9 H 2.674350 2.764150 2.168474 1.101155 2.097851 10 H 3.917250 3.408023 2.152258 1.099044 3.729463 11 C 2.121205 2.711926 3.047702 2.896536 2.369602 12 H 2.389497 3.398360 3.874891 3.564371 2.312437 13 H 2.400442 2.762773 3.333676 3.574182 3.040057 14 C 2.900939 3.047375 2.712077 2.116948 2.918864 15 H 3.580330 3.337313 2.770792 2.404250 3.805373 16 H 3.572250 3.878473 3.401608 2.389916 3.253757 6 7 8 9 10 6 H 0.000000 7 H 2.477230 0.000000 8 H 4.284501 2.445328 0.000000 9 H 3.730609 3.850357 3.111672 0.000000 10 H 4.996248 4.282426 2.474806 1.852711 0.000000 11 C 2.576093 3.437334 3.901264 2.916748 3.678950 12 H 2.599824 4.157196 4.833986 3.246424 4.375592 13 H 2.543387 3.143607 3.999638 3.801659 4.345269 14 C 3.680805 3.897692 3.439950 2.368514 2.574472 15 H 4.347853 3.998540 3.155583 3.044954 2.549638 16 H 4.380206 4.834277 4.161213 2.316038 2.601732 11 12 13 14 15 11 C 0.000000 12 H 1.100245 0.000000 13 H 1.099994 1.859551 0.000000 14 C 1.382922 2.154943 2.155722 0.000000 15 H 2.153954 3.100383 2.483446 1.099035 0.000000 16 H 2.154740 2.482263 3.102048 1.100281 1.856887 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 0.398721 1.411554 0.511975 2 6 0 1.261936 0.686547 -0.287456 3 6 0 1.249109 -0.710828 -0.284970 4 6 0 0.368092 -1.417218 0.511680 5 1 0 0.100827 1.048241 1.506904 6 1 0 0.295070 2.495898 0.367777 7 1 0 1.853901 1.203793 -1.059521 8 1 0 1.835297 -1.241454 -1.052382 9 1 0 0.077656 -1.049482 1.508153 10 1 0 0.247108 -2.500120 0.368210 11 6 0 -1.449694 0.704746 -0.251763 12 1 0 -1.985824 1.259229 0.532872 13 1 0 -1.286572 1.254951 -1.190194 14 6 0 -1.462576 -0.678115 -0.252423 15 1 0 -1.317140 -1.228305 -1.192646 16 1 0 -2.013849 -1.222871 0.528574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765978 3.8576144 2.4533279 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 142.1942418541 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000171 0.000674 0.001929 Ang= 0.23 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) = 0.111659989924 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 -0.000143677 -0.000315111 0.000413489 2 6 0.000126243 0.000190296 -0.000212871 3 6 -0.000228070 0.000102813 0.000132481 4 6 0.000273541 0.000018643 -0.000157042 5 1 0.000205215 0.000036274 -0.000205744 6 1 -0.000097589 -0.000007321 -0.000112827 7 1 -0.000001468 -0.000001393 -0.000044841 8 1 0.000014689 0.000020866 0.000116919 9 1 -0.000170537 -0.000101627 0.000216047 10 1 0.000041045 0.000069242 -0.000019816 11 6 -0.000377013 0.000036428 -0.000345261 12 1 -0.000029074 -0.000006444 0.000224461 13 1 0.000392850 0.000055642 0.000027766 14 6 0.000166332 0.000317832 -0.000015234 15 1 -0.000202330 -0.000454312 0.000066075 16 1 0.000029844 0.000038174 -0.000083601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454312 RMS 0.000185281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379610 RMS 0.000078285 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 17 18 19 20 21 22 23 24 25 26 27 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 --- -0.10924 0.00282 0.00803 0.01166 0.01659 Eigenvalues --- 0.01720 0.01852 0.02133 0.02311 0.02474 Eigenvalues --- 0.02740 0.03072 0.03686 0.04234 0.04785 Eigenvalues --- 0.05813 0.06736 0.06897 0.07365 0.08095 Eigenvalues --- 0.08400 0.09301 0.10250 0.11176 0.11995 Eigenvalues --- 0.12134 0.16375 0.17159 0.22795 0.23591 Eigenvalues --- 0.28586 0.30429 0.34805 0.35061 0.36020 Eigenvalues --- 0.37339 0.37547 0.40484 0.46399 0.74984 Eigenvalues --- 0.76600 0.85478 Eigenvectors required to have negative eigenvalues: R4 D44 R11 R14 R12 1 0.23891 0.23170 0.22822 0.21952 0.21339 A17 A21 A34 A29 D41 1 -0.21018 0.20764 0.20439 -0.20421 0.19347 RFO step: Lambda0=6.434740750D-08 Lambda=-8.50503785D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176585 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000301 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 2.61156 -0.00024 0.00000 -0.00005 -0.00005 2.61151 R2 2.07923 0.00021 0.00000 0.00088 0.00088 2.08011 R3 2.07641 0.00004 0.00000 0.00012 0.00012 2.07653 R4 4.53618 -0.00003 0.00000 0.00004 0.00004 4.53621 R5 2.64077 -0.00009 0.00000 -0.00007 -0.00007 2.64070 R6 2.08218 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R7 2.61154 0.00012 0.00000 0.00011 0.00011 2.61164 R8 2.08222 -0.00001 0.00000 -0.00007 -0.00007 2.08215 R9 2.08088 -0.00016 0.00000 -0.00104 -0.00104 2.07984 R10 2.07689 -0.00003 0.00000 -0.00011 -0.00011 2.07678 R11 4.54337 -0.00002 0.00000 0.00301 0.00301 4.54639 R12 4.47790 -0.00002 0.00000 -0.00448 -0.00448 4.47342 R13 4.36987 0.00007 0.00000 -0.00091 -0.00091 4.36896 R14 4.47584 -0.00013 0.00000 0.00042 0.00042 4.47626 R15 2.07916 -0.00007 0.00000 0.00007 0.00007 2.07923 R16 2.07869 -0.00025 0.00000 -0.00123 -0.00122 2.07746 R17 2.61334 0.00004 0.00000 0.00016 0.00016 2.61350 R18 2.07688 0.00038 0.00000 0.00241 0.00241 2.07929 R19 2.07923 0.00005 0.00000 -0.00014 -0.00014 2.07909 A1 2.11644 0.00002 0.00000 0.00065 0.00065 2.11708 A2 2.09523 -0.00006 0.00000 -0.00104 -0.00105 2.09419 A3 1.56491 0.00005 0.00000 0.00337 0.00337 1.56828 A4 2.00312 0.00002 0.00000 -0.00086 -0.00087 2.00226 A5 2.01483 -0.00008 0.00000 -0.00159 -0.00159 2.01323 A6 1.47575 0.00007 0.00000 0.00097 0.00097 1.47672 A7 2.11511 0.00004 0.00000 -0.00013 -0.00014 2.11497 A8 2.08822 -0.00002 0.00000 -0.00002 -0.00002 2.08820 A9 2.06644 -0.00002 0.00000 0.00004 0.00004 2.06648 A10 2.11531 -0.00001 0.00000 -0.00045 -0.00045 2.11486 A11 2.06625 0.00002 0.00000 0.00020 0.00020 2.06645 A12 2.08804 0.00000 0.00000 0.00012 0.00012 2.08816 A13 2.11660 -0.00005 0.00000 -0.00024 -0.00024 2.11636 A14 2.09274 0.00009 0.00000 0.00132 0.00132 2.09406 A15 1.56885 -0.00007 0.00000 -0.00279 -0.00279 1.56606 A16 2.00220 -0.00002 0.00000 0.00000 0.00000 2.00220 A17 2.01570 0.00011 0.00000 -0.00041 -0.00041 2.01529 A18 1.47839 -0.00004 0.00000 0.00107 0.00107 1.47946 A19 1.10840 -0.00003 0.00000 0.00016 0.00016 1.10857 A20 1.40331 -0.00006 0.00000 0.00149 0.00148 1.40480 A21 1.10540 0.00001 0.00000 0.00140 0.00140 1.10680 A22 2.05288 0.00014 0.00000 0.00238 0.00238 2.05526 A23 1.72278 -0.00006 0.00000 0.00110 0.00110 1.72388 A24 2.01372 -0.00007 0.00000 -0.00135 -0.00136 2.01237 A25 2.09410 0.00006 0.00000 -0.00063 -0.00064 2.09346 A26 2.09571 -0.00004 0.00000 -0.00030 -0.00031 2.09541 A27 1.08353 -0.00002 0.00000 -0.00176 -0.00176 1.08177 A28 1.72174 0.00002 0.00000 -0.00176 -0.00176 1.71998 A29 2.06164 -0.00009 0.00000 -0.00045 -0.00046 2.06118 A30 1.28759 -0.00001 0.00000 -0.00106 -0.00106 1.28653 A31 2.09412 0.00003 0.00000 -0.00009 -0.00009 2.09404 A32 2.09372 -0.00005 0.00000 0.00009 0.00008 2.09380 A33 2.01052 0.00005 0.00000 0.00159 0.00159 2.01211 A34 1.07657 -0.00003 0.00000 0.00031 0.00030 1.07687 D1 0.60127 0.00002 0.00000 0.00279 0.00279 0.60406 D2 -2.71844 0.00001 0.00000 0.00206 0.00206 -2.71639 D3 -2.94947 -0.00005 0.00000 -0.00101 -0.00101 -2.95048 D4 0.01401 -0.00006 0.00000 -0.00174 -0.00174 0.01226 D5 -1.49196 0.00007 0.00000 0.00215 0.00215 -1.48981 D6 1.47151 0.00006 0.00000 0.00142 0.00142 1.47293 D7 -1.74798 -0.00004 0.00000 -0.00213 -0.00213 -1.75011 D8 -2.14014 -0.00004 0.00000 -0.00140 -0.00140 -2.14154 D9 1.78260 0.00004 0.00000 0.00154 0.00154 1.78414 D10 1.39044 0.00004 0.00000 0.00227 0.00228 1.39272 D11 0.10785 -0.00002 0.00000 0.00163 0.00163 0.10948 D12 -0.28431 -0.00002 0.00000 0.00236 0.00236 -0.28195 D13 1.94255 0.00004 0.00000 -0.00162 -0.00162 1.94093 D14 -0.23707 0.00001 0.00000 -0.00379 -0.00379 -0.24086 D15 -2.24212 -0.00004 0.00000 -0.00311 -0.00311 -2.24522 D16 0.00599 -0.00006 0.00000 -0.00453 -0.00453 0.00146 D17 2.97053 -0.00004 0.00000 -0.00535 -0.00535 2.96519 D18 -2.95965 -0.00005 0.00000 -0.00380 -0.00380 -2.96345 D19 0.00490 -0.00003 0.00000 -0.00462 -0.00462 0.00028 D20 -0.61104 0.00006 0.00000 0.00478 0.00478 -0.60626 D21 2.94908 0.00003 0.00000 0.00178 0.00178 2.95086 D22 1.48607 0.00013 0.00000 0.00224 0.00224 1.48831 D23 2.70977 0.00004 0.00000 0.00561 0.00561 2.71538 D24 -0.01329 0.00001 0.00000 0.00260 0.00260 -0.01069 D25 -1.47630 0.00011 0.00000 0.00306 0.00307 -1.47324 D26 1.75365 -0.00006 0.00000 -0.00241 -0.00241 1.75124 D27 -1.78622 0.00000 0.00000 0.00075 0.00075 -1.78548 D28 -0.10829 -0.00001 0.00000 0.00184 0.00184 -0.10645 D29 -1.94369 0.00005 0.00000 -0.00221 -0.00221 -1.94590 D30 0.23869 -0.00002 0.00000 -0.00424 -0.00424 0.23445 D31 2.24408 -0.00005 0.00000 -0.00378 -0.00378 2.24030 D32 -0.24174 -0.00002 0.00000 -0.00436 -0.00437 -0.24611 D33 2.03973 -0.00003 0.00000 -0.00230 -0.00230 2.03743 D34 -2.03989 -0.00004 0.00000 -0.00246 -0.00246 -2.04235 D35 0.24440 -0.00005 0.00000 -0.00435 -0.00435 0.24005 D36 2.16974 0.00002 0.00000 -0.00298 -0.00298 2.16676 D37 0.11137 0.00002 0.00000 0.00214 0.00214 0.11352 D38 1.57606 0.00010 0.00000 0.00431 0.00430 1.58037 D39 -1.98359 0.00001 0.00000 -0.00153 -0.00153 -1.98512 D40 0.00180 -0.00005 0.00000 0.00010 0.00010 0.00190 D41 -2.26119 0.00003 0.00000 0.00230 0.00230 -2.25888 D42 1.33170 -0.00005 0.00000 -0.00210 -0.00210 1.32960 D43 -1.32381 -0.00007 0.00000 -0.00224 -0.00224 -1.32605 D44 2.69639 0.00001 0.00000 -0.00003 -0.00003 2.69636 D45 0.00609 -0.00007 0.00000 -0.00443 -0.00443 0.00166 D46 2.25506 0.00006 0.00000 0.00403 0.00403 2.25909 D47 -0.00792 0.00014 0.00000 0.00624 0.00624 -0.00168 D48 -2.69822 0.00006 0.00000 0.00184 0.00183 -2.69638 D49 -0.11274 0.00003 0.00000 0.00205 0.00205 -0.11069 D50 1.98771 -0.00001 0.00000 -0.00112 -0.00112 1.98659 D51 -1.58466 0.00005 0.00000 0.00273 0.00274 -1.58192 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-4.220545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456215 1.472683 -0.185222 2 6 0 -0.938641 0.177694 -0.177635 3 6 0 -0.070903 -0.917626 -0.182253 4 6 0 1.300137 -0.744057 -0.192845 5 1 0 0.464167 1.736891 -0.728119 6 1 0 -1.138521 2.314055 -0.000741 7 1 0 -2.010432 -0.003562 0.002480 8 1 0 -0.491902 -1.920456 -0.005866 9 1 0 1.765568 0.093783 -0.733888 10 1 0 1.963692 -1.602042 -0.015868 11 6 0 0.668225 1.433905 1.610758 12 1 0 1.056651 2.440077 1.393116 13 1 0 -0.255659 1.405538 2.205903 14 6 0 1.524590 0.347931 1.608813 15 1 0 1.281928 -0.544689 2.204655 16 1 0 2.593484 0.491374 1.391218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381951 0.000000 3 C 2.421168 1.397397 0.000000 4 C 2.828209 2.421153 1.382023 0.000000 5 H 1.100748 2.168409 2.762378 2.672165 0.000000 6 H 1.098854 2.152970 3.408301 3.916121 1.852243 7 H 2.151772 1.101831 2.152072 3.397992 3.112329 8 H 3.398063 2.152048 1.101826 2.151808 3.848623 9 H 2.671838 2.762101 2.167919 1.100604 2.096064 10 H 3.916448 3.408396 2.153064 1.098983 3.728854 11 C 2.119296 2.712644 3.048097 2.897554 2.367232 12 H 2.390766 3.401003 3.876510 3.565566 2.311956 13 H 2.400461 2.766825 3.336842 3.577045 3.039149 14 C 2.899521 3.047603 2.712038 2.118676 2.918040 15 H 3.578051 3.335876 2.768855 2.405844 3.804669 16 H 3.570545 3.877576 3.400007 2.389203 3.252213 6 7 8 9 10 6 H 0.000000 7 H 2.476204 0.000000 8 H 4.283599 2.445503 0.000000 9 H 3.728383 3.848362 3.111807 0.000000 10 H 4.995975 4.283589 2.476172 1.852195 0.000000 11 C 2.576029 3.439197 3.900142 2.915040 3.679827 12 H 2.603362 4.160797 4.834191 3.245274 4.375692 13 H 2.544431 3.149582 4.001246 3.801109 4.348255 14 C 3.680824 3.898748 3.437879 2.368736 2.575810 15 H 4.346811 3.997753 3.150494 3.045749 2.552160 16 H 4.380362 4.834211 4.157929 2.315081 2.599793 11 12 13 14 15 11 C 0.000000 12 H 1.100283 0.000000 13 H 1.099347 1.858238 0.000000 14 C 1.383006 2.154661 2.155072 0.000000 15 H 2.155036 3.101318 2.483457 1.100311 0.000000 16 H 2.154805 2.481794 3.101132 1.100207 1.858840 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 0.388230 1.413479 0.511100 2 6 0 1.257939 0.694691 -0.286860 3 6 0 1.253801 -0.702699 -0.285538 4 6 0 0.378586 -1.414714 0.512599 5 1 0 0.091713 1.049069 1.506554 6 1 0 0.279546 2.497461 0.367395 7 1 0 1.847971 1.216286 -1.057464 8 1 0 1.840952 -1.229205 -1.054995 9 1 0 0.084911 -1.046983 1.507515 10 1 0 0.263950 -2.498488 0.370983 11 6 0 -1.454465 0.695510 -0.250750 12 1 0 -1.996458 1.244607 0.533699 13 1 0 -1.298725 1.247598 -1.188570 14 6 0 -1.458005 -0.687489 -0.253473 15 1 0 -1.306409 -1.235839 -1.195289 16 1 0 -2.003964 -1.237168 0.527704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775964 3.8568040 2.4533851 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 142.1940438757 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000050 0.000020 -0.003384 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656375530 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.000050510 0.000030583 0.000123001 2 6 0.000102261 0.000030480 -0.000049181 3 6 0.000032500 0.000081168 0.000129692 4 6 0.000004497 -0.000152937 0.000175896 5 1 -0.000030934 -0.000089575 -0.000102021 6 1 -0.000043279 0.000023739 -0.000025978 7 1 -0.000003145 0.000003684 -0.000009603 8 1 -0.000000148 -0.000007993 -0.000011605 9 1 0.000003161 0.000113226 -0.000046274 10 1 -0.000034805 0.000022272 0.000003542 11 6 0.000053384 0.000034462 -0.000218257 12 1 -0.000033728 0.000006455 0.000060379 13 1 -0.000085543 -0.000026067 0.000175009 14 6 -0.000133627 -0.000345913 0.000130991 15 1 0.000086893 0.000299377 -0.000391352 16 1 0.000032004 -0.000022962 0.000055760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391352 RMS 0.000116863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348640 RMS 0.000051046 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 17 18 19 20 21 22 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 --- -0.10960 0.00339 0.00853 0.01049 0.01639 Eigenvalues --- 0.01706 0.01866 0.02104 0.02278 0.02383 Eigenvalues --- 0.02720 0.03084 0.03629 0.04175 0.04784 Eigenvalues --- 0.05710 0.06739 0.06889 0.07370 0.08081 Eigenvalues --- 0.08438 0.09269 0.10252 0.11150 0.11995 Eigenvalues --- 0.12136 0.16350 0.17171 0.23373 0.23706 Eigenvalues --- 0.28677 0.30525 0.34823 0.35093 0.36022 Eigenvalues --- 0.37341 0.37549 0.40582 0.46418 0.74988 Eigenvalues --- 0.76629 0.85528 Eigenvectors required to have negative eigenvalues: R4 D44 R11 R12 R14 1 0.23929 0.22771 0.22317 0.22224 0.21922 A17 A21 A29 A34 D46 1 -0.20836 0.20460 -0.20311 0.20305 -0.19378 RFO step: Lambda0=1.081433507D-07 Lambda=-1.56532100D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055157 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61151 -0.00008 0.00000 -0.00003 -0.00003 2.61147 R2 2.08011 -0.00001 0.00000 -0.00015 -0.00015 2.07997 R3 2.07653 0.00004 0.00000 0.00009 0.00009 2.07662 R4 4.53621 0.00002 0.00000 0.00035 0.00035 4.53656 R5 2.64070 -0.00004 0.00000 0.00012 0.00012 2.64081 R6 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R7 2.61164 -0.00007 0.00000 -0.00026 -0.00026 2.61138 R8 2.08215 0.00001 0.00000 0.00004 0.00004 2.08219 R9 2.07984 0.00007 0.00000 0.00072 0.00072 2.08056 R10 2.07678 -0.00004 0.00000 -0.00014 -0.00014 2.07664 R11 4.54639 -0.00023 0.00000 -0.00097 -0.00097 4.54542 R12 4.47342 -0.00002 0.00000 0.00149 0.00149 4.47491 R13 4.36896 0.00002 0.00000 0.00344 0.00344 4.37241 R14 4.47626 0.00001 0.00000 0.00051 0.00051 4.47678 R15 2.07923 -0.00001 0.00000 -0.00016 -0.00016 2.07908 R16 2.07746 0.00013 0.00000 0.00052 0.00052 2.07799 R17 2.61350 0.00005 0.00000 -0.00013 -0.00013 2.61337 R18 2.07929 -0.00035 0.00000 -0.00109 -0.00109 2.07820 R19 2.07909 0.00002 0.00000 -0.00002 -0.00002 2.07907 A1 2.11708 -0.00003 0.00000 -0.00041 -0.00041 2.11668 A2 2.09419 0.00001 0.00000 -0.00007 -0.00007 2.09411 A3 1.56828 -0.00005 0.00000 -0.00042 -0.00042 1.56786 A4 2.00226 0.00001 0.00000 -0.00003 -0.00003 2.00223 A5 2.01323 0.00007 0.00000 0.00148 0.00148 2.01471 A6 1.47672 0.00001 0.00000 0.00027 0.00027 1.47699 A7 2.11497 0.00003 0.00000 0.00006 0.00006 2.11503 A8 2.08820 -0.00002 0.00000 0.00000 0.00000 2.08820 A9 2.06648 -0.00001 0.00000 -0.00006 -0.00006 2.06642 A10 2.11486 0.00002 0.00000 0.00013 0.00013 2.11499 A11 2.06645 -0.00001 0.00000 -0.00012 -0.00012 2.06633 A12 2.08816 -0.00001 0.00000 0.00005 0.00005 2.08821 A13 2.11636 -0.00001 0.00000 -0.00019 -0.00019 2.11617 A14 2.09406 0.00000 0.00000 0.00007 0.00007 2.09413 A15 1.56606 -0.00003 0.00000 -0.00009 -0.00009 1.56596 A16 2.00220 0.00002 0.00000 0.00049 0.00049 2.00269 A17 2.01529 -0.00001 0.00000 -0.00098 -0.00098 2.01431 A18 1.47946 0.00002 0.00000 0.00020 0.00020 1.47965 A19 1.10857 -0.00004 0.00000 -0.00108 -0.00108 1.10748 A20 1.40480 -0.00006 0.00000 -0.00167 -0.00167 1.40312 A21 1.10680 -0.00006 0.00000 0.00072 0.00072 1.10752 A22 2.05526 0.00003 0.00000 0.00044 0.00044 2.05571 A23 1.72388 0.00000 0.00000 -0.00018 -0.00018 1.72371 A24 2.01237 -0.00003 0.00000 -0.00056 -0.00056 2.01180 A25 2.09346 0.00004 0.00000 0.00049 0.00049 2.09395 A26 2.09541 -0.00003 0.00000 -0.00038 -0.00038 2.09503 A27 1.08177 -0.00005 0.00000 -0.00060 -0.00060 1.08117 A28 1.71998 -0.00001 0.00000 0.00004 0.00004 1.72002 A29 2.06118 0.00004 0.00000 -0.00109 -0.00109 2.06009 A30 1.28653 0.00001 0.00000 0.00011 0.00011 1.28665 A31 2.09404 -0.00001 0.00000 0.00016 0.00016 2.09420 A32 2.09380 0.00002 0.00000 0.00057 0.00057 2.09437 A33 2.01211 -0.00002 0.00000 -0.00025 -0.00025 2.01186 A34 1.07687 0.00004 0.00000 0.00135 0.00135 1.07822 D1 0.60406 0.00002 0.00000 0.00114 0.00114 0.60520 D2 -2.71639 0.00001 0.00000 0.00112 0.00112 -2.71527 D3 -2.95048 0.00000 0.00000 -0.00030 -0.00030 -2.95077 D4 0.01226 -0.00001 0.00000 -0.00033 -0.00033 0.01194 D5 -1.48981 -0.00002 0.00000 -0.00022 -0.00022 -1.49003 D6 1.47293 -0.00003 0.00000 -0.00025 -0.00025 1.47268 D7 -1.75011 0.00002 0.00000 -0.00075 -0.00075 -1.75087 D8 -2.14154 0.00001 0.00000 -0.00104 -0.00104 -2.14258 D9 1.78414 0.00004 0.00000 0.00062 0.00062 1.78477 D10 1.39272 0.00003 0.00000 0.00033 0.00034 1.39305 D11 0.10948 -0.00001 0.00000 -0.00045 -0.00045 0.10902 D12 -0.28195 -0.00002 0.00000 -0.00074 -0.00074 -0.28269 D13 1.94093 -0.00001 0.00000 0.00082 0.00082 1.94175 D14 -0.24086 0.00003 0.00000 0.00104 0.00104 -0.23981 D15 -2.24522 0.00000 0.00000 0.00077 0.00077 -2.24445 D16 0.00146 -0.00004 0.00000 -0.00041 -0.00041 0.00105 D17 2.96519 -0.00002 0.00000 0.00001 0.00001 2.96519 D18 -2.96345 -0.00003 0.00000 -0.00038 -0.00038 -2.96383 D19 0.00028 -0.00001 0.00000 0.00003 0.00003 0.00031 D20 -0.60626 0.00003 0.00000 0.00109 0.00109 -0.60517 D21 2.95086 0.00000 0.00000 -0.00007 -0.00007 2.95079 D22 1.48831 -0.00001 0.00000 -0.00024 -0.00024 1.48807 D23 2.71538 0.00001 0.00000 0.00069 0.00069 2.71607 D24 -0.01069 -0.00003 0.00000 -0.00047 -0.00047 -0.01116 D25 -1.47324 -0.00003 0.00000 -0.00064 -0.00064 -1.47388 D26 1.75124 -0.00003 0.00000 -0.00095 -0.00095 1.75029 D27 -1.78548 0.00000 0.00000 0.00006 0.00006 -1.78541 D28 -0.10645 0.00002 0.00000 0.00006 0.00006 -0.10639 D29 -1.94590 0.00001 0.00000 0.00052 0.00052 -1.94538 D30 0.23445 -0.00001 0.00000 -0.00007 -0.00007 0.23438 D31 2.24030 0.00001 0.00000 0.00046 0.00046 2.24076 D32 -0.24611 0.00003 0.00000 0.00119 0.00119 -0.24492 D33 2.03743 0.00001 0.00000 0.00084 0.00084 2.03827 D34 -2.04235 -0.00001 0.00000 0.00039 0.00039 -2.04197 D35 0.24005 -0.00001 0.00000 -0.00009 -0.00009 0.23996 D36 2.16676 -0.00003 0.00000 -0.00020 -0.00020 2.16656 D37 0.11352 -0.00001 0.00000 -0.00058 -0.00058 0.11293 D38 1.58037 0.00001 0.00000 0.00060 0.00060 1.58096 D39 -1.98512 -0.00001 0.00000 -0.00039 -0.00039 -1.98551 D40 0.00190 0.00002 0.00000 -0.00036 -0.00036 0.00154 D41 -2.25888 -0.00001 0.00000 0.00096 0.00096 -2.25792 D42 1.32960 0.00003 0.00000 -0.00020 -0.00020 1.32940 D43 -1.32605 0.00000 0.00000 -0.00148 -0.00148 -1.32753 D44 2.69636 -0.00004 0.00000 -0.00016 -0.00016 2.69619 D45 0.00166 0.00000 0.00000 -0.00132 -0.00132 0.00033 D46 2.25909 0.00004 0.00000 -0.00018 -0.00018 2.25892 D47 -0.00168 0.00001 0.00000 0.00114 0.00114 -0.00054 D48 -2.69638 0.00005 0.00000 -0.00002 -0.00002 -2.69640 D49 -0.11069 0.00000 0.00000 0.00002 0.00002 -0.11067 D50 1.98659 0.00001 0.00000 -0.00084 -0.00084 1.98575 D51 -1.58192 -0.00002 0.00000 0.00047 0.00047 -1.58146 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-7.284431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455700 1.472716 -0.185110 2 6 0 -0.938375 0.177840 -0.177503 3 6 0 -0.070881 -0.917753 -0.182087 4 6 0 1.300085 -0.744733 -0.193143 5 1 0 0.464141 1.736496 -0.728974 6 1 0 -1.137985 2.314230 -0.000918 7 1 0 -2.010206 -0.003202 0.002628 8 1 0 -0.492269 -1.920436 -0.005675 9 1 0 1.765578 0.093713 -0.733966 10 1 0 1.963379 -1.602812 -0.016087 11 6 0 0.667947 1.433954 1.610779 12 1 0 1.055548 2.440592 1.394244 13 1 0 -0.256029 1.404817 2.206252 14 6 0 1.524826 0.348474 1.608966 15 1 0 1.282392 -0.544205 2.203749 16 1 0 2.593717 0.491809 1.391352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381933 0.000000 3 C 2.421247 1.397458 0.000000 4 C 2.828414 2.421174 1.381884 0.000000 5 H 1.100670 2.168082 2.762313 2.672530 0.000000 6 H 1.098902 2.152950 3.408408 3.916426 1.852201 7 H 2.151760 1.101838 2.152093 3.397973 3.111943 8 H 3.398090 2.152044 1.101845 2.151733 3.848511 9 H 2.671510 2.761899 2.167998 1.100983 2.095829 10 H 3.916552 3.408364 2.152922 1.098912 3.729195 11 C 2.118798 2.712203 3.048074 2.898346 2.368019 12 H 2.390609 3.400906 3.877130 3.567337 2.313777 13 H 2.400644 2.766470 3.336581 3.577591 3.040429 14 C 2.899157 3.047614 2.712468 2.119720 2.918496 15 H 3.577091 3.335193 2.768229 2.405331 3.804208 16 H 3.570203 3.877570 3.400390 2.390219 3.252709 6 7 8 9 10 6 H 0.000000 7 H 2.476141 0.000000 8 H 4.283616 2.445401 0.000000 9 H 3.728101 3.848182 3.112085 0.000000 10 H 4.996189 4.283512 2.476126 1.852747 0.000000 11 C 2.575626 3.438615 3.900122 2.915282 3.680595 12 H 2.602697 4.160237 4.834674 3.246731 4.377476 13 H 2.544893 3.148906 4.000717 3.801417 4.348608 14 C 3.680556 3.898776 3.438560 2.369008 2.576944 15 H 4.346198 3.997351 3.150395 3.044762 2.551874 16 H 4.380095 4.834221 4.158596 2.315443 2.601086 11 12 13 14 15 11 C 0.000000 12 H 1.100201 0.000000 13 H 1.099622 1.858070 0.000000 14 C 1.382936 2.154828 2.155008 0.000000 15 H 2.154592 3.100930 2.483029 1.099735 0.000000 16 H 2.155080 2.482684 3.101402 1.100194 1.858195 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 0.383099 1.414530 0.511330 2 6 0 1.255295 0.698999 -0.286811 3 6 0 1.256177 -0.698458 -0.285822 4 6 0 0.384053 -1.413884 0.512407 5 1 0 0.089046 1.049059 1.507041 6 1 0 0.270820 2.498239 0.367968 7 1 0 1.843411 1.222838 -1.057368 8 1 0 1.845224 -1.222562 -1.055499 9 1 0 0.088717 -1.046770 1.507479 10 1 0 0.273255 -2.497949 0.370511 11 6 0 -1.456657 0.690808 -0.250791 12 1 0 -2.000954 1.238892 0.532654 13 1 0 -1.302670 1.242925 -1.189207 14 6 0 -1.456087 -0.692125 -0.253204 15 1 0 -1.302068 -1.240099 -1.194172 16 1 0 -2.000056 -1.243787 0.527945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772382 3.8566428 2.4532329 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 142.1923912805 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000051 -0.000042 -0.001706 Ang= -0.20 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) = 0.111655525229 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000064760 0.000017082 0.000033293 2 6 0.000074847 0.000015200 -0.000028149 3 6 -0.000010833 0.000066986 0.000099153 4 6 0.000088798 0.000069666 0.000018086 5 1 0.000056852 -0.000052270 -0.000057184 6 1 -0.000022213 0.000007722 -0.000011923 7 1 0.000002829 0.000001841 0.000004594 8 1 0.000003744 -0.000001302 -0.000002775 9 1 -0.000073506 -0.000104658 0.000086134 10 1 0.000003933 0.000028738 -0.000000154 11 6 -0.000045547 0.000021031 -0.000021075 12 1 0.000010722 0.000031711 0.000002072 13 1 0.000023545 -0.000035735 0.000061226 14 6 -0.000060219 -0.000076698 -0.000034140 15 1 -0.000004795 -0.000004312 -0.000162421 16 1 0.000016602 0.000014999 0.000013264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162421 RMS 0.000050366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129707 RMS 0.000026417 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 17 18 19 20 21 22 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 --- -0.10800 0.00201 0.00677 0.01102 0.01608 Eigenvalues --- 0.01678 0.01843 0.01935 0.02187 0.02344 Eigenvalues --- 0.02699 0.03081 0.03538 0.03971 0.04902 Eigenvalues --- 0.05643 0.06749 0.06921 0.07366 0.08126 Eigenvalues --- 0.08462 0.09115 0.10147 0.11101 0.11997 Eigenvalues --- 0.12142 0.16238 0.17162 0.23578 0.24107 Eigenvalues --- 0.28777 0.30557 0.34816 0.35072 0.36007 Eigenvalues --- 0.37341 0.37548 0.40435 0.46423 0.74988 Eigenvalues --- 0.76594 0.85483 Eigenvectors required to have negative eigenvalues: R4 R11 D44 R14 R12 1 0.24045 0.23273 0.22882 0.21764 0.21412 A17 D46 A21 A29 A34 1 -0.19785 -0.19577 0.19393 -0.18803 0.18771 RFO step: Lambda0=5.311827415D-08 Lambda=-1.83744249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242747 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00006 0.00000 0.00001 0.00001 2.61148 R2 2.07997 0.00004 0.00000 0.00038 0.00038 2.08034 R3 2.07662 0.00002 0.00000 -0.00004 -0.00004 2.07658 R4 4.53656 0.00001 0.00000 0.00050 0.00050 4.53706 R5 2.64081 -0.00004 0.00000 0.00001 0.00001 2.64082 R6 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R7 2.61138 -0.00002 0.00000 -0.00013 -0.00013 2.61126 R8 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.08056 -0.00013 0.00000 -0.00119 -0.00119 2.07937 R10 2.07664 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R11 4.54542 -0.00012 0.00000 -0.00487 -0.00487 4.54054 R12 4.47491 0.00000 0.00000 0.00531 0.00531 4.48022 R13 4.37241 0.00001 0.00000 0.01124 0.01124 4.38365 R14 4.47678 -0.00005 0.00000 -0.00054 -0.00053 4.47624 R15 2.07908 0.00003 0.00000 0.00022 0.00022 2.07930 R16 2.07799 0.00000 0.00000 -0.00024 -0.00024 2.07775 R17 2.61337 0.00002 0.00000 -0.00003 -0.00003 2.61334 R18 2.07820 -0.00005 0.00000 0.00040 0.00040 2.07860 R19 2.07907 0.00002 0.00000 -0.00012 -0.00012 2.07895 A1 2.11668 -0.00002 0.00000 -0.00104 -0.00104 2.11564 A2 2.09411 0.00001 0.00000 0.00004 0.00004 2.09415 A3 1.56786 -0.00003 0.00000 -0.00344 -0.00344 1.56442 A4 2.00223 0.00002 0.00000 0.00021 0.00020 2.00243 A5 2.01471 0.00002 0.00000 0.00403 0.00403 2.01874 A6 1.47699 0.00001 0.00000 0.00175 0.00175 1.47874 A7 2.11503 0.00001 0.00000 -0.00001 -0.00001 2.11503 A8 2.08820 -0.00001 0.00000 0.00002 0.00003 2.08822 A9 2.06642 0.00000 0.00000 -0.00009 -0.00009 2.06633 A10 2.11499 0.00001 0.00000 0.00005 0.00005 2.11503 A11 2.06633 0.00000 0.00000 0.00021 0.00021 2.06654 A12 2.08821 -0.00001 0.00000 -0.00005 -0.00005 2.08816 A13 2.11617 0.00000 0.00000 0.00050 0.00050 2.11667 A14 2.09413 0.00002 0.00000 0.00066 0.00066 2.09478 A15 1.56596 -0.00005 0.00000 -0.00008 -0.00008 1.56588 A16 2.00269 -0.00001 0.00000 -0.00035 -0.00035 2.00234 A17 2.01431 0.00005 0.00000 -0.00091 -0.00091 2.01340 A18 1.47965 -0.00001 0.00000 -0.00097 -0.00097 1.47868 A19 1.10748 -0.00002 0.00000 -0.00303 -0.00304 1.10445 A20 1.40312 -0.00002 0.00000 -0.00504 -0.00504 1.39808 A21 1.10752 -0.00003 0.00000 0.00154 0.00154 1.10906 A22 2.05571 0.00004 0.00000 0.00129 0.00129 2.05699 A23 1.72371 -0.00002 0.00000 -0.00274 -0.00274 1.72096 A24 2.01180 0.00001 0.00000 0.00027 0.00027 2.01207 A25 2.09395 0.00001 0.00000 -0.00038 -0.00038 2.09357 A26 2.09503 -0.00002 0.00000 -0.00039 -0.00039 2.09464 A27 1.08117 -0.00003 0.00000 -0.00098 -0.00099 1.08019 A28 1.72002 0.00002 0.00000 0.00231 0.00231 1.72233 A29 2.06009 -0.00002 0.00000 -0.00460 -0.00460 2.05549 A30 1.28665 0.00000 0.00000 -0.00032 -0.00032 1.28632 A31 2.09420 0.00001 0.00000 0.00019 0.00019 2.09439 A32 2.09437 -0.00002 0.00000 0.00009 0.00009 2.09446 A33 2.01186 0.00001 0.00000 0.00084 0.00084 2.01270 A34 1.07822 0.00000 0.00000 0.00339 0.00339 1.08161 D1 0.60520 -0.00001 0.00000 0.00135 0.00135 0.60655 D2 -2.71527 -0.00001 0.00000 0.00085 0.00085 -2.71442 D3 -2.95077 0.00000 0.00000 -0.00082 -0.00082 -2.95159 D4 0.01194 0.00000 0.00000 -0.00132 -0.00132 0.01061 D5 -1.49003 0.00000 0.00000 -0.00080 -0.00080 -1.49083 D6 1.47268 -0.00001 0.00000 -0.00130 -0.00130 1.47138 D7 -1.75087 0.00003 0.00000 -0.00055 -0.00055 -1.75142 D8 -2.14258 0.00002 0.00000 -0.00169 -0.00169 -2.14426 D9 1.78477 0.00002 0.00000 0.00153 0.00153 1.78630 D10 1.39305 0.00001 0.00000 0.00039 0.00040 1.39345 D11 0.10902 -0.00001 0.00000 -0.00279 -0.00279 0.10624 D12 -0.28269 -0.00002 0.00000 -0.00392 -0.00392 -0.28661 D13 1.94175 -0.00001 0.00000 0.00428 0.00428 1.94603 D14 -0.23981 0.00002 0.00000 0.00615 0.00615 -0.23366 D15 -2.24445 0.00000 0.00000 0.00460 0.00460 -2.23985 D16 0.00105 -0.00002 0.00000 -0.00118 -0.00118 -0.00013 D17 2.96519 0.00000 0.00000 0.00014 0.00014 2.96533 D18 -2.96383 -0.00002 0.00000 -0.00070 -0.00070 -2.96453 D19 0.00031 0.00000 0.00000 0.00063 0.00063 0.00094 D20 -0.60517 0.00001 0.00000 0.00217 0.00217 -0.60300 D21 2.95079 0.00000 0.00000 -0.00004 -0.00004 2.95074 D22 1.48807 0.00004 0.00000 0.00118 0.00117 1.48925 D23 2.71607 -0.00001 0.00000 0.00080 0.00080 2.71686 D24 -0.01116 -0.00002 0.00000 -0.00141 -0.00141 -0.01257 D25 -1.47388 0.00002 0.00000 -0.00019 -0.00020 -1.47407 D26 1.75029 -0.00003 0.00000 -0.00193 -0.00194 1.74835 D27 -1.78541 -0.00001 0.00000 0.00038 0.00038 -1.78503 D28 -0.10639 0.00000 0.00000 -0.00146 -0.00146 -0.10785 D29 -1.94538 0.00002 0.00000 0.00270 0.00270 -1.94267 D30 0.23438 0.00000 0.00000 0.00294 0.00294 0.23732 D31 2.24076 -0.00001 0.00000 0.00197 0.00198 2.24274 D32 -0.24492 0.00002 0.00000 0.00661 0.00661 -0.23830 D33 2.03827 0.00000 0.00000 0.00468 0.00468 2.04296 D34 -2.04197 -0.00003 0.00000 0.00339 0.00339 -2.03858 D35 0.23996 -0.00001 0.00000 0.00254 0.00254 0.24250 D36 2.16656 0.00000 0.00000 0.00387 0.00387 2.17044 D37 0.11293 -0.00001 0.00000 -0.00311 -0.00310 0.10983 D38 1.58096 0.00001 0.00000 0.00139 0.00139 1.58236 D39 -1.98551 0.00001 0.00000 0.00009 0.00010 -1.98541 D40 0.00154 -0.00001 0.00000 -0.00303 -0.00303 -0.00149 D41 -2.25792 0.00000 0.00000 0.00096 0.00096 -2.25696 D42 1.32940 0.00001 0.00000 -0.00212 -0.00212 1.32729 D43 -1.32753 0.00000 0.00000 -0.00516 -0.00516 -1.33269 D44 2.69619 0.00001 0.00000 -0.00117 -0.00117 2.69502 D45 0.00033 0.00001 0.00000 -0.00425 -0.00425 -0.00391 D46 2.25892 0.00001 0.00000 -0.00396 -0.00396 2.25496 D47 -0.00054 0.00002 0.00000 0.00003 0.00003 -0.00051 D48 -2.69640 0.00002 0.00000 -0.00304 -0.00304 -2.69945 D49 -0.11067 0.00001 0.00000 -0.00109 -0.00109 -0.11177 D50 1.98575 0.00003 0.00000 -0.00194 -0.00194 1.98381 D51 -1.58146 0.00001 0.00000 0.00082 0.00083 -1.58063 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009276 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-8.926521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453792 1.473201 -0.185622 2 6 0 -0.937758 0.178809 -0.176912 3 6 0 -0.071347 -0.917648 -0.180776 4 6 0 1.299716 -0.746070 -0.193599 5 1 0 0.465810 1.734846 -0.731323 6 1 0 -1.135302 2.315602 -0.002753 7 1 0 -2.009646 -0.001076 0.004015 8 1 0 -0.493507 -1.919877 -0.003659 9 1 0 1.765587 0.091569 -0.734065 10 1 0 1.962876 -1.604103 -0.015999 11 6 0 0.665876 1.433293 1.611723 12 1 0 1.051667 2.441572 1.399038 13 1 0 -0.258447 1.399908 2.206202 14 6 0 1.525616 0.350104 1.608248 15 1 0 1.285030 -0.544903 2.200673 16 1 0 2.593789 0.496272 1.389315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.421249 1.397463 0.000000 4 C 2.828430 2.421151 1.381817 0.000000 5 H 1.100870 2.167632 2.761769 2.671983 0.000000 6 H 1.098880 2.152960 3.408460 3.916577 1.852472 7 H 2.151776 1.101834 2.152035 3.397933 3.111596 8 H 3.398186 2.152176 1.101840 2.151639 3.847959 9 H 2.671205 2.761540 2.167712 1.100354 2.095182 10 H 3.916485 3.408570 2.153238 1.098882 3.728468 11 C 2.117947 2.710090 3.046879 2.900097 2.370828 12 H 2.390669 3.400225 3.878316 3.571986 2.319725 13 H 2.400907 2.762567 3.332227 3.576610 3.043975 14 C 2.897822 3.047023 2.712580 2.121151 2.917926 15 H 3.576402 3.334285 2.765863 2.402753 3.803285 16 H 3.566870 3.876296 3.401074 2.392416 3.249533 6 7 8 9 10 6 H 0.000000 7 H 2.476190 0.000000 8 H 4.283829 2.445514 0.000000 9 H 3.727774 3.847822 3.111738 0.000000 10 H 4.996296 4.283810 2.476627 1.851984 0.000000 11 C 2.574732 3.435194 3.898381 2.917586 3.682046 12 H 2.600715 4.157434 4.835014 3.253049 4.381794 13 H 2.546930 3.143101 3.994961 3.801794 4.347015 14 C 3.679537 3.898073 3.439174 2.368726 2.578430 15 H 4.346905 3.996993 3.148465 3.041171 2.548532 16 H 4.376521 4.833014 4.160475 2.314832 2.604714 11 12 13 14 15 11 C 0.000000 12 H 1.100317 0.000000 13 H 1.099497 1.858219 0.000000 14 C 1.382918 2.154678 2.154650 0.000000 15 H 2.154872 3.100986 2.482870 1.099948 0.000000 16 H 2.155069 2.482424 3.101469 1.100132 1.858816 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 0.373371 1.415991 0.513029 2 6 0 1.249788 0.707252 -0.286553 3 6 0 1.260059 -0.690173 -0.287161 4 6 0 0.394347 -1.412361 0.511841 5 1 0 0.084087 1.047059 1.509081 6 1 0 0.254249 2.499194 0.371539 7 1 0 1.833471 1.235812 -1.057252 8 1 0 1.852103 -1.209631 -1.057680 9 1 0 0.096703 -1.048084 1.506572 10 1 0 0.290090 -2.496973 0.369397 11 6 0 -1.459975 0.682305 -0.252638 12 1 0 -2.009949 1.229266 0.527785 13 1 0 -1.306729 1.232374 -1.192229 14 6 0 -1.452267 -0.700591 -0.251496 15 1 0 -1.293282 -1.250459 -1.190780 16 1 0 -1.992681 -1.253095 0.531436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761792 3.8579189 2.4541173 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 142.1973705066 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000139 -0.000065 -0.003170 Ang= -0.36 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) = 0.111655750428 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000040849 -0.000005021 -0.000159181 2 6 -0.000028186 -0.000000642 0.000013287 3 6 0.000117534 -0.000020914 -0.000052627 4 6 -0.000087414 -0.000154691 0.000173836 5 1 0.000021974 -0.000007276 0.000163923 6 1 -0.000013689 0.000023833 0.000008253 7 1 -0.000003192 0.000001537 0.000006958 8 1 -0.000008308 0.000010115 0.000029233 9 1 0.000074755 0.000203080 -0.000141916 10 1 -0.000036777 -0.000018045 0.000012371 11 6 0.000226076 0.000038458 -0.000056608 12 1 -0.000065176 -0.000025377 -0.000050553 13 1 -0.000060950 0.000002660 0.000102320 14 6 -0.000196096 -0.000193736 0.000062729 15 1 0.000092743 0.000171791 -0.000142350 16 1 0.000007557 -0.000025773 0.000030325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226076 RMS 0.000093798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186900 RMS 0.000036038 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 17 18 19 20 21 22 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 --- -0.10733 0.00310 0.00848 0.01087 0.01438 Eigenvalues --- 0.01627 0.01733 0.01888 0.02174 0.02349 Eigenvalues --- 0.02676 0.03083 0.03466 0.03879 0.04894 Eigenvalues --- 0.05595 0.06752 0.06922 0.07365 0.08109 Eigenvalues --- 0.08401 0.09000 0.10124 0.11107 0.12001 Eigenvalues --- 0.12143 0.16124 0.17158 0.23624 0.24380 Eigenvalues --- 0.28848 0.30585 0.34808 0.35053 0.35994 Eigenvalues --- 0.37343 0.37549 0.40320 0.46428 0.74988 Eigenvalues --- 0.76565 0.85423 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R14 D44 1 0.25313 0.24855 0.23261 0.22872 0.21943 A17 A21 D46 A34 A29 1 -0.19860 0.19389 -0.18733 0.18351 -0.18239 RFO step: Lambda0=1.369456146D-08 Lambda=-1.83829042D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098310 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00000 0.00000 -0.00021 -0.00021 2.61127 R2 2.08034 -0.00001 0.00000 -0.00019 -0.00019 2.08015 R3 2.07658 0.00003 0.00000 0.00001 0.00001 2.07660 R4 4.53706 0.00006 0.00000 0.00062 0.00062 4.53768 R5 2.64082 0.00003 0.00000 0.00006 0.00006 2.64088 R6 2.08216 0.00000 0.00000 0.00002 0.00002 2.08219 R7 2.61126 -0.00007 0.00000 0.00007 0.00007 2.61133 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08217 R9 2.07937 0.00019 0.00000 0.00084 0.00084 2.08020 R10 2.07659 -0.00001 0.00000 0.00000 0.00000 2.07659 R11 4.54054 -0.00009 0.00000 -0.00013 -0.00013 4.54041 R12 4.48022 -0.00004 0.00000 -0.00396 -0.00397 4.47625 R13 4.38365 -0.00004 0.00000 -0.00729 -0.00729 4.37636 R14 4.47624 0.00005 0.00000 0.00004 0.00005 4.47629 R15 2.07930 -0.00003 0.00000 -0.00012 -0.00012 2.07918 R16 2.07775 0.00009 0.00000 0.00015 0.00015 2.07790 R17 2.61334 -0.00003 0.00000 0.00001 0.00001 2.61335 R18 2.07860 -0.00018 0.00000 -0.00069 -0.00069 2.07791 R19 2.07895 0.00000 0.00000 0.00011 0.00011 2.07906 A1 2.11564 0.00000 0.00000 0.00049 0.00049 2.11613 A2 2.09415 0.00000 0.00000 0.00010 0.00010 2.09426 A3 1.56442 0.00000 0.00000 0.00117 0.00117 1.56558 A4 2.00243 0.00000 0.00000 0.00014 0.00014 2.00257 A5 2.01874 -0.00003 0.00000 -0.00301 -0.00301 2.01573 A6 1.47874 0.00001 0.00000 -0.00006 -0.00006 1.47868 A7 2.11503 -0.00002 0.00000 0.00005 0.00005 2.11508 A8 2.08822 0.00001 0.00000 -0.00003 -0.00003 2.08819 A9 2.06633 0.00001 0.00000 0.00004 0.00004 2.06637 A10 2.11503 0.00001 0.00000 -0.00007 -0.00007 2.11496 A11 2.06654 -0.00002 0.00000 -0.00021 -0.00021 2.06633 A12 2.08816 0.00001 0.00000 0.00012 0.00012 2.08828 A13 2.11667 0.00000 0.00000 -0.00049 -0.00049 2.11618 A14 2.09478 -0.00003 0.00000 -0.00040 -0.00040 2.09439 A15 1.56588 0.00002 0.00000 0.00047 0.00047 1.56635 A16 2.00234 0.00003 0.00000 0.00036 0.00036 2.00271 A17 2.01340 -0.00003 0.00000 0.00090 0.00090 2.01430 A18 1.47868 0.00000 0.00000 -0.00014 -0.00014 1.47854 A19 1.10445 0.00004 0.00000 0.00241 0.00241 1.10685 A20 1.39808 0.00002 0.00000 0.00294 0.00294 1.40102 A21 1.10906 -0.00004 0.00000 -0.00119 -0.00119 1.10787 A22 2.05699 -0.00001 0.00000 -0.00025 -0.00025 2.05674 A23 1.72096 0.00000 0.00000 0.00095 0.00095 1.72192 A24 2.01207 -0.00004 0.00000 -0.00027 -0.00027 2.01180 A25 2.09357 0.00006 0.00000 0.00071 0.00071 2.09428 A26 2.09464 -0.00001 0.00000 0.00000 0.00001 2.09465 A27 1.08019 0.00000 0.00000 0.00045 0.00045 1.08064 A28 1.72233 -0.00002 0.00000 -0.00099 -0.00099 1.72134 A29 2.05549 0.00005 0.00000 0.00158 0.00158 2.05707 A30 1.28632 -0.00001 0.00000 0.00064 0.00064 1.28696 A31 2.09439 0.00001 0.00000 0.00021 0.00020 2.09459 A32 2.09446 0.00001 0.00000 -0.00018 -0.00018 2.09428 A33 2.01270 -0.00003 0.00000 -0.00058 -0.00058 2.01212 A34 1.08161 0.00002 0.00000 -0.00111 -0.00111 1.08050 D1 0.60655 -0.00002 0.00000 -0.00154 -0.00154 0.60501 D2 -2.71442 -0.00003 0.00000 -0.00112 -0.00112 -2.71554 D3 -2.95159 0.00000 0.00000 0.00055 0.00055 -2.95105 D4 0.01061 0.00000 0.00000 0.00097 0.00097 0.01158 D5 -1.49083 0.00001 0.00000 0.00115 0.00115 -1.48968 D6 1.47138 0.00000 0.00000 0.00157 0.00157 1.47295 D7 -1.75142 0.00002 0.00000 0.00121 0.00121 -1.75020 D8 -2.14426 0.00001 0.00000 0.00127 0.00127 -2.14299 D9 1.78630 0.00000 0.00000 -0.00076 -0.00076 1.78554 D10 1.39345 -0.00001 0.00000 -0.00070 -0.00070 1.39275 D11 0.10624 0.00000 0.00000 0.00079 0.00079 0.10703 D12 -0.28661 -0.00001 0.00000 0.00085 0.00085 -0.28576 D13 1.94603 0.00000 0.00000 -0.00151 -0.00151 1.94452 D14 -0.23366 0.00000 0.00000 -0.00177 -0.00177 -0.23543 D15 -2.23985 0.00000 0.00000 -0.00153 -0.00153 -2.24138 D16 -0.00013 -0.00001 0.00000 -0.00004 -0.00004 -0.00018 D17 2.96533 -0.00002 0.00000 -0.00111 -0.00111 2.96422 D18 -2.96453 0.00000 0.00000 -0.00045 -0.00045 -2.96498 D19 0.00094 -0.00001 0.00000 -0.00152 -0.00152 -0.00058 D20 -0.60300 0.00001 0.00000 -0.00105 -0.00105 -0.60405 D21 2.95074 0.00000 0.00000 0.00035 0.00035 2.95109 D22 1.48925 -0.00002 0.00000 0.00021 0.00021 1.48946 D23 2.71686 0.00002 0.00000 0.00006 0.00006 2.71693 D24 -0.01257 0.00001 0.00000 0.00146 0.00146 -0.01111 D25 -1.47407 -0.00001 0.00000 0.00132 0.00132 -1.47275 D26 1.74835 0.00002 0.00000 0.00142 0.00142 1.74977 D27 -1.78503 0.00001 0.00000 -0.00006 -0.00007 -1.78510 D28 -0.10785 0.00001 0.00000 0.00041 0.00041 -0.10743 D29 -1.94267 -0.00001 0.00000 -0.00084 -0.00084 -1.94352 D30 0.23732 -0.00001 0.00000 -0.00084 -0.00084 0.23647 D31 2.24274 0.00003 0.00000 -0.00040 -0.00040 2.24233 D32 -0.23830 0.00000 0.00000 -0.00214 -0.00214 -0.24045 D33 2.04296 -0.00002 0.00000 -0.00151 -0.00151 2.04144 D34 -2.03858 -0.00002 0.00000 -0.00126 -0.00126 -2.03983 D35 0.24250 0.00001 0.00000 -0.00077 -0.00077 0.24173 D36 2.17044 -0.00004 0.00000 -0.00133 -0.00133 2.16911 D37 0.10983 0.00000 0.00000 0.00105 0.00105 0.11088 D38 1.58236 -0.00002 0.00000 -0.00139 -0.00139 1.58097 D39 -1.98541 0.00001 0.00000 -0.00013 -0.00013 -1.98554 D40 -0.00149 0.00004 0.00000 0.00085 0.00085 -0.00065 D41 -2.25696 -0.00001 0.00000 -0.00053 -0.00053 -2.25749 D42 1.32729 0.00002 0.00000 0.00103 0.00103 1.32832 D43 -1.33269 0.00004 0.00000 0.00242 0.00242 -1.33028 D44 2.69502 -0.00002 0.00000 0.00104 0.00104 2.69606 D45 -0.00391 0.00002 0.00000 0.00260 0.00260 -0.00131 D46 2.25496 0.00003 0.00000 0.00135 0.00135 2.25630 D47 -0.00051 -0.00003 0.00000 -0.00003 -0.00003 -0.00054 D48 -2.69945 0.00000 0.00000 0.00153 0.00153 -2.69792 D49 -0.11177 -0.00001 0.00000 0.00030 0.00030 -0.11146 D50 1.98381 0.00001 0.00000 0.00055 0.00055 1.98436 D51 -1.58063 -0.00001 0.00000 -0.00085 -0.00085 -1.58148 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004031 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-9.123254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454786 1.473099 -0.185647 2 6 0 -0.938139 0.178593 -0.177479 3 6 0 -0.071274 -0.917545 -0.181032 4 6 0 1.299753 -0.745320 -0.193048 5 1 0 0.465673 1.735467 -0.729347 6 1 0 -1.136605 2.315206 -0.002526 7 1 0 -2.010143 -0.001756 0.002374 8 1 0 -0.493198 -1.919760 -0.003286 9 1 0 1.765301 0.092576 -0.734295 10 1 0 1.962870 -1.603396 -0.015494 11 6 0 0.666872 1.433201 1.611387 12 1 0 1.052550 2.441076 1.396905 13 1 0 -0.257268 1.401082 2.206369 14 6 0 1.525633 0.349228 1.608282 15 1 0 1.284804 -0.544927 2.201217 16 1 0 2.594124 0.494676 1.390124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381826 0.000000 3 C 2.421215 1.397492 0.000000 4 C 2.828399 2.421160 1.381854 0.000000 5 H 1.100768 2.167742 2.761781 2.671630 0.000000 6 H 1.098888 2.152931 3.408441 3.916498 1.852475 7 H 2.151671 1.101847 2.152097 3.398012 3.111756 8 H 3.397974 2.152069 1.101839 2.151741 3.848023 9 H 2.671262 2.761527 2.167822 1.100797 2.094790 10 H 3.916483 3.408457 2.153030 1.098884 3.728162 11 C 2.118735 2.711115 3.046906 2.898703 2.368730 12 H 2.390295 3.400052 3.877267 3.569618 2.315870 13 H 2.401238 2.764199 3.333213 3.576109 3.041856 14 C 2.898849 3.047660 2.712282 2.119869 2.917135 15 H 3.577111 3.335139 2.766388 2.402683 3.802548 16 H 3.568783 3.877392 3.401066 2.391531 3.249926 6 7 8 9 10 6 H 0.000000 7 H 2.476167 0.000000 8 H 4.283563 2.445383 0.000000 9 H 3.727818 3.847799 3.112023 0.000000 10 H 4.996235 4.283738 2.476390 1.852574 0.000000 11 C 2.575884 3.437214 3.898113 2.916513 3.680663 12 H 2.601278 4.158393 4.833918 3.250458 4.379647 13 H 2.547170 3.146128 3.995776 3.801378 4.346560 14 C 3.680663 3.899211 3.438188 2.368750 2.576930 15 H 4.347420 3.998327 3.148220 3.042124 2.548322 16 H 4.378600 4.834415 4.159645 2.315554 2.603105 11 12 13 14 15 11 C 0.000000 12 H 1.100255 0.000000 13 H 1.099578 1.858075 0.000000 14 C 1.382924 2.155067 2.154725 0.000000 15 H 2.154700 3.101141 2.482934 1.099584 0.000000 16 H 2.155014 2.482935 3.101332 1.100191 1.858216 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 0.383981 1.413950 0.512223 2 6 0 1.255463 0.698329 -0.286433 3 6 0 1.255130 -0.699163 -0.286611 4 6 0 0.383369 -1.414449 0.512087 5 1 0 0.089780 1.047340 1.507579 6 1 0 0.272766 2.497908 0.370024 7 1 0 1.843999 1.222250 -1.056626 8 1 0 1.842972 -1.223132 -1.057290 9 1 0 0.088810 -1.047450 1.507225 10 1 0 0.271457 -2.498326 0.369847 11 6 0 -1.455429 0.691997 -0.252234 12 1 0 -2.000117 1.242783 0.529117 13 1 0 -1.299169 1.241643 -1.191672 14 6 0 -1.456917 -0.690926 -0.251920 15 1 0 -1.302345 -1.241289 -1.191225 16 1 0 -2.001733 -1.240152 0.530350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768319 3.8577317 2.4538414 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 142.1980448180 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000132 0.000061 0.003559 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654819653 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000005730 0.000050850 -0.000066329 2 6 -0.000024537 -0.000068424 -0.000008365 3 6 0.000038860 0.000034020 0.000038727 4 6 0.000015933 -0.000004005 0.000008254 5 1 0.000015917 -0.000003423 0.000014093 6 1 -0.000006330 0.000012252 -0.000004892 7 1 0.000004369 -0.000002544 0.000016144 8 1 0.000003404 -0.000002926 -0.000013409 9 1 -0.000013103 -0.000023219 0.000009147 10 1 0.000000415 0.000005558 -0.000002468 11 6 0.000056891 0.000027752 0.000023688 12 1 0.000011447 -0.000018792 -0.000003281 13 1 -0.000021045 -0.000011407 0.000064262 14 6 -0.000075579 0.000040129 -0.000067121 15 1 -0.000006379 -0.000030260 -0.000008789 16 1 0.000005465 -0.000005561 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075579 RMS 0.000029425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059195 RMS 0.000013203 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 --- -0.10830 0.00226 0.00883 0.01131 0.01374 Eigenvalues --- 0.01601 0.01704 0.01873 0.02169 0.02348 Eigenvalues --- 0.02657 0.03093 0.03424 0.03863 0.04961 Eigenvalues --- 0.05602 0.06756 0.06927 0.07355 0.08165 Eigenvalues --- 0.08389 0.08945 0.10098 0.11129 0.12000 Eigenvalues --- 0.12146 0.16103 0.17154 0.23677 0.24641 Eigenvalues --- 0.28914 0.30629 0.34805 0.35056 0.35989 Eigenvalues --- 0.37348 0.37549 0.40295 0.46425 0.75024 Eigenvalues --- 0.76577 0.85419 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R14 D44 1 0.25700 0.24980 0.23230 0.23078 0.21818 A17 A21 D46 D48 A34 1 -0.19705 0.19278 -0.18766 -0.18529 0.18173 RFO step: Lambda0=1.059941024D-11 Lambda=-1.89489822D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043163 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00006 0.00000 0.00006 0.00006 2.61134 R2 2.08015 0.00001 0.00000 -0.00010 -0.00010 2.08005 R3 2.07660 0.00001 0.00000 0.00002 0.00002 2.07662 R4 4.53768 0.00004 0.00000 0.00061 0.00061 4.53829 R5 2.64088 0.00000 0.00000 -0.00009 -0.00009 2.64079 R6 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R7 2.61133 -0.00003 0.00000 0.00004 0.00004 2.61137 R8 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R9 2.08020 -0.00002 0.00000 -0.00008 -0.00008 2.08012 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 4.54041 -0.00002 0.00000 -0.00027 -0.00027 4.54014 R12 4.47625 0.00000 0.00000 -0.00094 -0.00094 4.47531 R13 4.37636 0.00000 0.00000 -0.00191 -0.00191 4.37445 R14 4.47629 -0.00001 0.00000 -0.00010 -0.00010 4.47619 R15 2.07918 -0.00001 0.00000 -0.00002 -0.00002 2.07916 R16 2.07790 0.00003 0.00000 0.00010 0.00010 2.07800 R17 2.61335 -0.00003 0.00000 -0.00002 -0.00002 2.61333 R18 2.07791 0.00003 0.00000 0.00029 0.00029 2.07821 R19 2.07906 0.00000 0.00000 0.00001 0.00001 2.07907 A1 2.11613 -0.00001 0.00000 0.00039 0.00039 2.11652 A2 2.09426 0.00001 0.00000 -0.00003 -0.00003 2.09423 A3 1.56558 -0.00001 0.00000 0.00032 0.00032 1.56590 A4 2.00257 0.00000 0.00000 -0.00019 -0.00019 2.00238 A5 2.01573 0.00000 0.00000 -0.00078 -0.00078 2.01495 A6 1.47868 0.00000 0.00000 -0.00001 -0.00001 1.47867 A7 2.11508 -0.00001 0.00000 0.00012 0.00012 2.11520 A8 2.08819 0.00001 0.00000 -0.00007 -0.00007 2.08812 A9 2.06637 0.00000 0.00000 -0.00005 -0.00005 2.06632 A10 2.11496 0.00002 0.00000 0.00005 0.00005 2.11501 A11 2.06633 -0.00001 0.00000 0.00007 0.00007 2.06640 A12 2.08828 -0.00001 0.00000 -0.00009 -0.00009 2.08819 A13 2.11618 0.00000 0.00000 -0.00002 -0.00002 2.11616 A14 2.09439 0.00000 0.00000 0.00008 0.00008 2.09446 A15 1.56635 -0.00002 0.00000 -0.00045 -0.00045 1.56590 A16 2.00271 -0.00001 0.00000 -0.00014 -0.00014 2.00256 A17 2.01430 0.00002 0.00000 0.00036 0.00036 2.01467 A18 1.47854 0.00000 0.00000 0.00037 0.00037 1.47890 A19 1.10685 0.00000 0.00000 0.00054 0.00054 1.10739 A20 1.40102 0.00001 0.00000 0.00104 0.00104 1.40206 A21 1.10787 0.00000 0.00000 -0.00019 -0.00019 1.10768 A22 2.05674 0.00001 0.00000 0.00012 0.00012 2.05686 A23 1.72192 -0.00001 0.00000 0.00023 0.00023 1.72215 A24 2.01180 0.00001 0.00000 0.00024 0.00024 2.01204 A25 2.09428 -0.00001 0.00000 -0.00036 -0.00036 2.09392 A26 2.09465 -0.00001 0.00000 0.00012 0.00012 2.09477 A27 1.08064 -0.00001 0.00000 -0.00012 -0.00012 1.08052 A28 1.72134 0.00003 0.00000 0.00001 0.00001 1.72135 A29 2.05707 -0.00001 0.00000 0.00007 0.00007 2.05714 A30 1.28696 -0.00001 0.00000 0.00017 0.00017 1.28713 A31 2.09459 0.00000 0.00000 -0.00014 -0.00014 2.09446 A32 2.09428 -0.00001 0.00000 0.00000 0.00000 2.09428 A33 2.01212 0.00000 0.00000 0.00005 0.00005 2.01217 A34 1.08050 0.00000 0.00000 -0.00011 -0.00011 1.08039 D1 0.60501 -0.00001 0.00000 -0.00070 -0.00070 0.60432 D2 -2.71554 -0.00002 0.00000 -0.00068 -0.00068 -2.71622 D3 -2.95105 0.00000 0.00000 -0.00028 -0.00028 -2.95132 D4 0.01158 0.00000 0.00000 -0.00026 -0.00026 0.01132 D5 -1.48968 0.00000 0.00000 -0.00010 -0.00010 -1.48979 D6 1.47295 -0.00001 0.00000 -0.00009 -0.00009 1.47286 D7 -1.75020 0.00001 0.00000 0.00042 0.00042 -1.74978 D8 -2.14299 0.00002 0.00000 0.00075 0.00075 -2.14225 D9 1.78554 0.00000 0.00000 -0.00001 -0.00001 1.78553 D10 1.39275 0.00001 0.00000 0.00032 0.00032 1.39307 D11 0.10703 0.00000 0.00000 0.00051 0.00051 0.10754 D12 -0.28576 0.00001 0.00000 0.00084 0.00084 -0.28493 D13 1.94452 -0.00001 0.00000 -0.00078 -0.00078 1.94374 D14 -0.23543 0.00000 0.00000 -0.00116 -0.00116 -0.23659 D15 -2.24138 0.00000 0.00000 -0.00084 -0.00084 -2.24223 D16 -0.00018 -0.00001 0.00000 0.00027 0.00027 0.00009 D17 2.96422 0.00000 0.00000 0.00044 0.00044 2.96466 D18 -2.96498 0.00000 0.00000 0.00026 0.00026 -2.96473 D19 -0.00058 0.00001 0.00000 0.00043 0.00043 -0.00016 D20 -0.60405 0.00000 0.00000 -0.00019 -0.00019 -0.60425 D21 2.95109 0.00000 0.00000 0.00008 0.00008 2.95117 D22 1.48946 0.00001 0.00000 -0.00007 -0.00007 1.48939 D23 2.71693 -0.00001 0.00000 -0.00038 -0.00038 2.71655 D24 -0.01111 -0.00001 0.00000 -0.00010 -0.00010 -0.01122 D25 -1.47275 0.00000 0.00000 -0.00026 -0.00026 -1.47301 D26 1.74977 -0.00001 0.00000 -0.00007 -0.00007 1.74970 D27 -1.78510 -0.00001 0.00000 -0.00029 -0.00029 -1.78539 D28 -0.10743 0.00000 0.00000 0.00027 0.00027 -0.10716 D29 -1.94352 0.00000 0.00000 -0.00049 -0.00049 -1.94401 D30 0.23647 0.00000 0.00000 -0.00066 -0.00066 0.23582 D31 2.24233 0.00000 0.00000 -0.00060 -0.00060 2.24174 D32 -0.24045 0.00000 0.00000 -0.00129 -0.00129 -0.24174 D33 2.04144 -0.00001 0.00000 -0.00087 -0.00087 2.04058 D34 -2.03983 -0.00002 0.00000 -0.00058 -0.00058 -2.04042 D35 0.24173 0.00000 0.00000 -0.00071 -0.00071 0.24102 D36 2.16911 -0.00001 0.00000 -0.00058 -0.00058 2.16853 D37 0.11088 0.00000 0.00000 0.00060 0.00060 0.11149 D38 1.58097 0.00001 0.00000 0.00013 0.00013 1.58110 D39 -1.98554 0.00001 0.00000 0.00003 0.00003 -1.98551 D40 -0.00065 0.00000 0.00000 0.00035 0.00035 -0.00029 D41 -2.25749 0.00000 0.00000 0.00034 0.00034 -2.25715 D42 1.32832 0.00001 0.00000 0.00055 0.00055 1.32887 D43 -1.33028 0.00001 0.00000 0.00084 0.00084 -1.32944 D44 2.69606 0.00000 0.00000 0.00082 0.00082 2.69689 D45 -0.00131 0.00001 0.00000 0.00104 0.00104 -0.00028 D46 2.25630 0.00000 0.00000 0.00079 0.00079 2.25709 D47 -0.00054 -0.00001 0.00000 0.00077 0.00077 0.00023 D48 -2.69792 0.00001 0.00000 0.00099 0.00099 -2.69693 D49 -0.11146 0.00000 0.00000 0.00032 0.00032 -0.11114 D50 1.98436 0.00003 0.00000 0.00028 0.00028 1.98464 D51 -1.58148 0.00002 0.00000 0.00006 0.00006 -1.58142 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-9.475064D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455056 1.473091 -0.185660 2 6 0 -0.938098 0.178434 -0.177350 3 6 0 -0.071122 -0.917557 -0.181046 4 6 0 1.299915 -0.745221 -0.193030 5 1 0 0.465491 1.735937 -0.728868 6 1 0 -1.137129 2.315036 -0.002677 7 1 0 -2.010036 -0.002097 0.002722 8 1 0 -0.492878 -1.919900 -0.003603 9 1 0 1.765374 0.092657 -0.734296 10 1 0 1.963168 -1.603233 -0.015674 11 6 0 0.667016 1.433397 1.611301 12 1 0 1.053380 2.440873 1.396227 13 1 0 -0.256968 1.401988 2.206659 14 6 0 1.525317 0.349075 1.608213 15 1 0 1.283837 -0.545123 2.201108 16 1 0 2.593954 0.494141 1.390482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421286 1.397447 0.000000 4 C 2.828583 2.421174 1.381877 0.000000 5 H 1.100713 2.167959 2.762081 2.671990 0.000000 6 H 1.098898 2.152949 3.408495 3.916706 1.852323 7 H 2.151658 1.101848 2.152027 3.397988 3.111948 8 H 3.398082 2.152072 1.101842 2.151711 3.848327 9 H 2.671500 2.761577 2.167795 1.100754 2.095255 10 H 3.916692 3.408493 2.153099 1.098884 3.728504 11 C 2.118889 2.711198 3.047021 2.898715 2.368234 12 H 2.390470 3.400111 3.877028 3.568993 2.314860 13 H 2.401559 2.764873 3.334060 3.576716 3.041511 14 C 2.898840 3.047256 2.711903 2.119614 2.916945 15 H 3.576814 3.334305 2.765732 2.402539 3.802326 16 H 3.569177 3.877261 3.400767 2.391247 3.250239 6 7 8 9 10 6 H 0.000000 7 H 2.476106 0.000000 8 H 4.283660 2.445358 0.000000 9 H 3.728104 3.847842 3.111912 0.000000 10 H 4.996483 4.283728 2.476406 1.852453 0.000000 11 C 2.576266 3.437263 3.898445 2.916470 3.680785 12 H 2.602132 4.158662 4.833919 3.249644 4.379038 13 H 2.547451 3.146751 3.996980 3.801767 4.347312 14 C 3.680840 3.898672 3.437922 2.368697 2.576864 15 H 4.347212 3.997171 3.147615 3.042242 2.548570 16 H 4.379215 4.834133 4.159278 2.315688 2.602718 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099629 1.858250 0.000000 14 C 1.382912 2.154828 2.154832 0.000000 15 H 2.154735 3.101148 2.483012 1.099739 0.000000 16 H 2.155007 2.482573 3.101304 1.100198 1.858384 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 0.383261 1.414333 0.512129 2 6 0 1.254999 0.698949 -0.286515 3 6 0 1.255481 -0.698498 -0.286495 4 6 0 0.384054 -1.414250 0.512190 5 1 0 0.088652 1.047848 1.507350 6 1 0 0.271703 2.498256 0.369849 7 1 0 1.843137 1.223059 -1.056885 8 1 0 1.843833 -1.222298 -1.056904 9 1 0 0.089313 -1.047407 1.507285 10 1 0 0.272832 -2.498227 0.370172 11 6 0 -1.455969 0.691174 -0.252044 12 1 0 -2.000840 1.240873 0.529933 13 1 0 -1.300685 1.241393 -1.191368 14 6 0 -1.456196 -0.691738 -0.252154 15 1 0 -1.300831 -1.241619 -1.191792 16 1 0 -2.000895 -1.241700 0.529690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765656 3.8580322 2.4538852 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 142.1981267419 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000012 -0.000292 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) = 0.111654747428 A.U. after 10 cycles NFock= 9 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 -0.000029545 0.000019395 -0.000003227 2 6 -0.000022326 0.000001259 -0.000022851 3 6 0.000066448 0.000000380 0.000028045 4 6 -0.000002478 -0.000000192 0.000008360 5 1 0.000029121 -0.000028190 -0.000038675 6 1 -0.000007221 0.000003472 0.000005922 7 1 -0.000000327 0.000000372 0.000005216 8 1 -0.000001415 0.000001219 -0.000002071 9 1 -0.000004812 0.000009234 -0.000004717 10 1 -0.000008173 -0.000001931 0.000006408 11 6 0.000035177 0.000039272 0.000022105 12 1 -0.000012502 0.000005957 0.000015793 13 1 0.000010408 -0.000009579 0.000021298 14 6 -0.000081106 -0.000081784 0.000007347 15 1 0.000029566 0.000052205 -0.000048925 16 1 -0.000000815 -0.000011089 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081784 RMS 0.000026955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063697 RMS 0.000011540 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 17 18 19 20 21 22 23 24 25 26 27 28 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 --- -0.10928 0.00239 0.00839 0.01128 0.01328 Eigenvalues --- 0.01586 0.01681 0.01883 0.02174 0.02403 Eigenvalues --- 0.02639 0.03098 0.03308 0.03878 0.05006 Eigenvalues --- 0.05607 0.06744 0.06915 0.07345 0.07870 Eigenvalues --- 0.08421 0.08905 0.10034 0.11123 0.12002 Eigenvalues --- 0.12145 0.16031 0.17116 0.23756 0.24880 Eigenvalues --- 0.28959 0.30687 0.34783 0.35054 0.35981 Eigenvalues --- 0.37350 0.37545 0.40241 0.46417 0.74933 Eigenvalues --- 0.76580 0.85406 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R12 D44 1 0.25877 0.24996 0.23225 0.23192 0.21788 A17 A21 D46 D48 A34 1 -0.19632 0.19231 -0.18873 -0.18842 0.18109 RFO step: Lambda0=7.145314201D-11 Lambda=-9.92604596D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015841 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00000 0.00000 -0.00004 -0.00004 2.61130 R2 2.08005 0.00003 0.00000 0.00012 0.00012 2.08016 R3 2.07662 0.00001 0.00000 -0.00002 -0.00002 2.07660 R4 4.53829 0.00002 0.00000 0.00041 0.00041 4.53870 R5 2.64079 0.00002 0.00000 0.00008 0.00008 2.64087 R6 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R7 2.61137 -0.00004 0.00000 -0.00001 -0.00001 2.61136 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.08012 -0.00001 0.00000 0.00003 0.00003 2.08016 R10 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R11 4.54014 -0.00003 0.00000 -0.00018 -0.00018 4.53996 R12 4.47531 0.00001 0.00000 -0.00024 -0.00024 4.47507 R13 4.37445 0.00002 0.00000 -0.00031 -0.00031 4.37414 R14 4.47619 0.00000 0.00000 0.00017 0.00017 4.47636 R15 2.07916 -0.00001 0.00000 -0.00003 -0.00003 2.07914 R16 2.07800 0.00000 0.00000 -0.00006 -0.00006 2.07794 R17 2.61333 0.00000 0.00000 0.00002 0.00002 2.61334 R18 2.07821 -0.00006 0.00000 -0.00025 -0.00025 2.07796 R19 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 A1 2.11652 -0.00001 0.00000 -0.00024 -0.00024 2.11628 A2 2.09423 0.00000 0.00000 0.00006 0.00006 2.09429 A3 1.56590 0.00000 0.00000 0.00019 0.00019 1.56609 A4 2.00238 0.00001 0.00000 0.00020 0.00020 2.00258 A5 2.01495 0.00000 0.00000 -0.00031 -0.00031 2.01465 A6 1.47867 0.00000 0.00000 0.00010 0.00010 1.47877 A7 2.11520 -0.00002 0.00000 -0.00010 -0.00010 2.11510 A8 2.08812 0.00001 0.00000 0.00006 0.00006 2.08819 A9 2.06632 0.00001 0.00000 0.00002 0.00002 2.06634 A10 2.11501 0.00001 0.00000 0.00000 0.00000 2.11501 A11 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A12 2.08819 0.00000 0.00000 0.00004 0.00004 2.08823 A13 2.11616 0.00001 0.00000 -0.00001 -0.00001 2.11615 A14 2.09446 -0.00001 0.00000 -0.00009 -0.00009 2.09437 A15 1.56590 -0.00001 0.00000 -0.00015 -0.00015 1.56575 A16 2.00256 0.00000 0.00000 0.00010 0.00010 2.00266 A17 2.01467 0.00000 0.00000 0.00016 0.00016 2.01482 A18 1.47890 0.00000 0.00000 -0.00003 -0.00003 1.47887 A19 1.10739 0.00000 0.00000 0.00021 0.00021 1.10760 A20 1.40206 -0.00001 0.00000 0.00010 0.00010 1.40216 A21 1.10768 -0.00001 0.00000 -0.00017 -0.00017 1.10750 A22 2.05686 0.00001 0.00000 0.00021 0.00021 2.05706 A23 1.72215 -0.00001 0.00000 -0.00017 -0.00017 1.72197 A24 2.01204 -0.00001 0.00000 -0.00010 -0.00010 2.01194 A25 2.09392 0.00002 0.00000 0.00030 0.00030 2.09422 A26 2.09477 -0.00001 0.00000 -0.00015 -0.00015 2.09462 A27 1.08052 0.00000 0.00000 -0.00007 -0.00007 1.08044 A28 1.72135 0.00000 0.00000 -0.00005 -0.00005 1.72130 A29 2.05714 0.00001 0.00000 0.00007 0.00007 2.05721 A30 1.28713 -0.00001 0.00000 0.00010 0.00010 1.28722 A31 2.09446 0.00001 0.00000 0.00013 0.00013 2.09459 A32 2.09428 -0.00001 0.00000 -0.00003 -0.00003 2.09425 A33 2.01217 -0.00001 0.00000 -0.00017 -0.00017 2.01200 A34 1.08039 0.00000 0.00000 -0.00003 -0.00003 1.08036 D1 0.60432 0.00000 0.00000 -0.00015 -0.00015 0.60417 D2 -2.71622 -0.00001 0.00000 -0.00024 -0.00024 -2.71646 D3 -2.95132 0.00000 0.00000 -0.00005 -0.00005 -2.95137 D4 0.01132 0.00000 0.00000 -0.00014 -0.00014 0.01119 D5 -1.48979 0.00001 0.00000 0.00017 0.00017 -1.48961 D6 1.47286 0.00000 0.00000 0.00008 0.00008 1.47294 D7 -1.74978 0.00001 0.00000 0.00003 0.00003 -1.74975 D8 -2.14225 0.00000 0.00000 -0.00007 -0.00007 -2.14232 D9 1.78553 0.00000 0.00000 -0.00004 -0.00004 1.78549 D10 1.39307 0.00000 0.00000 -0.00014 -0.00014 1.39292 D11 0.10754 0.00000 0.00000 -0.00011 -0.00011 0.10743 D12 -0.28493 -0.00001 0.00000 -0.00021 -0.00021 -0.28513 D13 1.94374 -0.00001 0.00000 -0.00005 -0.00005 1.94369 D14 -0.23659 0.00001 0.00000 0.00022 0.00022 -0.23637 D15 -2.24223 0.00000 0.00000 -0.00002 -0.00002 -2.24224 D16 0.00009 -0.00001 0.00000 -0.00019 -0.00019 -0.00010 D17 2.96466 0.00000 0.00000 -0.00021 -0.00021 2.96446 D18 -2.96473 0.00000 0.00000 -0.00010 -0.00010 -2.96483 D19 -0.00016 0.00000 0.00000 -0.00012 -0.00012 -0.00028 D20 -0.60425 0.00000 0.00000 0.00007 0.00007 -0.60418 D21 2.95117 0.00000 0.00000 0.00004 0.00004 2.95122 D22 1.48939 0.00000 0.00000 0.00016 0.00016 1.48954 D23 2.71655 0.00000 0.00000 0.00009 0.00009 2.71664 D24 -0.01122 -0.00001 0.00000 0.00007 0.00007 -0.01115 D25 -1.47301 0.00000 0.00000 0.00018 0.00018 -1.47283 D26 1.74970 0.00000 0.00000 0.00000 0.00000 1.74970 D27 -1.78539 0.00000 0.00000 -0.00002 -0.00002 -1.78540 D28 -0.10716 0.00000 0.00000 0.00008 0.00008 -0.10708 D29 -1.94401 0.00000 0.00000 -0.00012 -0.00012 -1.94413 D30 0.23582 0.00000 0.00000 -0.00016 -0.00016 0.23566 D31 2.24174 0.00000 0.00000 -0.00005 -0.00005 2.24169 D32 -0.24174 0.00001 0.00000 0.00016 0.00016 -0.24158 D33 2.04058 0.00000 0.00000 -0.00005 -0.00005 2.04053 D34 -2.04042 -0.00002 0.00000 -0.00035 -0.00035 -2.04077 D35 0.24102 0.00000 0.00000 -0.00018 -0.00018 0.24084 D36 2.16853 -0.00001 0.00000 -0.00034 -0.00034 2.16819 D37 0.11149 0.00000 0.00000 -0.00006 -0.00006 0.11143 D38 1.58110 0.00000 0.00000 -0.00007 -0.00007 1.58103 D39 -1.98551 0.00001 0.00000 0.00014 0.00014 -1.98537 D40 -0.00029 0.00001 0.00000 0.00027 0.00027 -0.00003 D41 -2.25715 -0.00001 0.00000 0.00012 0.00012 -2.25703 D42 1.32887 0.00000 0.00000 0.00035 0.00035 1.32922 D43 -1.32944 0.00001 0.00000 0.00041 0.00041 -1.32903 D44 2.69689 -0.00001 0.00000 0.00027 0.00027 2.69715 D45 -0.00028 0.00000 0.00000 0.00049 0.00049 0.00022 D46 2.25709 0.00001 0.00000 0.00029 0.00029 2.25738 D47 0.00023 -0.00001 0.00000 0.00015 0.00015 0.00038 D48 -2.69693 0.00000 0.00000 0.00037 0.00037 -2.69656 D49 -0.11114 0.00000 0.00000 0.00008 0.00008 -0.11106 D50 1.98464 0.00002 0.00000 0.00020 0.00020 1.98485 D51 -1.58142 0.00001 0.00000 0.00002 0.00002 -1.58140 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.959443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1007 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,13) 2.4016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,15) 2.4025 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3682 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3149 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3687 -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) 1.0997 -DE/DX = -0.0001 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.2677 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9903 -DE/DX = 0.0 ! ! A3 A(2,1,13) 89.7195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.728 -DE/DX = 0.0 ! ! A5 A(5,1,13) 115.4482 -DE/DX = 0.0 ! ! A6 A(6,1,13) 84.7217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1919 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6406 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3913 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1812 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3958 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6445 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.2471 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.004 -DE/DX = 0.0 ! ! A15 A(3,4,15) 89.7195 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.7384 -DE/DX = 0.0 ! ! A17 A(9,4,15) 115.4318 -DE/DX = 0.0 ! ! A18 A(10,4,15) 84.735 -DE/DX = 0.0 ! ! A19 A(1,5,11) 63.4488 -DE/DX = 0.0 ! ! A20 A(1,5,12) 80.3322 -DE/DX = 0.0 ! ! A21 A(4,9,14) 63.4653 -DE/DX = 0.0 ! ! A22 A(5,11,13) 117.8493 -DE/DX = 0.0 ! ! A23 A(5,11,14) 98.6718 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2812 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9729 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0214 -DE/DX = 0.0 ! ! A27 A(1,13,11) 61.9091 -DE/DX = 0.0 ! ! A28 A(9,14,11) 98.6262 -DE/DX = 0.0 ! ! A29 A(9,14,15) 117.8654 -DE/DX = 0.0 ! ! A30 A(9,14,16) 73.747 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0036 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9934 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.289 -DE/DX = 0.0 ! ! A34 A(4,15,14) 61.9016 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 34.6248 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -155.6282 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -169.0983 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.6487 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -85.3584 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) 84.3886 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -100.2551 -DE/DX = 0.0 ! ! D8 D(2,1,5,12) -122.7417 -DE/DX = 0.0 ! ! D9 D(6,1,5,11) 102.3034 -DE/DX = 0.0 ! ! D10 D(6,1,5,12) 79.8168 -DE/DX = 0.0 ! ! D11 D(13,1,5,11) 6.1615 -DE/DX = 0.0 ! ! D12 D(13,1,5,12) -16.3251 -DE/DX = 0.0 ! ! D13 D(2,1,13,11) 111.3682 -DE/DX = 0.0 ! ! D14 D(5,1,13,11) -13.5555 -DE/DX = 0.0 ! ! D15 D(6,1,13,11) -128.4702 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0054 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 169.8626 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -169.8662 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.009 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -34.6207 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 169.0899 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 85.3355 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) 155.6467 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -0.6427 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -84.3971 -DE/DX = 0.0 ! ! D26 D(3,4,9,14) 100.2504 -DE/DX = 0.0 ! ! D27 D(10,4,9,14) -102.2951 -DE/DX = 0.0 ! ! D28 D(15,4,9,14) -6.1398 -DE/DX = 0.0 ! ! D29 D(3,4,15,14) -111.3833 -DE/DX = 0.0 ! ! D30 D(9,4,15,14) 13.5114 -DE/DX = 0.0 ! ! D31 D(10,4,15,14) 128.4421 -DE/DX = 0.0 ! ! D32 D(1,5,11,13) -13.8506 -DE/DX = 0.0 ! ! D33 D(1,5,11,14) 116.9165 -DE/DX = 0.0 ! ! D34 D(4,9,14,11) -116.9073 -DE/DX = 0.0 ! ! D35 D(4,9,14,15) 13.8094 -DE/DX = 0.0 ! ! D36 D(4,9,14,16) 124.2477 -DE/DX = 0.0 ! ! D37 D(5,11,13,1) 6.3877 -DE/DX = 0.0 ! ! D38 D(12,11,13,1) 90.5903 -DE/DX = 0.0 ! ! D39 D(14,11,13,1) -113.7611 -DE/DX = 0.0 ! ! D40 D(5,11,14,9) -0.0168 -DE/DX = 0.0 ! ! D41 D(5,11,14,15) -129.3253 -DE/DX = 0.0 ! ! D42 D(5,11,14,16) 76.1386 -DE/DX = 0.0 ! ! D43 D(12,11,14,9) -76.1712 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) 154.5202 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) -0.0158 -DE/DX = 0.0 ! ! D46 D(13,11,14,9) 129.3219 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0133 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -154.5227 -DE/DX = 0.0 ! ! D49 D(9,14,15,4) -6.368 -DE/DX = 0.0 ! ! D50 D(11,14,15,4) 113.7117 -DE/DX = 0.0 ! ! D51 D(16,14,15,4) -90.6085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455056 1.473091 -0.185660 2 6 0 -0.938098 0.178434 -0.177350 3 6 0 -0.071122 -0.917557 -0.181046 4 6 0 1.299915 -0.745221 -0.193030 5 1 0 0.465491 1.735937 -0.728868 6 1 0 -1.137129 2.315036 -0.002677 7 1 0 -2.010036 -0.002097 0.002722 8 1 0 -0.492878 -1.919900 -0.003603 9 1 0 1.765374 0.092657 -0.734296 10 1 0 1.963168 -1.603233 -0.015674 11 6 0 0.667016 1.433397 1.611301 12 1 0 1.053380 2.440873 1.396227 13 1 0 -0.256968 1.401988 2.206659 14 6 0 1.525317 0.349075 1.608213 15 1 0 1.283837 -0.545123 2.201108 16 1 0 2.593954 0.494141 1.390482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421286 1.397447 0.000000 4 C 2.828583 2.421174 1.381877 0.000000 5 H 1.100713 2.167959 2.762081 2.671990 0.000000 6 H 1.098898 2.152949 3.408495 3.916706 1.852323 7 H 2.151658 1.101848 2.152027 3.397988 3.111948 8 H 3.398082 2.152072 1.101842 2.151711 3.848327 9 H 2.671500 2.761577 2.167795 1.100754 2.095255 10 H 3.916692 3.408493 2.153099 1.098884 3.728504 11 C 2.118889 2.711198 3.047021 2.898715 2.368234 12 H 2.390470 3.400111 3.877028 3.568993 2.314860 13 H 2.401559 2.764873 3.334060 3.576716 3.041511 14 C 2.898840 3.047256 2.711903 2.119614 2.916945 15 H 3.576814 3.334305 2.765732 2.402539 3.802326 16 H 3.569177 3.877261 3.400767 2.391247 3.250239 6 7 8 9 10 6 H 0.000000 7 H 2.476106 0.000000 8 H 4.283660 2.445358 0.000000 9 H 3.728104 3.847842 3.111912 0.000000 10 H 4.996483 4.283728 2.476406 1.852453 0.000000 11 C 2.576266 3.437263 3.898445 2.916470 3.680785 12 H 2.602132 4.158662 4.833919 3.249644 4.379038 13 H 2.547451 3.146751 3.996980 3.801767 4.347312 14 C 3.680840 3.898672 3.437922 2.368697 2.576864 15 H 4.347212 3.997171 3.147615 3.042242 2.548570 16 H 4.379215 4.834133 4.159278 2.315688 2.602718 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099629 1.858250 0.000000 14 C 1.382912 2.154828 2.154832 0.000000 15 H 2.154735 3.101148 2.483012 1.099739 0.000000 16 H 2.155007 2.482573 3.101304 1.100198 1.858384 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 0.383261 1.414333 0.512129 2 6 0 1.254999 0.698949 -0.286515 3 6 0 1.255481 -0.698498 -0.286495 4 6 0 0.384054 -1.414250 0.512190 5 1 0 0.088652 1.047848 1.507350 6 1 0 0.271703 2.498256 0.369849 7 1 0 1.843137 1.223059 -1.056885 8 1 0 1.843833 -1.222298 -1.056904 9 1 0 0.089313 -1.047407 1.507285 10 1 0 0.272832 -2.498227 0.370172 11 6 0 -1.455969 0.691174 -0.252044 12 1 0 -2.000840 1.240873 0.529933 13 1 0 -1.300685 1.241393 -1.191368 14 6 0 -1.456196 -0.691738 -0.252154 15 1 0 -1.300831 -1.241619 -1.191792 16 1 0 -2.000895 -1.241700 0.529690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765656 3.8580322 2.4538852 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53129 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16854 0.16980 0.18785 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169186 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890063 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.878545 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895411 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891971 0.000000 0.000000 0.000000 14 C 0.000000 4.212171 0.000000 0.000000 15 H 0.000000 0.000000 0.891981 0.000000 16 H 0.000000 0.000000 0.000000 0.895354 Mulliken charges: 1 1 C -0.169124 2 C -0.165107 3 C -0.165095 4 C -0.169186 5 H 0.109937 6 H 0.102349 7 H 0.121455 8 H 0.121464 9 H 0.109918 10 H 0.102382 11 C -0.212105 12 H 0.104589 13 H 0.108029 14 C -0.212171 15 H 0.108019 16 H 0.104646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043162 2 C -0.043652 3 C -0.043631 4 C 0.043115 11 C 0.000512 14 C 0.000494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0004 Z= 0.1264 Tot= 0.5605 N-N= 1.421981267419D+02 E-N=-2.403639655977D+02 KE=-2.140083577670D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|JRH111|31-Oct-2013|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||jhootonDirect2 ||0,1|C,-0.4550558955,1.4730912081,-0.1856600671|C,-0.9380976939,0.178 4344907,-0.1773503488|C,-0.0711219468,-0.9175566312,-0.1810455914|C,1. 2999148669,-0.7452207163,-0.1930298999|H,0.4654910899,1.7359370246,-0. 7288684396|H,-1.1371285805,2.3150358333,-0.0026768672|H,-2.0100355131, -0.002097234,0.0027222103|H,-0.4928777842,-1.9198997703,-0.0036031252| H,1.76537405,0.0926566828,-0.7342959006|H,1.9631683963,-1.6032329172,- 0.0156738568|C,0.6670158914,1.4333974517,1.6113006565|H,1.0533795889,2 .4408732511,1.3962266233|H,-0.2569675003,1.4019877917,2.2066591488|C,1 .5253172612,0.3490748669,1.6082128261|H,1.283837087,-0.5451228191,2.20 11076763|H,2.5939538528,0.4941409071,1.3904815151||Version=EM64W-G09Re vD.01|State=1-A|HF=0.1116547|RMSD=3.411e-009|RMSF=2.696e-005|Dipole=0. 1513382,0.1196572,0.1068375|PG=C01 [X(C6H10)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 16:28:17 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.chk" -------------- jhootonDirect2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4550558955,1.4730912081,-0.1856600671 C,0,-0.9380976939,0.1784344907,-0.1773503488 C,0,-0.0711219468,-0.9175566312,-0.1810455914 C,0,1.2999148669,-0.7452207163,-0.1930298999 H,0,0.4654910899,1.7359370246,-0.7288684396 H,0,-1.1371285805,2.3150358333,-0.0026768672 H,0,-2.0100355131,-0.002097234,0.0027222103 H,0,-0.4928777842,-1.9198997703,-0.0036031252 H,0,1.76537405,0.0926566828,-0.7342959006 H,0,1.9631683963,-1.6032329172,-0.0156738568 C,0,0.6670158914,1.4333974517,1.6113006565 H,0,1.0533795889,2.4408732511,1.3962266233 H,0,-0.2569675003,1.4019877917,2.2066591488 C,0,1.5253172612,0.3490748669,1.6082128261 H,0,1.283837087,-0.5451228191,2.2011076763 H,0,2.5939538528,0.4941409071,1.3904815151 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1007 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4016 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.4025 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.3682 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3149 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3687 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) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.2677 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9903 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 89.7195 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.728 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 115.4482 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 84.7217 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1919 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.6406 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3913 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1812 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3958 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.6445 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.2471 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.004 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 89.7195 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.7384 calculate D2E/DX2 analytically ! ! A17 A(9,4,15) 115.4318 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 84.735 calculate D2E/DX2 analytically ! ! A19 A(1,5,11) 63.4488 calculate D2E/DX2 analytically ! ! A20 A(1,5,12) 80.3322 calculate D2E/DX2 analytically ! ! A21 A(4,9,14) 63.4653 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 117.8493 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 98.6718 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.2812 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9729 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.0214 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 61.9091 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 98.6262 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 117.8654 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 73.747 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0036 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.9934 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.289 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 61.9016 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 34.6248 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -155.6282 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -169.0983 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.6487 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -85.3584 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) 84.3886 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -100.2551 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,12) -122.7417 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,11) 102.3034 calculate D2E/DX2 analytically ! ! D10 D(6,1,5,12) 79.8168 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,11) 6.1615 calculate D2E/DX2 analytically ! ! D12 D(13,1,5,12) -16.3251 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) 111.3682 calculate D2E/DX2 analytically ! ! D14 D(5,1,13,11) -13.5555 calculate D2E/DX2 analytically ! ! D15 D(6,1,13,11) -128.4702 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0054 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 169.8626 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -169.8662 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.009 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -34.6207 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 169.0899 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 85.3355 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) 155.6467 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -0.6427 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,15) -84.3971 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,14) 100.2504 calculate D2E/DX2 analytically ! ! D27 D(10,4,9,14) -102.2951 calculate D2E/DX2 analytically ! ! D28 D(15,4,9,14) -6.1398 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,14) -111.3833 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,14) 13.5114 calculate D2E/DX2 analytically ! ! D31 D(10,4,15,14) 128.4421 calculate D2E/DX2 analytically ! ! D32 D(1,5,11,13) -13.8506 calculate D2E/DX2 analytically ! ! D33 D(1,5,11,14) 116.9165 calculate D2E/DX2 analytically ! ! D34 D(4,9,14,11) -116.9073 calculate D2E/DX2 analytically ! ! D35 D(4,9,14,15) 13.8094 calculate D2E/DX2 analytically ! ! D36 D(4,9,14,16) 124.2477 calculate D2E/DX2 analytically ! ! D37 D(5,11,13,1) 6.3877 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,1) 90.5903 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,1) -113.7611 calculate D2E/DX2 analytically ! ! D40 D(5,11,14,9) -0.0168 calculate D2E/DX2 analytically ! ! D41 D(5,11,14,15) -129.3253 calculate D2E/DX2 analytically ! ! D42 D(5,11,14,16) 76.1386 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,9) -76.1712 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 154.5202 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) -0.0158 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,9) 129.3219 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0133 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) -154.5227 calculate D2E/DX2 analytically ! ! D49 D(9,14,15,4) -6.368 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,4) 113.7117 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,4) -90.6085 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 -0.455056 1.473091 -0.185660 2 6 0 -0.938098 0.178434 -0.177350 3 6 0 -0.071122 -0.917557 -0.181046 4 6 0 1.299915 -0.745221 -0.193030 5 1 0 0.465491 1.735937 -0.728868 6 1 0 -1.137129 2.315036 -0.002677 7 1 0 -2.010036 -0.002097 0.002722 8 1 0 -0.492878 -1.919900 -0.003603 9 1 0 1.765374 0.092657 -0.734296 10 1 0 1.963168 -1.603233 -0.015674 11 6 0 0.667016 1.433397 1.611301 12 1 0 1.053380 2.440873 1.396227 13 1 0 -0.256968 1.401988 2.206659 14 6 0 1.525317 0.349075 1.608213 15 1 0 1.283837 -0.545123 2.201108 16 1 0 2.593954 0.494141 1.390482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421286 1.397447 0.000000 4 C 2.828583 2.421174 1.381877 0.000000 5 H 1.100713 2.167959 2.762081 2.671990 0.000000 6 H 1.098898 2.152949 3.408495 3.916706 1.852323 7 H 2.151658 1.101848 2.152027 3.397988 3.111948 8 H 3.398082 2.152072 1.101842 2.151711 3.848327 9 H 2.671500 2.761577 2.167795 1.100754 2.095255 10 H 3.916692 3.408493 2.153099 1.098884 3.728504 11 C 2.118889 2.711198 3.047021 2.898715 2.368234 12 H 2.390470 3.400111 3.877028 3.568993 2.314860 13 H 2.401559 2.764873 3.334060 3.576716 3.041511 14 C 2.898840 3.047256 2.711903 2.119614 2.916945 15 H 3.576814 3.334305 2.765732 2.402539 3.802326 16 H 3.569177 3.877261 3.400767 2.391247 3.250239 6 7 8 9 10 6 H 0.000000 7 H 2.476106 0.000000 8 H 4.283660 2.445358 0.000000 9 H 3.728104 3.847842 3.111912 0.000000 10 H 4.996483 4.283728 2.476406 1.852453 0.000000 11 C 2.576266 3.437263 3.898445 2.916470 3.680785 12 H 2.602132 4.158662 4.833919 3.249644 4.379038 13 H 2.547451 3.146751 3.996980 3.801767 4.347312 14 C 3.680840 3.898672 3.437922 2.368697 2.576864 15 H 4.347212 3.997171 3.147615 3.042242 2.548570 16 H 4.379215 4.834133 4.159278 2.315688 2.602718 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099629 1.858250 0.000000 14 C 1.382912 2.154828 2.154832 0.000000 15 H 2.154735 3.101148 2.483012 1.099739 0.000000 16 H 2.155007 2.482573 3.101304 1.100198 1.858384 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 0.383261 1.414333 0.512129 2 6 0 1.254999 0.698949 -0.286515 3 6 0 1.255481 -0.698498 -0.286495 4 6 0 0.384054 -1.414250 0.512190 5 1 0 0.088652 1.047848 1.507350 6 1 0 0.271703 2.498256 0.369849 7 1 0 1.843137 1.223059 -1.056885 8 1 0 1.843833 -1.222298 -1.056904 9 1 0 0.089313 -1.047407 1.507285 10 1 0 0.272832 -2.498227 0.370172 11 6 0 -1.455969 0.691174 -0.252044 12 1 0 -2.000840 1.240873 0.529933 13 1 0 -1.300685 1.241393 -1.191368 14 6 0 -1.456196 -0.691738 -0.252154 15 1 0 -1.300831 -1.241619 -1.191792 16 1 0 -2.000895 -1.241700 0.529690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765656 3.8580322 2.4538852 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 142.1981267419 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\jhootonDirect2.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) = 0.111654747427 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-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=2.97D-08 Max=2.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.30D-09 Max=5.89D-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 -- -1.36474 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53129 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16854 0.16980 0.18785 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169186 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890063 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.878545 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895411 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891971 0.000000 0.000000 0.000000 14 C 0.000000 4.212171 0.000000 0.000000 15 H 0.000000 0.000000 0.891981 0.000000 16 H 0.000000 0.000000 0.000000 0.895354 Mulliken charges: 1 1 C -0.169124 2 C -0.165107 3 C -0.165095 4 C -0.169186 5 H 0.109937 6 H 0.102349 7 H 0.121455 8 H 0.121464 9 H 0.109918 10 H 0.102382 11 C -0.212105 12 H 0.104589 13 H 0.108029 14 C -0.212171 15 H 0.108019 16 H 0.104646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043162 2 C -0.043652 3 C -0.043631 4 C 0.043115 11 C 0.000512 14 C 0.000494 APT charges: 1 1 C -0.032865 2 C -0.168909 3 C -0.168892 4 C -0.032883 5 H 0.044927 6 H 0.067308 7 H 0.101526 8 H 0.101539 9 H 0.044879 10 H 0.067320 11 C -0.129055 12 H 0.064577 13 H 0.052453 14 C -0.129062 15 H 0.052457 16 H 0.064644 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079369 2 C -0.067384 3 C -0.067353 4 C 0.079316 11 C -0.012025 14 C -0.011961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0004 Z= 0.1264 Tot= 0.5605 N-N= 1.421981267419D+02 E-N=-2.403639656004D+02 KE=-2.140083577620D+01 Exact polarizability: 66.772 0.003 74.364 -8.394 -0.001 41.020 Approx polarizability: 55.358 0.006 63.272 -7.301 -0.002 28.357 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 --- -956.2947 -3.0249 -0.0480 -0.0062 -0.0030 2.6671 Low frequencies --- 3.8191 147.3572 246.6003 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3280210 1.4038624 1.2378731 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 -- -956.2947 147.3568 246.6003 Red. masses -- 6.2237 1.9530 4.8549 Frc consts -- 3.3534 0.0250 0.1739 IR Inten -- 5.6156 0.2687 0.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 2 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 4 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 5 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 6 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 8 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 9 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 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 0.20 -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 -0.19 -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 -- 272.3603 389.4435 422.0922 Red. masses -- 2.8224 2.8247 2.0652 Frc consts -- 0.1234 0.2524 0.2168 IR Inten -- 0.4644 0.0433 2.4941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.09 -0.10 0.00 0.06 0.11 -0.03 0.12 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 4 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 5 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 7 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 8 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 9 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 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 -- 505.9820 629.5670 685.6393 Red. masses -- 3.5533 2.0819 1.0990 Frc consts -- 0.5360 0.4862 0.3044 IR Inten -- 0.8471 0.5513 1.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 0.01 2 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 3 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 4 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 5 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 6 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 7 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 8 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 9 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 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 -- 729.4292 816.7363 876.4881 Red. masses -- 1.1438 1.2527 1.0229 Frc consts -- 0.3586 0.4923 0.4630 IR Inten -- 20.2654 0.3660 0.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 5 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 6 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 9 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 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 -0.04 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 0.03 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 -- 916.2152 923.2391 938.6018 Red. masses -- 1.2154 1.1521 1.0718 Frc consts -- 0.6011 0.5786 0.5563 IR Inten -- 2.2675 29.2364 0.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 4 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 5 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 6 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 7 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 9 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 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 -0.03 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 -- 984.3639 992.4406 1046.4520 Red. masses -- 1.4585 1.2845 1.0830 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6366 2.4761 1.3736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 3 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 4 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 5 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 6 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 7 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 8 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 9 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 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 0.02 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 -- 1088.4691 1100.6368 1101.1537 Red. masses -- 1.5760 1.2114 1.3540 Frc consts -- 1.1001 0.8646 0.9673 IR Inten -- 0.1033 34.1374 1.1787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 -0.05 -0.01 -0.04 0.06 0.06 0.03 2 6 -0.02 -0.06 0.08 0.00 -0.02 0.03 -0.02 -0.03 0.01 3 6 0.02 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 4 6 0.04 0.09 0.05 -0.07 0.03 -0.05 -0.04 0.06 -0.01 5 1 0.37 -0.23 -0.02 0.29 0.02 0.08 -0.30 -0.19 -0.16 6 1 -0.21 0.11 0.36 0.20 0.04 0.12 -0.42 -0.01 -0.01 7 1 -0.01 -0.21 -0.02 -0.01 -0.07 -0.01 0.00 -0.13 -0.04 8 1 0.01 -0.21 0.02 -0.01 0.02 0.00 0.00 -0.14 0.04 9 1 -0.37 -0.22 0.02 0.37 -0.08 0.13 0.17 -0.17 0.12 10 1 0.21 0.11 -0.36 0.33 -0.04 0.12 0.32 0.01 -0.04 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 0.26 0.07 0.13 -0.33 -0.11 -0.16 13 1 0.19 0.01 0.04 0.29 0.10 0.10 -0.37 -0.06 -0.09 14 6 0.04 -0.01 0.01 -0.06 0.01 -0.03 -0.07 0.01 -0.02 15 1 -0.20 0.01 -0.04 0.40 -0.11 0.12 0.23 -0.02 0.05 16 1 -0.12 0.04 -0.06 0.35 -0.11 0.17 0.21 -0.08 0.10 22 23 24 A A A Frequencies -- 1170.7127 1208.3236 1268.0121 Red. masses -- 1.4779 1.1967 1.1692 Frc consts -- 1.1934 1.0295 1.1076 IR Inten -- 0.0809 0.2399 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 5 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 6 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 8 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 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 -- 1353.6828 1370.8016 1393.0726 Red. masses -- 1.1972 1.2477 1.1026 Frc consts -- 1.2925 1.3814 1.2607 IR Inten -- 0.0224 0.4075 0.7259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 4 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 5 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 6 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 7 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 8 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 9 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 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 -0.26 0.17 0.02 0.17 -0.12 13 1 -0.07 0.38 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 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 -- 1395.6189 1484.0613 1540.6568 Red. masses -- 1.1157 1.8388 3.7960 Frc consts -- 1.2803 2.3861 5.3087 IR Inten -- 0.2984 0.9735 3.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 2 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 4 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 5 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 6 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 7 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 8 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 9 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 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 -- 1689.6844 1720.4844 3144.5275 Red. masses -- 6.6518 8.8681 1.0979 Frc consts -- 11.1893 15.4661 6.3963 IR Inten -- 3.8877 0.0625 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 5 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.05 0.16 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 7 1 0.05 -0.36 0.01 0.07 -0.01 0.01 0.05 0.04 -0.06 8 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 9 1 -0.07 0.21 0.09 0.12 -0.17 0.01 0.05 -0.06 -0.16 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -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 0.38 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 -- 3149.3052 3150.7357 3174.0814 Red. masses -- 1.0938 1.0914 1.1088 Frc consts -- 6.3917 6.3832 6.5819 IR Inten -- 3.0128 0.7728 7.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.01 -0.04 -0.05 -0.01 0.03 0.04 0.00 0.00 0.00 5 1 -0.15 -0.17 0.50 -0.14 -0.16 0.48 0.00 0.00 0.01 6 1 0.04 -0.29 0.02 0.04 -0.29 0.02 0.01 -0.04 0.01 7 1 0.13 0.12 -0.17 0.19 0.17 -0.25 0.04 0.04 -0.05 8 1 0.15 -0.13 -0.19 -0.18 0.16 0.23 0.03 -0.03 -0.04 9 1 -0.16 0.19 0.54 0.13 -0.15 -0.43 0.00 0.00 0.02 10 1 0.04 0.32 0.02 -0.03 -0.26 -0.02 0.01 0.05 0.01 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.03 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 13 1 0.01 0.02 -0.03 -0.02 -0.07 0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.00 -0.01 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.34 16 1 0.02 0.02 -0.03 0.08 0.08 -0.11 -0.28 -0.30 0.39 37 38 39 A A A Frequencies -- 3174.6090 3183.4671 3186.9669 Red. masses -- 1.0852 1.0858 1.0505 Frc consts -- 6.4435 6.4836 6.2865 IR Inten -- 12.4515 42.3151 18.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 2 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 3 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 4 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.03 -0.07 6 1 0.03 -0.22 0.02 -0.01 0.10 0.00 0.01 -0.07 0.01 7 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.05 0.04 -0.06 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.05 -0.04 -0.06 9 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.07 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 -0.01 0.01 0.01 0.05 -0.05 -0.07 -0.19 0.18 0.28 13 1 0.00 -0.02 0.03 -0.01 -0.03 0.05 0.08 0.27 -0.48 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.01 -0.02 -0.01 0.03 0.05 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.20 -0.19 0.30 40 41 42 A A A Frequencies -- 3195.8427 3197.9101 3198.4671 Red. masses -- 1.0514 1.0548 1.0507 Frc consts -- 6.3270 6.3556 6.3331 IR Inten -- 1.2401 4.6388 41.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 5 1 -0.07 -0.10 0.24 -0.08 -0.12 0.28 0.07 0.10 -0.24 6 1 -0.05 0.43 -0.06 -0.06 0.58 -0.08 0.04 -0.42 0.06 7 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 8 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 9 1 0.07 -0.10 -0.24 -0.09 0.13 0.30 -0.06 0.09 0.21 10 1 0.05 0.44 0.06 -0.07 -0.62 -0.09 -0.04 -0.36 -0.05 11 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 1 0.15 -0.15 -0.23 -0.03 0.03 0.04 0.18 -0.18 -0.26 13 1 -0.06 -0.18 0.32 0.01 0.02 -0.03 -0.06 -0.19 0.34 14 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 -0.30 0.01 -0.04 -0.07 0.06 -0.18 -0.31 16 1 -0.15 -0.15 0.23 -0.05 -0.05 0.07 -0.17 -0.17 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 412.36471 467.78801 735.46277 X 0.99964 -0.00005 -0.02694 Y 0.00005 1.00000 0.00000 Z 0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37657 3.85803 2.45389 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.0 (Joules/Mol) 88.86831 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.01 354.80 391.87 560.32 607.30 (Kelvin) 727.99 905.81 986.48 1049.48 1175.10 1261.07 1318.23 1328.33 1350.44 1416.28 1427.90 1505.61 1566.06 1583.57 1584.31 1684.39 1738.51 1824.38 1947.65 1972.28 2004.32 2007.98 2135.23 2216.66 2431.08 2475.39 4524.27 4531.14 4533.20 4566.79 4567.55 4580.29 4585.33 4598.10 4601.07 4601.88 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 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= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 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 0.207874D-51 -51.682201 -119.002665 Total V=0 0.287507D+14 13.458649 30.989684 Vib (Bot) 0.527485D-64 -64.277790 -148.005081 Vib (Bot) 1 0.137708D+01 0.138960 0.319966 Vib (Bot) 2 0.792717D+00 -0.100882 -0.232289 Vib (Bot) 3 0.708724D+00 -0.149523 -0.344290 Vib (Bot) 4 0.461178D+00 -0.336132 -0.773972 Vib (Bot) 5 0.415332D+00 -0.381605 -0.878678 Vib (Bot) 6 0.323092D+00 -0.490674 -1.129819 Vib (V=0) 0.729558D+01 0.863060 1.987268 Vib (V=0) 1 0.196504D+01 0.293372 0.675515 Vib (V=0) 2 0.143723D+01 0.157526 0.362718 Vib (V=0) 3 0.136735D+01 0.135878 0.312872 Vib (V=0) 4 0.118021D+01 0.071959 0.165692 Vib (V=0) 5 0.115000D+01 0.060698 0.139762 Vib (V=0) 6 0.109531D+01 0.039535 0.091033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134832D+06 5.129792 11.811783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029544 0.000019395 -0.000003226 2 6 -0.000022326 0.000001259 -0.000022851 3 6 0.000066448 0.000000380 0.000028045 4 6 -0.000002478 -0.000000191 0.000008360 5 1 0.000029121 -0.000028190 -0.000038675 6 1 -0.000007220 0.000003472 0.000005922 7 1 -0.000000327 0.000000372 0.000005217 8 1 -0.000001415 0.000001220 -0.000002070 9 1 -0.000004812 0.000009234 -0.000004717 10 1 -0.000008173 -0.000001931 0.000006408 11 6 0.000035177 0.000039272 0.000022105 12 1 -0.000012502 0.000005957 0.000015793 13 1 0.000010408 -0.000009579 0.000021298 14 6 -0.000081106 -0.000081784 0.000007346 15 1 0.000029565 0.000052205 -0.000048926 16 1 -0.000000815 -0.000011089 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081784 RMS 0.000026955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063697 RMS 0.000011540 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 --- -0.10598 0.00225 0.00772 0.01100 0.01110 Eigenvalues --- 0.01301 0.01420 0.01538 0.01676 0.01778 Eigenvalues --- 0.02082 0.02295 0.02423 0.02647 0.03173 Eigenvalues --- 0.03533 0.04389 0.04689 0.05405 0.05878 Eigenvalues --- 0.07195 0.07417 0.08511 0.09319 0.10589 Eigenvalues --- 0.11573 0.11626 0.16260 0.27185 0.27547 Eigenvalues --- 0.31110 0.33057 0.34683 0.35442 0.35998 Eigenvalues --- 0.36383 0.36706 0.36888 0.45485 0.59947 Eigenvalues --- 0.61167 0.72672 Eigenvectors required to have negative eigenvalues: R11 R4 D44 R14 A17 1 0.27339 0.24712 0.22408 0.22165 -0.20979 R12 A21 D48 A5 A19 1 0.20728 0.20453 -0.19700 -0.18661 0.18225 Angle between quadratic step and forces= 57.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026154 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.08005 0.00003 0.00000 0.00010 0.00010 2.08015 R3 2.07662 0.00001 0.00000 -0.00002 -0.00002 2.07659 R4 4.53829 0.00002 0.00000 0.00111 0.00111 4.53940 R5 2.64079 0.00002 0.00000 0.00006 0.00006 2.64085 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.61137 -0.00004 0.00000 -0.00003 -0.00003 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.08012 -0.00001 0.00000 0.00002 0.00002 2.08015 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 4.54014 -0.00003 0.00000 -0.00074 -0.00074 4.53940 R12 4.47531 0.00001 0.00000 0.00097 0.00097 4.47628 R13 4.37445 0.00002 0.00000 0.00162 0.00162 4.37608 R14 4.47619 0.00000 0.00000 0.00009 0.00009 4.47628 R15 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R16 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R17 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R18 2.07821 -0.00006 0.00000 -0.00019 -0.00019 2.07801 R19 2.07907 0.00000 0.00000 0.00004 0.00004 2.07911 A1 2.11652 -0.00001 0.00000 -0.00037 -0.00037 2.11615 A2 2.09423 0.00000 0.00000 0.00015 0.00015 2.09438 A3 1.56590 0.00000 0.00000 -0.00027 -0.00027 1.56563 A4 2.00238 0.00001 0.00000 0.00027 0.00027 2.00265 A5 2.01495 0.00000 0.00000 0.00011 0.00011 2.01506 A6 1.47867 0.00000 0.00000 0.00013 0.00013 1.47880 A7 2.11520 -0.00002 0.00000 -0.00013 -0.00013 2.11507 A8 2.08812 0.00001 0.00000 0.00008 0.00008 2.08820 A9 2.06632 0.00001 0.00000 0.00003 0.00003 2.06635 A10 2.11501 0.00001 0.00000 0.00005 0.00005 2.11507 A11 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A12 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A13 2.11616 0.00001 0.00000 -0.00001 -0.00001 2.11615 A14 2.09446 -0.00001 0.00000 -0.00008 -0.00008 2.09438 A15 1.56590 -0.00001 0.00000 -0.00027 -0.00027 1.56563 A16 2.00256 0.00000 0.00000 0.00008 0.00008 2.00265 A17 2.01467 0.00000 0.00000 0.00040 0.00040 2.01506 A18 1.47890 0.00000 0.00000 -0.00010 -0.00010 1.47880 A19 1.10739 0.00000 0.00000 -0.00007 -0.00007 1.10732 A20 1.40206 -0.00001 0.00000 -0.00039 -0.00039 1.40167 A21 1.10768 -0.00001 0.00000 -0.00036 -0.00036 1.10732 A22 2.05686 0.00001 0.00000 0.00025 0.00025 2.05711 A23 1.72215 -0.00001 0.00000 -0.00054 -0.00054 1.72161 A24 2.01204 -0.00001 0.00000 -0.00004 -0.00004 2.01199 A25 2.09392 0.00002 0.00000 0.00032 0.00032 2.09424 A26 2.09477 -0.00001 0.00000 -0.00022 -0.00022 2.09455 A27 1.08052 0.00000 0.00000 -0.00013 -0.00013 1.08038 A28 1.72135 0.00000 0.00000 0.00025 0.00025 1.72161 A29 2.05714 0.00001 0.00000 -0.00003 -0.00003 2.05711 A30 1.28713 -0.00001 0.00000 -0.00001 -0.00001 1.28711 A31 2.09446 0.00001 0.00000 0.00009 0.00009 2.09455 A32 2.09428 -0.00001 0.00000 -0.00004 -0.00004 2.09424 A33 2.01217 -0.00001 0.00000 -0.00018 -0.00018 2.01199 A34 1.08039 0.00000 0.00000 0.00000 0.00000 1.08038 D1 0.60432 0.00000 0.00000 -0.00013 -0.00013 0.60419 D2 -2.71622 -0.00001 0.00000 -0.00029 -0.00029 -2.71651 D3 -2.95132 0.00000 0.00000 0.00007 0.00007 -2.95126 D4 0.01132 0.00000 0.00000 -0.00009 -0.00009 0.01123 D5 -1.48979 0.00001 0.00000 0.00005 0.00005 -1.48973 D6 1.47286 0.00000 0.00000 -0.00011 -0.00011 1.47275 D7 -1.74978 0.00001 0.00000 0.00016 0.00016 -1.74962 D8 -2.14225 0.00000 0.00000 0.00006 0.00006 -2.14219 D9 1.78553 0.00000 0.00000 -0.00001 -0.00001 1.78552 D10 1.39307 0.00000 0.00000 -0.00011 -0.00011 1.39295 D11 0.10754 0.00000 0.00000 -0.00037 -0.00037 0.10717 D12 -0.28493 -0.00001 0.00000 -0.00047 -0.00047 -0.28540 D13 1.94374 -0.00001 0.00000 0.00022 0.00022 1.94396 D14 -0.23659 0.00001 0.00000 0.00077 0.00077 -0.23582 D15 -2.24223 0.00000 0.00000 0.00040 0.00040 -2.24183 D16 0.00009 -0.00001 0.00000 -0.00009 -0.00009 0.00000 D17 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D18 -2.96473 0.00000 0.00000 0.00006 0.00006 -2.96467 D19 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D20 -0.60425 0.00000 0.00000 0.00006 0.00006 -0.60419 D21 2.95117 0.00000 0.00000 0.00008 0.00008 2.95126 D22 1.48939 0.00000 0.00000 0.00035 0.00035 1.48973 D23 2.71655 0.00000 0.00000 -0.00004 -0.00004 2.71651 D24 -0.01122 -0.00001 0.00000 -0.00001 -0.00001 -0.01123 D25 -1.47301 0.00000 0.00000 0.00025 0.00025 -1.47275 D26 1.74970 0.00000 0.00000 -0.00007 -0.00007 1.74962 D27 -1.78539 0.00000 0.00000 -0.00013 -0.00013 -1.78552 D28 -0.10716 0.00000 0.00000 -0.00001 -0.00001 -0.10717 D29 -1.94401 0.00000 0.00000 0.00004 0.00004 -1.94396 D30 0.23582 0.00000 0.00000 0.00000 0.00000 0.23582 D31 2.24174 0.00000 0.00000 0.00009 0.00009 2.24183 D32 -0.24174 0.00001 0.00000 0.00077 0.00077 -0.24097 D33 2.04058 0.00000 0.00000 0.00020 0.00020 2.04078 D34 -2.04042 -0.00002 0.00000 -0.00037 -0.00037 -2.04078 D35 0.24102 0.00000 0.00000 -0.00005 -0.00005 0.24097 D36 2.16853 -0.00001 0.00000 -0.00026 -0.00026 2.16827 D37 0.11149 0.00000 0.00000 -0.00037 -0.00037 0.11112 D38 1.58110 0.00000 0.00000 0.00018 0.00018 1.58128 D39 -1.98551 0.00001 0.00000 0.00040 0.00040 -1.98511 D40 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D41 -2.25715 -0.00001 0.00000 0.00005 0.00005 -2.25710 D42 1.32887 0.00000 0.00000 0.00042 0.00042 1.32929 D43 -1.32944 0.00001 0.00000 0.00015 0.00015 -1.32929 D44 2.69689 -0.00001 0.00000 -0.00009 -0.00009 2.69679 D45 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D46 2.25709 0.00001 0.00000 0.00001 0.00001 2.25710 D47 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D48 -2.69693 0.00000 0.00000 0.00014 0.00014 -2.69679 D49 -0.11114 0.00000 0.00000 0.00002 0.00002 -0.11112 D50 1.98464 0.00002 0.00000 0.00046 0.00046 1.98511 D51 -1.58142 0.00001 0.00000 0.00014 0.00014 -1.58128 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.025422D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1007 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,13) 2.4016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,15) 2.4025 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3682 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3149 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3687 -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) 1.0997 -DE/DX = -0.0001 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.2677 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9903 -DE/DX = 0.0 ! ! A3 A(2,1,13) 89.7195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.728 -DE/DX = 0.0 ! ! A5 A(5,1,13) 115.4482 -DE/DX = 0.0 ! ! A6 A(6,1,13) 84.7217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1919 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6406 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3913 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1812 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3958 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6445 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.2471 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.004 -DE/DX = 0.0 ! ! A15 A(3,4,15) 89.7195 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.7384 -DE/DX = 0.0 ! ! A17 A(9,4,15) 115.4318 -DE/DX = 0.0 ! ! A18 A(10,4,15) 84.735 -DE/DX = 0.0 ! ! A19 A(1,5,11) 63.4488 -DE/DX = 0.0 ! ! A20 A(1,5,12) 80.3322 -DE/DX = 0.0 ! ! A21 A(4,9,14) 63.4653 -DE/DX = 0.0 ! ! A22 A(5,11,13) 117.8493 -DE/DX = 0.0 ! ! A23 A(5,11,14) 98.6718 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2812 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9729 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0214 -DE/DX = 0.0 ! ! A27 A(1,13,11) 61.9091 -DE/DX = 0.0 ! ! A28 A(9,14,11) 98.6262 -DE/DX = 0.0 ! ! A29 A(9,14,15) 117.8654 -DE/DX = 0.0 ! ! A30 A(9,14,16) 73.747 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0036 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9934 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.289 -DE/DX = 0.0 ! ! A34 A(4,15,14) 61.9016 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 34.6248 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -155.6282 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -169.0983 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.6487 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -85.3584 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) 84.3886 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -100.2551 -DE/DX = 0.0 ! ! D8 D(2,1,5,12) -122.7417 -DE/DX = 0.0 ! ! D9 D(6,1,5,11) 102.3034 -DE/DX = 0.0 ! ! D10 D(6,1,5,12) 79.8168 -DE/DX = 0.0 ! ! D11 D(13,1,5,11) 6.1615 -DE/DX = 0.0 ! ! D12 D(13,1,5,12) -16.3251 -DE/DX = 0.0 ! ! D13 D(2,1,13,11) 111.3682 -DE/DX = 0.0 ! ! D14 D(5,1,13,11) -13.5555 -DE/DX = 0.0 ! ! D15 D(6,1,13,11) -128.4702 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0054 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 169.8626 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -169.8662 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.009 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -34.6207 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 169.0899 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 85.3355 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) 155.6467 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -0.6427 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -84.3971 -DE/DX = 0.0 ! ! D26 D(3,4,9,14) 100.2504 -DE/DX = 0.0 ! ! D27 D(10,4,9,14) -102.2951 -DE/DX = 0.0 ! ! D28 D(15,4,9,14) -6.1398 -DE/DX = 0.0 ! ! D29 D(3,4,15,14) -111.3833 -DE/DX = 0.0 ! ! D30 D(9,4,15,14) 13.5114 -DE/DX = 0.0 ! ! D31 D(10,4,15,14) 128.4421 -DE/DX = 0.0 ! ! D32 D(1,5,11,13) -13.8506 -DE/DX = 0.0 ! ! D33 D(1,5,11,14) 116.9165 -DE/DX = 0.0 ! ! D34 D(4,9,14,11) -116.9073 -DE/DX = 0.0 ! ! D35 D(4,9,14,15) 13.8094 -DE/DX = 0.0 ! ! D36 D(4,9,14,16) 124.2477 -DE/DX = 0.0 ! ! D37 D(5,11,13,1) 6.3877 -DE/DX = 0.0 ! ! D38 D(12,11,13,1) 90.5903 -DE/DX = 0.0 ! ! D39 D(14,11,13,1) -113.7611 -DE/DX = 0.0 ! ! D40 D(5,11,14,9) -0.0168 -DE/DX = 0.0 ! ! D41 D(5,11,14,15) -129.3253 -DE/DX = 0.0 ! ! D42 D(5,11,14,16) 76.1386 -DE/DX = 0.0 ! ! D43 D(12,11,14,9) -76.1712 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) 154.5202 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) -0.0158 -DE/DX = 0.0 ! ! D46 D(13,11,14,9) 129.3219 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0133 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -154.5227 -DE/DX = 0.0 ! ! D49 D(9,14,15,4) -6.368 -DE/DX = 0.0 ! ! D50 D(11,14,15,4) 113.7117 -DE/DX = 0.0 ! ! D51 D(16,14,15,4) -90.6085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|JRH111|31-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||jhoo tonDirect2||0,1|C,-0.4550558955,1.4730912081,-0.1856600671|C,-0.938097 6939,0.1784344907,-0.1773503488|C,-0.0711219468,-0.9175566312,-0.18104 55914|C,1.2999148669,-0.7452207163,-0.1930298999|H,0.4654910899,1.7359 370246,-0.7288684396|H,-1.1371285805,2.3150358333,-0.0026768672|H,-2.0 100355131,-0.002097234,0.0027222103|H,-0.4928777842,-1.9198997703,-0.0 036031252|H,1.76537405,0.0926566828,-0.7342959006|H,1.9631683963,-1.60 32329172,-0.0156738568|C,0.6670158914,1.4333974517,1.6113006565|H,1.05 33795889,2.4408732511,1.3962266233|H,-0.2569675003,1.4019877917,2.2066 591488|C,1.5253172612,0.3490748669,1.6082128261|H,1.283837087,-0.54512 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0.00000522,0.00000142,-0.00000122,0.00000207,0.00000481,-0.00000923,0. 00000472,0.00000817,0.00000193,-0.00000641,-0.00003518,-0.00003927,-0. 00002210,0.00001250,-0.00000596,-0.00001579,-0.00001041,0.00000958,-0. 00002130,0.00008111,0.00008178,-0.00000735,-0.00002957,-0.00005220,0.0 0004893,0.00000081,0.00001109,0.00000003|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 16:28:26 2013.