Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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\jhootonPreO pt_AM1.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ----------------- jhootonPreOpt_AM1 ----------------- 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. The following ModRedundant input section has been read: B 1 11 F B 4 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,5) 1.0976 estimate D2E/DX2 ! ! R3 R(1,6) 1.0977 estimate D2E/DX2 ! ! R4 R(1,11) 1.7 Frozen ! ! R5 R(1,13) 1.2363 estimate D2E/DX2 ! ! R6 R(2,3) 1.4495 estimate D2E/DX2 ! ! R7 R(2,7) 1.1053 estimate D2E/DX2 ! ! R8 R(3,4) 1.3351 estimate D2E/DX2 ! ! R9 R(3,8) 1.1053 estimate D2E/DX2 ! ! R10 R(4,9) 1.0976 estimate D2E/DX2 ! ! R11 R(4,10) 1.0977 estimate D2E/DX2 ! ! R12 R(4,14) 1.7058 Frozen ! ! R13 R(4,15) 1.2865 estimate D2E/DX2 ! ! R14 R(5,11) 1.2886 estimate D2E/DX2 ! ! R15 R(5,12) 1.3827 estimate D2E/DX2 ! ! R16 R(9,14) 1.3052 estimate D2E/DX2 ! ! R17 R(11,12) 1.0983 estimate D2E/DX2 ! ! R18 R(11,13) 1.0983 estimate D2E/DX2 ! ! R19 R(11,14) 1.326 estimate D2E/DX2 ! ! R20 R(14,15) 1.0983 estimate D2E/DX2 ! ! R21 R(14,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.1365 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9068 estimate D2E/DX2 ! ! A3 A(2,1,13) 80.235 estimate D2E/DX2 ! ! A4 A(5,1,6) 114.9567 estimate D2E/DX2 ! ! A5 A(5,1,13) 88.4898 estimate D2E/DX2 ! ! A6 A(6,1,13) 102.143 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.6627 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.8195 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.5178 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.663 estimate D2E/DX2 ! ! A11 A(2,3,8) 114.5181 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.8189 estimate D2E/DX2 ! ! A13 A(3,4,9) 123.1362 estimate D2E/DX2 ! ! A14 A(3,4,10) 121.9068 estimate D2E/DX2 ! ! A15 A(3,4,15) 81.7372 estimate D2E/DX2 ! ! A16 A(9,4,10) 114.957 estimate D2E/DX2 ! ! A17 A(9,4,15) 88.9725 estimate D2E/DX2 ! ! A18 A(10,4,15) 100.0075 estimate D2E/DX2 ! ! A19 A(1,5,11) 90.5014 estimate D2E/DX2 ! ! A20 A(1,5,12) 118.3444 estimate D2E/DX2 ! ! A21 A(4,9,14) 90.0261 estimate D2E/DX2 ! ! A22 A(5,11,13) 85.843 estimate D2E/DX2 ! ! A23 A(5,11,14) 112.2744 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.5476 estimate D2E/DX2 ! ! A25 A(12,11,14) 122.725 estimate D2E/DX2 ! ! A26 A(13,11,14) 122.7274 estimate D2E/DX2 ! ! A27 A(1,13,11) 93.2792 estimate D2E/DX2 ! ! A28 A(9,14,11) 107.7196 estimate D2E/DX2 ! ! A29 A(9,14,15) 87.9876 estimate D2E/DX2 ! ! A30 A(9,14,16) 72.9043 estimate D2E/DX2 ! ! A31 A(11,14,15) 122.725 estimate D2E/DX2 ! ! A32 A(11,14,16) 122.7274 estimate D2E/DX2 ! ! A33 A(15,14,16) 114.5476 estimate D2E/DX2 ! ! A34 A(4,15,14) 90.9778 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -81.7042 estimate D2E/DX2 ! ! D6 D(13,1,2,7) 98.2958 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -67.6498 estimate D2E/DX2 ! ! D8 D(2,1,5,12) -109.0849 estimate D2E/DX2 ! ! D9 D(6,1,5,11) 112.3502 estimate D2E/DX2 ! ! D10 D(6,1,5,12) 70.9151 estimate D2E/DX2 ! ! D11 D(13,1,5,11) 9.6512 estimate D2E/DX2 ! ! D12 D(13,1,5,12) -31.7839 estimate D2E/DX2 ! ! D13 D(2,1,13,11) 112.6525 estimate D2E/DX2 ! ! D14 D(5,1,13,11) -11.3619 estimate D2E/DX2 ! ! D15 D(6,1,13,11) -126.5801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D19 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 83.3134 estimate D2E/DX2 ! ! D23 D(8,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,10) 0.0 estimate D2E/DX2 ! ! D25 D(8,3,4,15) -96.6866 estimate D2E/DX2 ! ! D26 D(3,4,9,14) 69.531 estimate D2E/DX2 ! ! D27 D(10,4,9,14) -110.469 estimate D2E/DX2 ! ! D28 D(15,4,9,14) -9.9035 estimate D2E/DX2 ! ! D29 D(3,4,15,14) -111.9195 estimate D2E/DX2 ! ! D30 D(9,4,15,14) 11.7952 estimate D2E/DX2 ! ! D31 D(10,4,15,14) 126.9687 estimate D2E/DX2 ! ! D32 D(1,5,11,13) -10.9023 estimate D2E/DX2 ! ! D33 D(1,5,11,14) 112.878 estimate D2E/DX2 ! ! D34 D(4,9,14,11) -112.1973 estimate D2E/DX2 ! ! D35 D(4,9,14,15) 11.6275 estimate D2E/DX2 ! ! D36 D(4,9,14,16) 128.0975 estimate D2E/DX2 ! ! D37 D(5,11,13,1) 9.6829 estimate D2E/DX2 ! ! D38 D(12,11,13,1) 75.7887 estimate D2E/DX2 ! ! D39 D(14,11,13,1) -104.2113 estimate D2E/DX2 ! ! D40 D(5,11,14,9) -0.5009 estimate D2E/DX2 ! ! D41 D(5,11,14,15) -99.7951 estimate D2E/DX2 ! ! D42 D(5,11,14,16) 80.2049 estimate D2E/DX2 ! ! D43 D(12,11,14,9) -80.7059 estimate D2E/DX2 ! ! D44 D(12,11,14,15) -180.0 estimate D2E/DX2 ! ! D45 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D46 D(13,11,14,9) 99.2941 estimate D2E/DX2 ! ! D47 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D48 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D49 D(9,14,15,4) -9.9031 estimate D2E/DX2 ! ! D50 D(11,14,15,4) 99.9388 estimate D2E/DX2 ! ! D51 D(16,14,15,4) -80.0612 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. 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 ********************************************************************** 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 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 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 -0.057450600 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129773534 RMS 0.036500356 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01568 0.01827 0.02179 0.02581 0.02624 Eigenvalues --- 0.03384 0.03956 0.04181 0.04255 0.05035 Eigenvalues --- 0.05371 0.05775 0.06995 0.08019 0.09432 Eigenvalues --- 0.10736 0.11248 0.11633 0.12155 0.15109 Eigenvalues --- 0.16000 0.16000 0.16059 0.16833 0.17545 Eigenvalues --- 0.19592 0.25034 0.26416 0.26610 0.28163 Eigenvalues --- 0.29490 0.33106 0.33106 0.33867 0.33939 Eigenvalues --- 0.33940 0.35260 0.53192 0.53579 0.59337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03926686D-01 EMin= 1.56801846D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.03671933 RMS(Int)= 0.00121455 Iteration 2 RMS(Cart)= 0.00068382 RMS(Int)= 0.00071439 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00071439 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00003159 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00003582 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00003873 Iteration 5 RMS(Cart)= 0.00000207 RMS(Int)= 0.00004051 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00004155 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.12797 0.00000 0.07763 0.07793 2.60083 R2 2.07422 0.05268 0.00000 0.01040 0.01080 2.08502 R3 2.07432 0.00942 0.00000 0.00894 0.00894 2.08327 R4 3.21253 0.10212 0.00000 0.00000 -0.00001 3.21253 R5 2.33618 0.12977 0.00000 0.10524 0.10577 2.44196 R6 2.73911 -0.03838 0.00000 -0.04848 -0.04816 2.69096 R7 2.08865 -0.00043 0.00000 -0.00042 -0.00042 2.08824 R8 2.52290 0.12012 0.00000 0.07216 0.07222 2.59512 R9 2.08866 -0.00056 0.00000 -0.00054 -0.00054 2.08812 R10 2.07422 0.04015 0.00000 0.00312 0.00356 2.07778 R11 2.07432 0.00889 0.00000 0.00845 0.00845 2.08277 R12 3.22347 0.10483 0.00000 0.00000 0.00000 3.22346 R13 2.43116 0.12512 0.00000 0.09915 0.09963 2.53079 R14 2.43507 0.07016 0.00000 0.04513 0.04539 2.48046 R15 2.61294 0.04669 0.00000 0.05065 0.05028 2.66322 R16 2.46651 0.08923 0.00000 0.06581 0.06576 2.53227 R17 2.07557 0.00673 0.00000 0.01495 0.01489 2.09046 R18 2.07555 0.04512 0.00000 0.00760 0.00763 2.08317 R19 2.50580 0.10131 0.00000 0.07536 0.07504 2.58084 R20 2.07557 0.04139 0.00000 0.00592 0.00560 2.08117 R21 2.07555 0.02371 0.00000 0.02255 0.02255 2.09809 A1 2.14914 0.02386 0.00000 0.05290 0.05141 2.20055 A2 2.12768 -0.01336 0.00000 -0.02553 -0.02612 2.10155 A3 1.40036 0.04652 0.00000 0.06866 0.06698 1.46734 A4 2.00637 -0.01050 0.00000 -0.02737 -0.02756 1.97881 A5 1.54444 -0.01233 0.00000 0.02502 0.02356 1.56800 A6 1.78273 -0.01011 0.00000 -0.02558 -0.02483 1.75790 A7 2.19323 -0.01000 0.00000 -0.03124 -0.03071 2.16252 A8 2.09125 0.00549 0.00000 0.01632 0.01599 2.10724 A9 1.99871 0.00451 0.00000 0.01493 0.01460 2.01332 A10 2.19323 -0.00893 0.00000 -0.03064 -0.03035 2.16288 A11 1.99872 0.00409 0.00000 0.01478 0.01460 2.01332 A12 2.09123 0.00485 0.00000 0.01586 0.01566 2.10690 A13 2.14913 0.02233 0.00000 0.04760 0.04508 2.19422 A14 2.12768 -0.01254 0.00000 -0.02358 -0.02437 2.10331 A15 1.42658 0.04961 0.00000 0.07059 0.06888 1.49547 A16 2.00638 -0.00979 0.00000 -0.02402 -0.02428 1.98210 A17 1.55286 -0.00691 0.00000 0.03302 0.03170 1.58456 A18 1.74546 -0.00956 0.00000 -0.02179 -0.02109 1.72437 A19 1.57955 0.00902 0.00000 -0.02624 -0.02612 1.55343 A20 2.06550 0.00782 0.00000 -0.00963 -0.00914 2.05636 A21 1.57125 0.00673 0.00000 -0.03301 -0.03266 1.53859 A22 1.49824 0.01913 0.00000 0.05251 0.05220 1.55045 A23 1.95956 -0.01472 0.00000 -0.02868 -0.02803 1.93153 A24 1.99923 0.00850 0.00000 0.02473 0.02444 2.02367 A25 2.14196 0.00503 0.00000 -0.01126 -0.01164 2.13031 A26 2.14200 -0.01353 0.00000 -0.01347 -0.01315 2.12885 A27 1.62803 -0.01864 0.00000 -0.05683 -0.05551 1.57252 A28 1.88006 -0.01523 0.00000 -0.02831 -0.02770 1.85236 A29 1.53567 0.00983 0.00000 0.04708 0.04681 1.58248 A30 1.27242 0.01712 0.00000 0.02343 0.02305 1.29547 A31 2.14196 -0.00908 0.00000 -0.00511 -0.00490 2.13705 A32 2.14200 -0.00140 0.00000 -0.01232 -0.01223 2.12977 A33 1.99923 0.01048 0.00000 0.01743 0.01629 2.01552 A34 1.58786 -0.01157 0.00000 -0.05096 -0.04986 1.53800 D1 0.00000 0.02160 0.00000 0.06830 0.06887 0.06887 D2 3.14159 0.01382 0.00000 0.05101 0.05189 -3.08970 D3 3.14159 -0.00602 0.00000 -0.00851 -0.00846 3.13314 D4 0.00000 -0.01380 0.00000 -0.02580 -0.02544 -0.02544 D5 -1.42601 0.01126 0.00000 0.00488 0.00331 -1.42270 D6 1.71558 0.00348 0.00000 -0.01241 -0.01368 1.70191 D7 -1.18071 -0.03819 0.00000 -0.07855 -0.07954 -1.26025 D8 -1.90389 -0.01873 0.00000 -0.04941 -0.05013 -1.95402 D9 1.96088 -0.01232 0.00000 -0.00663 -0.00690 1.95399 D10 1.23770 0.00713 0.00000 0.02251 0.02252 1.26022 D11 0.16845 0.00548 0.00000 0.01199 0.01191 0.18035 D12 -0.55473 0.02493 0.00000 0.04113 0.04133 -0.51341 D13 1.96616 0.01270 0.00000 0.02189 0.02346 1.98962 D14 -0.19830 -0.00766 0.00000 -0.01655 -0.01691 -0.21521 D15 -2.20924 0.00661 0.00000 0.00772 0.00810 -2.20114 D16 0.00000 -0.00361 0.00000 -0.00378 -0.00359 -0.00359 D17 3.14159 -0.00909 0.00000 -0.01847 -0.01801 3.12358 D18 3.14159 0.00381 0.00000 0.01271 0.01256 -3.12903 D19 0.00000 -0.00167 0.00000 -0.00198 -0.00186 -0.00186 D20 0.00000 -0.02952 0.00000 -0.08001 -0.08052 -0.08052 D21 3.14159 0.01045 0.00000 0.01616 0.01618 -3.12542 D22 1.45409 -0.00944 0.00000 -0.00290 -0.00110 1.45299 D23 3.14159 -0.02378 0.00000 -0.06460 -0.06537 3.07622 D24 0.00000 0.01619 0.00000 0.03156 0.03133 0.03133 D25 -1.68750 -0.00370 0.00000 0.01251 0.01406 -1.67344 D26 1.21354 0.04929 0.00000 0.09349 0.09475 1.30830 D27 -1.92805 0.01187 0.00000 0.00344 0.00388 -1.92417 D28 -0.17285 -0.00262 0.00000 -0.00677 -0.00675 -0.17959 D29 -1.95336 -0.01165 0.00000 -0.02102 -0.02258 -1.97595 D30 0.20587 0.00648 0.00000 0.01289 0.01324 0.21910 D31 2.21602 -0.00537 0.00000 -0.00676 -0.00725 2.20877 D32 -0.19028 -0.01239 0.00000 -0.02095 -0.02162 -0.21190 D33 1.97009 -0.02147 0.00000 -0.01774 -0.01874 1.95136 D34 -1.95821 0.01821 0.00000 0.00886 0.00972 -1.94850 D35 0.20294 0.00948 0.00000 0.01556 0.01602 0.21896 D36 2.23572 0.01378 0.00000 0.01260 0.01385 2.24957 D37 0.16900 0.00563 0.00000 0.01121 0.01153 0.18053 D38 1.32276 0.01146 0.00000 0.04058 0.04114 1.36391 D39 -1.81883 0.01333 0.00000 0.01335 0.01325 -1.80558 D40 -0.00874 -0.00846 0.00000 -0.00608 -0.00606 -0.01481 D41 -1.74175 -0.00627 0.00000 -0.04347 -0.04346 -1.78521 D42 1.39984 0.00281 0.00000 0.00259 0.00267 1.40251 D43 -1.40858 0.00067 0.00000 0.00493 0.00481 -1.40377 D44 3.14159 0.00285 0.00000 -0.03247 -0.03258 3.10901 D45 0.00000 0.01194 0.00000 0.01359 0.01354 0.01354 D46 1.73301 -0.00135 0.00000 0.03437 0.03441 1.76742 D47 0.00000 0.00083 0.00000 -0.00303 -0.00299 -0.00299 D48 3.14159 0.00992 0.00000 0.04304 0.04314 -3.09846 D49 -0.17284 -0.00240 0.00000 -0.00620 -0.00646 -0.17930 D50 1.74426 -0.01592 0.00000 -0.00972 -0.00935 1.73491 D51 -1.39733 -0.02432 0.00000 -0.05232 -0.05267 -1.45000 Item Value Threshold Converged? Maximum Force 0.119772 0.000450 NO RMS Force 0.029730 0.000300 NO Maximum Displacement 0.139101 0.001800 NO RMS Displacement 0.036552 0.001200 NO Predicted change in Energy=-9.292633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503646 1.523557 0.067814 2 6 0 -0.921040 0.212610 0.030331 3 6 0 -0.036189 -0.903091 0.033334 4 6 0 1.332403 -0.795772 0.069864 5 1 0 0.542465 1.873406 0.042722 6 1 0 -1.239732 2.344130 0.055161 7 1 0 -1.997339 -0.037085 0.011276 8 1 0 -0.524408 -1.894255 0.018131 9 1 0 1.904028 0.142572 0.028826 10 1 0 1.965040 -1.698150 0.054822 11 6 0 0.694293 1.435590 1.270808 12 1 0 1.062296 2.476756 1.205442 13 1 0 -0.399234 1.313874 1.338633 14 6 0 1.544099 0.366866 1.299967 15 1 0 1.186052 -0.670254 1.395148 16 1 0 2.647081 0.490744 1.272228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376301 0.000000 3 C 2.471502 1.423993 0.000000 4 C 2.958102 2.469089 1.373279 0.000000 5 H 1.103346 2.213649 2.836171 2.783748 0.000000 6 H 1.102417 2.155356 3.463154 4.058950 1.843356 7 H 2.161000 1.105049 2.143959 3.415585 3.178297 8 H 3.418236 2.143908 1.104986 2.158028 3.915877 9 H 2.775884 2.825936 2.204059 1.099513 2.202234 10 H 4.058814 3.461366 2.153485 1.102153 3.844461 11 C 1.699997 2.375660 2.744881 2.613126 1.312604 12 H 2.157535 3.231232 3.742175 3.474469 1.409316 13 H 1.292227 1.787937 2.598181 3.009809 1.696838 14 C 2.655069 2.777171 2.390494 1.705784 2.203089 15 H 3.070782 2.661205 1.844621 1.339236 2.951859 16 H 3.527661 3.788291 3.267655 2.197540 2.802294 6 7 8 9 10 6 H 0.000000 7 H 2.499216 0.000000 8 H 4.298484 2.370370 0.000000 9 H 3.838069 3.905541 3.169555 0.000000 10 H 5.158545 4.296682 2.497429 1.841916 0.000000 11 C 2.458393 3.316636 3.760624 2.162839 3.593570 12 H 2.576833 4.136037 4.799278 2.746152 4.423654 13 H 1.848017 2.478086 3.471525 2.896991 4.038595 14 C 3.634396 3.790210 3.321821 1.340021 2.447829 15 H 4.094692 3.528454 2.513966 1.744423 1.860072 16 H 4.474775 4.841409 4.161648 1.489765 2.595864 11 12 13 14 15 11 C 0.000000 12 H 1.106222 0.000000 13 H 1.102368 1.872459 0.000000 14 C 1.365720 2.166265 2.162143 0.000000 15 H 2.166072 3.155151 2.540293 1.101306 0.000000 16 H 2.169359 2.541702 3.156261 1.110263 1.870195 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 1.492675 -0.088377 0.375714 2 6 0 0.765725 -1.153369 -0.105474 3 6 0 -0.657063 -1.211577 -0.099019 4 6 0 -1.462734 -0.213560 0.391646 5 1 0 1.082090 0.807247 0.872352 6 1 0 2.594614 -0.107563 0.349515 7 1 0 1.273221 -2.030656 -0.545869 8 1 0 -1.095186 -2.126684 -0.536765 9 1 0 -1.117466 0.701035 0.894871 10 1 0 -2.559271 -0.324304 0.382492 11 6 0 0.619980 1.210777 -0.288056 12 1 0 1.176038 2.037874 0.191981 13 1 0 1.233936 0.436364 -0.776480 14 6 0 -0.744985 1.168448 -0.304479 15 1 0 -1.305149 0.363951 -0.806352 16 1 0 -1.364411 1.968689 0.152259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2529105 4.5698952 2.6909961 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 149.1713410413 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000539 -0.000274 -0.005434 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.489497284555 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 -0.052294638 0.008862235 -0.088202575 2 6 -0.010281162 -0.088678980 -0.051745819 3 6 -0.087110702 0.012275227 -0.048170015 4 6 0.002800609 -0.045894523 -0.078002835 5 1 0.017504562 0.030534291 -0.124858442 6 1 -0.002739971 0.003665020 -0.001100778 7 1 0.001842116 0.003843754 -0.000369423 8 1 0.004003675 0.000870821 -0.000133098 9 1 0.031551059 0.009459478 -0.118492550 10 1 0.002446770 -0.003702072 -0.001607868 11 6 0.035592069 0.047379993 0.099821429 12 1 0.021170057 0.012474070 0.035054870 13 1 -0.022998029 0.000152335 0.135368201 14 6 0.051111595 0.012209938 0.088401828 15 1 -0.002999253 -0.018326344 0.124357709 16 1 0.010401245 0.014874758 0.029679365 ------------------------------------------------------------------- Cartesian Forces: Max 0.135368201 RMS 0.052696052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105834504 RMS 0.026212912 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.01D-02 DEPred=-9.29D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1366D+00 Trust test= 9.70D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07120773 RMS(Int)= 0.00537687 Iteration 2 RMS(Cart)= 0.00249092 RMS(Int)= 0.00418164 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00418163 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00418163 Iteration 1 RMS(Cart)= 0.00005299 RMS(Int)= 0.00007069 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00007893 Iteration 3 RMS(Cart)= 0.00001650 RMS(Int)= 0.00008939 Iteration 4 RMS(Cart)= 0.00000921 RMS(Int)= 0.00009647 Iteration 5 RMS(Cart)= 0.00000514 RMS(Int)= 0.00010073 Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00010320 Iteration 7 RMS(Cart)= 0.00000161 RMS(Int)= 0.00010460 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00010539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60083 0.06454 0.15585 0.00000 0.15730 2.75814 R2 2.08502 0.03742 0.02160 0.00000 0.02344 2.10846 R3 2.08327 0.00457 0.01789 0.00000 0.01789 2.10115 R4 3.21253 0.07600 -0.00001 0.00000 0.00000 3.21253 R5 2.44196 0.10583 0.21154 0.00000 0.21416 2.65611 R6 2.69096 -0.03574 -0.09631 0.00000 -0.09480 2.59616 R7 2.08824 -0.00266 -0.00083 0.00000 -0.00083 2.08741 R8 2.59512 0.06344 0.14445 0.00000 0.14453 2.73965 R9 2.08812 -0.00255 -0.00108 0.00000 -0.00108 2.08705 R10 2.07778 0.02694 0.00711 0.00000 0.00928 2.08706 R11 2.08277 0.00446 0.01689 0.00000 0.01689 2.09966 R12 3.22346 0.07794 -0.00001 0.00000 0.00000 3.22346 R13 2.53079 0.10324 0.19925 0.00000 0.20137 2.73216 R14 2.48046 0.06202 0.09078 0.00000 0.09149 2.57196 R15 2.66322 0.04169 0.10056 0.00000 0.09782 2.76104 R16 2.53227 0.08088 0.13152 0.00000 0.13072 2.66299 R17 2.09046 0.00263 0.02978 0.00000 0.02961 2.12007 R18 2.08317 0.03050 0.01525 0.00000 0.01439 2.09757 R19 2.58084 0.05748 0.15008 0.00000 0.14857 2.72941 R20 2.08117 0.02582 0.01120 0.00000 0.00869 2.08986 R21 2.09809 0.01125 0.04509 0.00000 0.04509 2.14318 A1 2.20055 0.01132 0.10282 0.00000 0.09297 2.29352 A2 2.10155 -0.00731 -0.05224 0.00000 -0.05450 2.04705 A3 1.46734 0.02954 0.13395 0.00000 0.12247 1.58981 A4 1.97881 -0.00513 -0.05512 0.00000 -0.05572 1.92309 A5 1.56800 -0.00656 0.04713 0.00000 0.03854 1.60655 A6 1.75790 -0.00827 -0.04966 0.00000 -0.04495 1.71296 A7 2.16252 -0.00223 -0.06142 0.00000 -0.05774 2.10478 A8 2.10724 -0.00239 0.03199 0.00000 0.02983 2.13707 A9 2.01332 0.00453 0.02921 0.00000 0.02704 2.04036 A10 2.16288 -0.00157 -0.06070 0.00000 -0.05840 2.10448 A11 2.01332 0.00404 0.02919 0.00000 0.02787 2.04119 A12 2.10690 -0.00252 0.03133 0.00000 0.02983 2.13672 A13 2.19422 0.00899 0.09017 0.00000 0.07436 2.26858 A14 2.10331 -0.00681 -0.04874 0.00000 -0.05217 2.05113 A15 1.49547 0.03108 0.13777 0.00000 0.12633 1.62179 A16 1.98210 -0.00440 -0.04856 0.00000 -0.04952 1.93258 A17 1.58456 -0.00075 0.06339 0.00000 0.05574 1.64030 A18 1.72437 -0.00733 -0.04219 0.00000 -0.03765 1.68671 A19 1.55343 0.00312 -0.05224 0.00000 -0.05093 1.50249 A20 2.05636 0.00011 -0.01828 0.00000 -0.01552 2.04084 A21 1.53859 -0.00036 -0.06533 0.00000 -0.06299 1.47560 A22 1.55045 0.01722 0.10441 0.00000 0.10257 1.65302 A23 1.93153 -0.01261 -0.05605 0.00000 -0.05219 1.87934 A24 2.02367 0.00723 0.04888 0.00000 0.04711 2.07078 A25 2.13031 0.00179 -0.02328 0.00000 -0.02576 2.10456 A26 2.12885 -0.00905 -0.02630 0.00000 -0.02441 2.10444 A27 1.57252 -0.01540 -0.11101 0.00000 -0.10371 1.46881 A28 1.85236 -0.01274 -0.05540 0.00000 -0.05190 1.80046 A29 1.58248 0.01062 0.09361 0.00000 0.09213 1.67461 A30 1.29547 0.01451 0.04610 0.00000 0.04383 1.33930 A31 2.13705 -0.00624 -0.00981 0.00000 -0.00876 2.12829 A32 2.12977 -0.00315 -0.02446 0.00000 -0.02417 2.10560 A33 2.01552 0.00899 0.03258 0.00000 0.02588 2.04140 A34 1.53800 -0.01037 -0.09973 0.00000 -0.09377 1.44423 D1 0.06887 0.01671 0.13775 0.00000 0.14096 0.20983 D2 -3.08970 0.01089 0.10378 0.00000 0.10892 -2.98078 D3 3.13314 -0.00267 -0.01691 0.00000 -0.01627 3.11687 D4 -0.02544 -0.00848 -0.05088 0.00000 -0.04830 -0.07374 D5 -1.42270 0.00490 0.00661 0.00000 -0.00274 -1.42544 D6 1.70191 -0.00092 -0.02735 0.00000 -0.03477 1.66714 D7 -1.26025 -0.02890 -0.15909 0.00000 -0.16446 -1.42471 D8 -1.95402 -0.01034 -0.10025 0.00000 -0.10404 -2.05806 D9 1.95399 -0.01055 -0.01379 0.00000 -0.01523 1.93876 D10 1.26022 0.00801 0.04504 0.00000 0.04519 1.30541 D11 0.18035 0.00182 0.02382 0.00000 0.02266 0.20302 D12 -0.51341 0.02039 0.08265 0.00000 0.08308 -0.43033 D13 1.98962 0.00546 0.04693 0.00000 0.05499 2.04461 D14 -0.21521 -0.00445 -0.03382 0.00000 -0.03533 -0.25055 D15 -2.20114 0.00280 0.01620 0.00000 0.01805 -2.18309 D16 -0.00359 -0.00344 -0.00719 0.00000 -0.00573 -0.00932 D17 3.12358 -0.00702 -0.03602 0.00000 -0.03310 3.09048 D18 -3.12903 0.00215 0.02512 0.00000 0.02450 -3.10453 D19 -0.00186 -0.00143 -0.00372 0.00000 -0.00287 -0.00473 D20 -0.08052 -0.02347 -0.16105 0.00000 -0.16323 -0.24375 D21 -3.12542 0.00677 0.03235 0.00000 0.03185 -3.09356 D22 1.45299 -0.00286 -0.00220 0.00000 0.00800 1.46099 D23 3.07622 -0.01976 -0.13074 0.00000 -0.13425 2.94197 D24 0.03133 0.01048 0.06267 0.00000 0.06083 0.09216 D25 -1.67344 0.00085 0.02811 0.00000 0.03698 -1.63647 D26 1.30830 0.03766 0.18951 0.00000 0.19544 1.50374 D27 -1.92417 0.00906 0.00776 0.00000 0.01005 -1.91412 D28 -0.17959 0.00030 -0.01349 0.00000 -0.01284 -0.19244 D29 -1.97595 -0.00387 -0.04517 0.00000 -0.05335 -2.02930 D30 0.21910 0.00405 0.02647 0.00000 0.02796 0.24706 D31 2.20877 -0.00116 -0.01450 0.00000 -0.01696 2.19181 D32 -0.21190 -0.00824 -0.04323 0.00000 -0.04700 -0.25890 D33 1.95136 -0.01343 -0.03747 0.00000 -0.04270 1.90866 D34 -1.94850 0.01149 0.01943 0.00000 0.02392 -1.92458 D35 0.21896 0.00598 0.03205 0.00000 0.03452 0.25349 D36 2.24957 0.01026 0.02769 0.00000 0.03456 2.28413 D37 0.18053 0.00236 0.02305 0.00000 0.02473 0.20525 D38 1.36391 0.00921 0.08229 0.00000 0.08589 1.44980 D39 -1.80558 0.00827 0.02651 0.00000 0.02568 -1.77990 D40 -0.01481 -0.00619 -0.01212 0.00000 -0.01202 -0.02682 D41 -1.78521 -0.00790 -0.08692 0.00000 -0.08702 -1.87223 D42 1.40251 0.00305 0.00534 0.00000 0.00568 1.40819 D43 -1.40377 0.00130 0.00963 0.00000 0.00892 -1.39485 D44 3.10901 -0.00041 -0.06517 0.00000 -0.06609 3.04292 D45 0.01354 0.01054 0.02709 0.00000 0.02662 0.04016 D46 1.76742 0.00222 0.06881 0.00000 0.06914 1.83656 D47 -0.00299 0.00051 -0.00598 0.00000 -0.00586 -0.00885 D48 -3.09846 0.01146 0.08627 0.00000 0.08684 -3.01161 D49 -0.17930 0.00012 -0.01291 0.00000 -0.01414 -0.19344 D50 1.73491 -0.00957 -0.01870 0.00000 -0.01628 1.71863 D51 -1.45000 -0.02012 -0.10534 0.00000 -0.10695 -1.55695 Item Value Threshold Converged? Maximum Force 0.068468 0.000450 NO RMS Force 0.020953 0.000300 NO Maximum Displacement 0.268945 0.001800 NO RMS Displacement 0.070744 0.001200 NO Predicted change in Energy=-9.455730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470345 1.484052 0.083714 2 6 0 -0.989028 0.124465 -0.029226 3 6 0 -0.135939 -0.952363 -0.020356 4 6 0 1.296452 -0.757596 0.089781 5 1 0 0.567824 1.886290 0.010871 6 1 0 -1.207491 2.315611 0.046233 7 1 0 -2.070463 -0.094997 -0.079193 8 1 0 -0.595896 -1.955692 -0.059182 9 1 0 1.899000 0.160309 -0.029119 10 1 0 1.942325 -1.660564 0.044849 11 6 0 0.708826 1.499635 1.308173 12 1 0 1.108230 2.542353 1.199272 13 1 0 -0.378929 1.361792 1.480953 14 6 0 1.605974 0.368000 1.333536 15 1 0 1.246806 -0.659080 1.531363 16 1 0 2.728819 0.519284 1.282838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459542 0.000000 3 C 2.461458 1.373827 0.000000 4 C 2.854223 2.452675 1.449761 0.000000 5 H 1.115749 2.351473 2.924758 2.743584 0.000000 6 H 1.111882 2.203302 3.439813 3.964370 1.826831 7 H 2.253955 1.104609 2.116819 3.435652 3.300631 8 H 3.444999 2.117192 1.104417 2.244683 4.014969 9 H 2.716398 2.888250 2.319286 1.104423 2.180054 10 H 3.963722 3.432878 2.196584 1.111091 3.804022 11 C 1.699996 2.561726 2.913917 2.631515 1.361020 12 H 2.203718 3.428394 3.904931 3.486554 1.461080 13 H 1.405554 2.045443 2.769167 3.038760 1.825536 14 C 2.668094 2.941167 2.571116 1.705782 2.265481 15 H 3.104401 2.836959 2.099006 1.445796 3.041680 16 H 3.550116 3.962295 3.474319 2.259531 2.855960 6 7 8 9 10 6 H 0.000000 7 H 2.563491 0.000000 8 H 4.316155 2.374222 0.000000 9 H 3.781705 3.977979 3.271523 0.000000 10 H 5.072604 4.309159 2.557438 1.822890 0.000000 11 C 2.435279 3.491717 3.938431 2.235768 3.619996 12 H 2.596820 4.323676 4.971937 2.794350 4.437671 13 H 1.911729 2.723523 3.663985 2.985437 4.072499 14 C 3.655944 3.965647 3.491050 1.409194 2.426709 15 H 4.132550 3.730462 2.758003 1.879324 1.922613 16 H 4.500058 5.026487 4.356633 1.593328 2.627342 11 12 13 14 15 11 C 0.000000 12 H 1.121892 0.000000 13 H 1.109984 1.919560 0.000000 14 C 1.444340 2.234634 2.224679 0.000000 15 H 2.235908 3.221593 2.594123 1.105907 0.000000 16 H 2.245463 2.593473 3.226014 1.134124 1.909625 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 1.430558 0.186264 0.364539 2 6 0 0.956894 -1.112769 -0.102815 3 6 0 -0.384270 -1.410543 -0.099558 4 6 0 -1.353152 -0.444087 0.379022 5 1 0 0.913368 1.004272 0.919762 6 1 0 2.528784 0.359944 0.360672 7 1 0 1.638049 -1.879117 -0.513789 8 1 0 -0.680269 -2.391303 -0.512147 9 1 0 -1.203102 0.483140 0.959956 10 1 0 -2.419611 -0.754917 0.402958 11 6 0 0.417287 1.384531 -0.289239 12 1 0 0.800416 2.294496 0.243507 13 1 0 1.131916 0.772102 -0.877713 14 6 0 -0.994349 1.079102 -0.299837 15 1 0 -1.407379 0.241788 -0.892576 16 1 0 -1.739982 1.774606 0.196695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7105325 4.6217096 2.5647829 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 146.8090799986 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996000 -0.001459 -0.000759 -0.089344 Ang= -10.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.381526502938 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0178 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 -0.042501298 -0.030705352 -0.053658863 2 6 0.023069763 0.002704774 -0.020589100 3 6 0.001540802 0.022006996 -0.018916860 4 6 -0.025606523 -0.026383799 -0.044409195 5 1 0.004189607 0.010115761 -0.116153703 6 1 0.000967706 -0.004340828 0.002544889 7 1 0.003441135 0.011121261 -0.000235141 8 1 0.010919415 0.000655194 -0.000116524 9 1 0.010715271 0.003944065 -0.107615340 10 1 -0.003852753 0.001130979 0.002265517 11 6 0.017910846 -0.004836439 0.055788576 12 1 0.012701263 -0.001621645 0.032242733 13 1 -0.006802661 0.002031689 0.104352817 14 6 0.005011291 0.009364532 0.042857105 15 1 -0.000053135 -0.004061967 0.098718310 16 1 -0.011650728 0.008874779 0.022924780 ------------------------------------------------------------------- Cartesian Forces: Max 0.116153703 RMS 0.036639451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073453310 RMS 0.016420048 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.855 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.47368. Iteration 1 RMS(Cart)= 0.08767188 RMS(Int)= 0.01712433 Iteration 2 RMS(Cart)= 0.01359338 RMS(Int)= 0.00940811 Iteration 3 RMS(Cart)= 0.00016120 RMS(Int)= 0.00940632 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00940632 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00940632 Iteration 1 RMS(Cart)= 0.00014359 RMS(Int)= 0.00020430 Iteration 2 RMS(Cart)= 0.00008512 RMS(Int)= 0.00022740 Iteration 3 RMS(Cart)= 0.00005091 RMS(Int)= 0.00025922 Iteration 4 RMS(Cart)= 0.00003070 RMS(Int)= 0.00028276 Iteration 5 RMS(Cart)= 0.00001866 RMS(Int)= 0.00029820 Iteration 6 RMS(Cart)= 0.00001141 RMS(Int)= 0.00030796 Iteration 7 RMS(Cart)= 0.00000702 RMS(Int)= 0.00031404 Iteration 8 RMS(Cart)= 0.00000434 RMS(Int)= 0.00031780 Iteration 9 RMS(Cart)= 0.00000269 RMS(Int)= 0.00032013 Iteration 10 RMS(Cart)= 0.00000167 RMS(Int)= 0.00032157 Iteration 11 RMS(Cart)= 0.00000104 RMS(Int)= 0.00032246 Iteration 12 RMS(Cart)= 0.00000065 RMS(Int)= 0.00032301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75814 -0.02853 0.23181 0.00000 0.23504 2.99318 R2 2.10846 0.00847 0.03454 0.00000 0.03635 2.14481 R3 2.10115 -0.00397 0.02636 0.00000 0.02636 2.12751 R4 3.21253 0.03603 0.00000 0.00000 0.00001 3.21254 R5 2.65611 0.07345 0.31560 0.00000 0.31896 2.97507 R6 2.59616 -0.01439 -0.13971 0.00000 -0.13743 2.45872 R7 2.08741 -0.00557 -0.00122 0.00000 -0.00122 2.08618 R8 2.73965 -0.02073 0.21299 0.00000 0.21175 2.95140 R9 2.08705 -0.00514 -0.00159 0.00000 -0.00159 2.08546 R10 2.08706 0.00314 0.01367 0.00000 0.01720 2.10426 R11 2.09966 -0.00325 0.02489 0.00000 0.02489 2.12455 R12 3.22346 0.03571 0.00000 0.00000 0.00000 3.22346 R13 2.73216 0.07203 0.29675 0.00000 0.29863 3.03079 R14 2.57196 0.05274 0.13483 0.00000 0.13380 2.70576 R15 2.76104 0.03260 0.14416 0.00000 0.13543 2.89647 R16 2.66299 0.06946 0.19264 0.00000 0.19061 2.85360 R17 2.12007 -0.00625 0.04364 0.00000 0.04443 2.16450 R18 2.09757 0.00625 0.02121 0.00000 0.01719 2.11476 R19 2.72941 -0.00593 0.21894 0.00000 0.21667 2.94607 R20 2.08986 0.00249 0.01281 0.00000 0.00633 2.09619 R21 2.14318 -0.01138 0.06645 0.00000 0.06645 2.20964 A1 2.29352 -0.00436 0.13702 0.00000 0.11092 2.40444 A2 2.04705 0.00080 -0.08032 0.00000 -0.08089 1.96616 A3 1.58981 0.00712 0.18048 0.00000 0.14958 1.73939 A4 1.92309 0.00202 -0.08211 0.00000 -0.08149 1.84161 A5 1.60655 0.00396 0.05680 0.00000 0.03835 1.64490 A6 1.71296 -0.00561 -0.06624 0.00000 -0.05496 1.65800 A7 2.10478 0.00429 -0.08509 0.00000 -0.07469 2.03009 A8 2.13707 -0.01284 0.04396 0.00000 0.03827 2.17534 A9 2.04036 0.00838 0.03985 0.00000 0.03388 2.07424 A10 2.10448 0.00507 -0.08607 0.00000 -0.07984 2.02464 A11 2.04119 0.00731 0.04108 0.00000 0.03785 2.07904 A12 2.13672 -0.01245 0.04395 0.00000 0.03975 2.17647 A13 2.26858 -0.00785 0.10958 0.00000 0.07146 2.34004 A14 2.05113 0.00135 -0.07688 0.00000 -0.08105 1.97008 A15 1.62179 0.00597 0.18617 0.00000 0.15695 1.77875 A16 1.93258 0.00269 -0.07297 0.00000 -0.07395 1.85863 A17 1.64030 0.01102 0.08214 0.00000 0.06678 1.70708 A18 1.68671 -0.00411 -0.05549 0.00000 -0.04409 1.64262 A19 1.50249 -0.00530 -0.07506 0.00000 -0.07007 1.43242 A20 2.04084 -0.01258 -0.02287 0.00000 -0.01745 2.02339 A21 1.47560 -0.01117 -0.09283 0.00000 -0.08736 1.38824 A22 1.65302 0.01531 0.15115 0.00000 0.14722 1.80023 A23 1.87934 -0.00902 -0.07691 0.00000 -0.06819 1.81116 A24 2.07078 0.00374 0.06942 0.00000 0.06449 2.13527 A25 2.10456 -0.00330 -0.03796 0.00000 -0.04480 2.05976 A26 2.10444 -0.00096 -0.03597 0.00000 -0.03143 2.07301 A27 1.46881 -0.01355 -0.15283 0.00000 -0.13898 1.32983 A28 1.80046 -0.00836 -0.07648 0.00000 -0.06910 1.73137 A29 1.67461 0.01286 0.13578 0.00000 0.13324 1.80785 A30 1.33930 0.00876 0.06459 0.00000 0.05937 1.39867 A31 2.12829 -0.00079 -0.01291 0.00000 -0.01145 2.11684 A32 2.10560 -0.00671 -0.03562 0.00000 -0.03588 2.06972 A33 2.04140 0.00581 0.03813 0.00000 0.02251 2.06391 A34 1.44423 -0.01183 -0.13819 0.00000 -0.12712 1.31711 D1 0.20983 0.01114 0.20773 0.00000 0.21467 0.42451 D2 -2.98078 0.00726 0.16052 0.00000 0.17232 -2.80845 D3 3.11687 0.00240 -0.02397 0.00000 -0.02217 3.09470 D4 -0.07374 -0.00149 -0.07118 0.00000 -0.06453 -0.13826 D5 -1.42544 -0.00011 -0.00403 0.00000 -0.02471 -1.45015 D6 1.66714 -0.00399 -0.05124 0.00000 -0.06706 1.60008 D7 -1.42471 -0.01583 -0.24236 0.00000 -0.25361 -1.67832 D8 -2.05806 0.00085 -0.15333 0.00000 -0.16079 -2.21885 D9 1.93876 -0.00750 -0.02244 0.00000 -0.02550 1.91326 D10 1.30541 0.00918 0.06659 0.00000 0.06732 1.37273 D11 0.20302 -0.00319 0.03340 0.00000 0.02797 0.23099 D12 -0.43033 0.01349 0.12243 0.00000 0.12079 -0.30954 D13 2.04461 -0.00447 0.08103 0.00000 0.09499 2.13960 D14 -0.25055 -0.00078 -0.05207 0.00000 -0.05284 -0.30338 D15 -2.18309 -0.00298 0.02660 0.00000 0.02953 -2.15356 D16 -0.00932 -0.00311 -0.00845 0.00000 -0.00340 -0.01272 D17 3.09048 -0.00525 -0.04879 0.00000 -0.04125 3.04923 D18 -3.10453 0.00114 0.03610 0.00000 0.03603 -3.06850 D19 -0.00473 -0.00100 -0.00423 0.00000 -0.00182 -0.00656 D20 -0.24375 -0.01596 -0.24055 0.00000 -0.24252 -0.48628 D21 -3.09356 0.00106 0.04694 0.00000 0.04400 -3.04957 D22 1.46099 0.00234 0.01179 0.00000 0.03239 1.49337 D23 2.94197 -0.01421 -0.19784 0.00000 -0.20201 2.73996 D24 0.09216 0.00280 0.08964 0.00000 0.08451 0.17667 D25 -1.63647 0.00409 0.05449 0.00000 0.07290 -1.56357 D26 1.50374 0.02007 0.28802 0.00000 0.29554 1.79928 D27 -1.91412 0.00392 0.01482 0.00000 0.01884 -1.89527 D28 -0.19244 0.00417 -0.01893 0.00000 -0.01563 -0.20807 D29 -2.02930 0.00672 -0.07862 0.00000 -0.09455 -2.12385 D30 0.24706 0.00099 0.04120 0.00000 0.04266 0.28972 D31 2.19181 0.00490 -0.02499 0.00000 -0.02960 2.16221 D32 -0.25890 -0.00273 -0.06926 0.00000 -0.07723 -0.33613 D33 1.90866 0.00012 -0.06293 0.00000 -0.07210 1.83655 D34 -1.92458 -0.00021 0.03525 0.00000 0.04396 -1.88062 D35 0.25349 0.00112 0.05088 0.00000 0.05585 0.30933 D36 2.28413 0.00437 0.05093 0.00000 0.06533 2.34946 D37 0.20525 -0.00256 0.03644 0.00000 0.03971 0.24496 D38 1.44980 0.00508 0.12658 0.00000 0.13654 1.58634 D39 -1.77990 -0.00172 0.03784 0.00000 0.03472 -1.74518 D40 -0.02682 -0.00260 -0.01771 0.00000 -0.01771 -0.04454 D41 -1.87223 -0.01239 -0.12824 0.00000 -0.12944 -2.00167 D42 1.40819 0.00191 0.00837 0.00000 0.00851 1.41670 D43 -1.39485 0.00333 0.01314 0.00000 0.01128 -1.38357 D44 3.04292 -0.00646 -0.09739 0.00000 -0.10044 2.94248 D45 0.04016 0.00784 0.03922 0.00000 0.03750 0.07767 D46 1.83656 0.00991 0.10189 0.00000 0.10313 1.93969 D47 -0.00885 0.00011 -0.00864 0.00000 -0.00860 -0.01745 D48 -3.01161 0.01441 0.12798 0.00000 0.12935 -2.88226 D49 -0.19344 0.00394 -0.02084 0.00000 -0.02296 -0.21640 D50 1.71863 0.00243 -0.02400 0.00000 -0.01808 1.70054 D51 -1.55695 -0.01230 -0.15761 0.00000 -0.15999 -1.71694 Item Value Threshold Converged? Maximum Force 0.055931 0.000450 NO RMS Force 0.014781 0.000300 NO Maximum Displacement 0.369386 0.001800 NO RMS Displacement 0.097917 0.001200 NO Predicted change in Energy=-1.366876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415070 1.422940 0.103847 2 6 0 -1.078131 0.001381 -0.115987 3 6 0 -0.271966 -1.019751 -0.100216 4 6 0 1.240301 -0.694980 0.116207 5 1 0 0.603183 1.905385 -0.032510 6 1 0 -1.159303 2.264520 0.030686 7 1 0 -2.164376 -0.178792 -0.195605 8 1 0 -0.693593 -2.037837 -0.160344 9 1 0 1.883058 0.186258 -0.107903 10 1 0 1.899173 -1.601550 0.026832 11 6 0 0.720310 1.586708 1.358480 12 1 0 1.173209 2.625893 1.194377 13 1 0 -0.342620 1.440294 1.676424 14 6 0 1.685125 0.362295 1.378744 15 1 0 1.340860 -0.636860 1.715819 16 1 0 2.836007 0.555595 1.305657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583921 0.000000 3 C 2.455374 1.301100 0.000000 4 C 2.688120 2.431863 1.561815 0.000000 5 H 1.134983 2.541460 3.053996 2.681405 0.000000 6 H 1.125830 2.269339 3.404547 3.811044 1.799814 7 H 2.390667 1.103961 2.073047 3.457673 3.468397 8 H 3.482004 2.075632 1.103578 2.370589 4.152948 9 H 2.618323 2.966966 2.469544 1.113527 2.144566 10 H 3.809093 3.384393 2.251327 1.124263 3.739211 11 C 1.700004 2.814553 3.147386 2.649478 1.431827 12 H 2.271340 3.697790 4.129797 3.492156 1.532747 13 H 1.574340 2.413334 3.035335 3.082095 2.007812 14 C 2.676032 3.162287 2.815596 1.705784 2.354435 15 H 3.150320 3.100707 2.458821 1.603824 3.172354 16 H 3.572973 4.201035 3.757351 2.350533 2.932256 6 7 8 9 10 6 H 0.000000 7 H 2.651632 0.000000 8 H 4.331704 2.370758 0.000000 9 H 3.687050 4.064810 3.404186 0.000000 10 H 4.929582 4.311165 2.635871 1.792950 0.000000 11 C 2.399044 3.722041 4.176515 2.337418 3.650752 12 H 2.631611 4.575783 5.202942 2.855107 4.445386 13 H 2.013646 3.073227 3.948961 3.116099 4.123057 14 C 3.677837 4.194044 3.713183 1.510061 2.393777 15 H 4.184315 4.018712 3.101891 2.073033 2.023616 16 H 4.528628 5.272280 4.618780 1.744325 2.676999 11 12 13 14 15 11 C 0.000000 12 H 1.145405 0.000000 13 H 1.119083 1.983874 0.000000 14 C 1.558995 2.328074 2.315695 0.000000 15 H 2.336028 3.308409 2.673990 1.109256 0.000000 16 H 2.354178 2.657708 3.320215 1.169289 1.955926 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 0.120205 1.354091 0.350575 2 6 0 1.454677 0.629986 -0.100716 3 6 0 1.433381 -0.670940 -0.100734 4 6 0 0.097221 -1.333905 0.362325 5 1 0 -0.790285 1.118328 0.985878 6 1 0 0.221759 2.475085 0.374071 7 1 0 2.350400 1.148001 -0.485515 8 1 0 2.306401 -1.222344 -0.490184 9 1 0 -0.724389 -1.024347 1.047214 10 1 0 0.166367 -2.453839 0.432577 11 6 0 -1.349037 0.787908 -0.290345 12 1 0 -2.150800 1.338045 0.315030 13 1 0 -0.673265 1.316760 -1.008674 14 6 0 -1.373915 -0.770887 -0.292248 15 1 0 -0.750560 -1.356096 -0.998934 16 1 0 -2.250818 -1.317111 0.255398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9087559 3.9440080 2.4010968 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 143.9570280222 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784843 -0.000898 -0.002703 -0.619688 Ang= -76.59 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) = 0.340862771917 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0160 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 -0.035031245 -0.035811604 -0.029065686 2 6 0.016517758 0.114723985 0.009831373 3 6 0.107565682 -0.008901680 0.012439540 4 6 -0.027590819 -0.019030341 -0.022170997 5 1 -0.010963563 -0.011829568 -0.105901408 6 1 0.004112678 -0.014105178 0.006261833 7 1 0.004086860 0.019810461 -0.000721268 8 1 0.018897852 -0.000601389 -0.000649789 9 1 -0.010853050 -0.002777839 -0.092802450 10 1 -0.011312002 0.005702943 0.006562483 11 6 0.004852232 -0.060436946 0.019920462 12 1 -0.000163726 -0.019238184 0.028464885 13 1 0.015272854 0.005734317 0.073934727 14 6 -0.041000171 0.014168900 0.007248710 15 1 0.004277081 0.012526062 0.073053722 16 1 -0.038668422 0.000066061 0.013593862 ------------------------------------------------------------------- Cartesian Forces: Max 0.114723985 RMS 0.038691195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105860648 RMS 0.021822211 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01864 0.02216 0.02281 0.02601 0.02695 Eigenvalues --- 0.03612 0.04023 0.04437 0.04530 0.05148 Eigenvalues --- 0.05497 0.05629 0.07677 0.08738 0.09181 Eigenvalues --- 0.09435 0.10938 0.11304 0.11589 0.12341 Eigenvalues --- 0.13709 0.15916 0.16002 0.16208 0.16353 Eigenvalues --- 0.19491 0.26111 0.27988 0.28751 0.30113 Eigenvalues --- 0.31520 0.33105 0.33106 0.33922 0.33939 Eigenvalues --- 0.34092 0.40385 0.50098 0.50948 0.56405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04424191D-01 EMin= 1.86417379D-02 Quartic linear search produced a step of -0.11824. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.05673212 RMS(Int)= 0.00198787 Iteration 2 RMS(Cart)= 0.00166415 RMS(Int)= 0.00106649 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00106649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106649 Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00004893 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00005465 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00006181 Iteration 4 RMS(Cart)= 0.00000661 RMS(Int)= 0.00006659 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00006943 Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00007105 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007195 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99318 -0.10586 -0.02779 -0.10746 -0.13553 2.85764 R2 2.14481 -0.02435 -0.00430 -0.03701 -0.04167 2.10314 R3 2.12751 -0.01367 -0.00312 -0.02235 -0.02546 2.10205 R4 3.21254 -0.00001 0.00000 0.00000 -0.00001 3.21254 R5 2.97507 0.04403 -0.03772 0.16703 0.12882 3.10389 R6 2.45872 0.06023 0.01625 0.06973 0.08564 2.54436 R7 2.08618 -0.00720 0.00014 -0.01497 -0.01483 2.07136 R8 2.95140 -0.09379 -0.02504 -0.09351 -0.11858 2.83282 R9 2.08546 -0.00663 0.00019 -0.01380 -0.01361 2.07185 R10 2.10426 -0.02106 -0.00203 -0.03048 -0.03252 2.07174 R11 2.12455 -0.01175 -0.00294 -0.01906 -0.02200 2.10255 R12 3.22346 -0.00372 0.00000 0.00000 0.00001 3.22347 R13 3.03079 0.04132 -0.03531 0.17044 0.13509 3.16587 R14 2.70576 0.04794 -0.01582 0.16400 0.14784 2.85360 R15 2.89647 0.02099 -0.01601 0.11230 0.09813 2.99460 R16 2.85360 0.05889 -0.02254 0.21075 0.18739 3.04099 R17 2.16450 -0.01965 -0.00525 -0.03413 -0.04100 2.12350 R18 2.11476 -0.01615 -0.00203 -0.02416 -0.02637 2.08839 R19 2.94607 -0.06036 -0.02562 -0.05644 -0.08171 2.86436 R20 2.09619 -0.01506 -0.00075 -0.02328 -0.02478 2.07141 R21 2.20964 -0.03890 -0.00786 -0.06382 -0.07168 2.13796 A1 2.40444 -0.01393 -0.01312 -0.05629 -0.06768 2.33676 A2 1.96616 0.00534 0.00956 0.01313 0.02274 1.98890 A3 1.73939 -0.00979 -0.01769 -0.00673 -0.02132 1.71806 A4 1.84161 0.00734 0.00964 0.02850 0.03787 1.87947 A5 1.64490 0.01610 -0.00453 0.05875 0.05568 1.70058 A6 1.65800 -0.00239 0.00650 -0.01973 -0.01495 1.64305 A7 2.03009 0.00036 0.00883 0.01356 0.02140 2.05149 A8 2.17534 -0.01966 -0.00453 -0.06791 -0.07196 2.10338 A9 2.07424 0.01895 -0.00401 0.05222 0.04859 2.12283 A10 2.02464 0.00327 0.00944 0.01704 0.02578 2.05042 A11 2.07904 0.01615 -0.00448 0.04679 0.04257 2.12160 A12 2.17647 -0.01959 -0.00470 -0.06543 -0.06972 2.10675 A13 2.34004 -0.01831 -0.00845 -0.07048 -0.07660 2.26344 A14 1.97008 0.00676 0.00958 0.01419 0.02421 1.99429 A15 1.77875 -0.01354 -0.01856 -0.02044 -0.03607 1.74267 A16 1.85863 0.00747 0.00874 0.02995 0.03841 1.89704 A17 1.70708 0.02467 -0.00790 0.08502 0.07834 1.78541 A18 1.64262 -0.00086 0.00521 -0.00951 -0.00671 1.63592 A19 1.43242 -0.01260 0.00829 -0.05735 -0.04985 1.38258 A20 2.02339 -0.02614 0.00206 -0.08299 -0.08074 1.94265 A21 1.38824 -0.02102 0.01033 -0.08002 -0.07003 1.31821 A22 1.80023 0.01330 -0.01741 0.06337 0.04609 1.84632 A23 1.81116 -0.00284 0.00806 -0.00797 -0.00056 1.81060 A24 2.13527 -0.00162 -0.00763 0.01214 0.00537 2.14064 A25 2.05976 -0.00874 0.00530 -0.04491 -0.04045 2.01931 A26 2.07301 0.00803 0.00372 0.01891 0.02088 2.09389 A27 1.32983 -0.01409 0.01643 -0.06198 -0.04646 1.28337 A28 1.73137 -0.00103 0.00817 -0.00402 0.00333 1.73469 A29 1.80785 0.01454 -0.01575 0.06622 0.05028 1.85813 A30 1.39867 0.00028 -0.00702 0.02280 0.01641 1.41508 A31 2.11684 0.00537 0.00135 0.01317 0.01287 2.12971 A32 2.06972 -0.01213 0.00424 -0.04620 -0.04276 2.02696 A33 2.06391 0.00231 -0.00266 0.00762 0.00490 2.06881 A34 1.31711 -0.01551 0.01503 -0.06436 -0.05005 1.26706 D1 0.42451 0.00793 -0.02538 0.06802 0.04234 0.46684 D2 -2.80845 0.00452 -0.02038 0.04349 0.02312 -2.78533 D3 3.09470 0.00744 0.00262 0.03473 0.03727 3.13197 D4 -0.13826 0.00403 0.00763 0.01020 0.01806 -0.12021 D5 -1.45015 0.00166 0.00292 0.01297 0.01601 -1.43414 D6 1.60008 -0.00175 0.00793 -0.01157 -0.00321 1.59687 D7 -1.67832 -0.00426 0.02999 -0.04640 -0.01355 -1.69187 D8 -2.21885 0.00888 0.01901 0.01353 0.03189 -2.18696 D9 1.91326 -0.00389 0.00301 -0.01367 -0.00801 1.90525 D10 1.37273 0.00926 -0.00796 0.04625 0.03742 1.41015 D11 0.23099 -0.00680 -0.00331 -0.01300 -0.01484 0.21615 D12 -0.30954 0.00634 -0.01428 0.04692 0.03060 -0.27895 D13 2.13960 -0.01166 -0.01123 -0.04875 -0.06103 2.07857 D14 -0.30338 0.00058 0.00625 -0.00751 -0.00151 -0.30489 D15 -2.15356 -0.00839 -0.00349 -0.04084 -0.04430 -2.19786 D16 -0.01272 -0.00239 0.00040 -0.00796 -0.00800 -0.02072 D17 3.04923 -0.00571 0.00488 -0.03207 -0.02845 3.02077 D18 -3.06850 0.00288 -0.00426 0.02158 0.01808 -3.05042 D19 -0.00656 -0.00044 0.00022 -0.00253 -0.00237 -0.00893 D20 -0.48628 -0.01026 0.02868 -0.07334 -0.04540 -0.53168 D21 -3.04957 -0.00511 -0.00520 -0.02806 -0.03355 -3.08312 D22 1.49337 0.00021 -0.00383 -0.01196 -0.01537 1.47800 D23 2.73996 -0.00865 0.02389 -0.05376 -0.03084 2.70912 D24 0.17667 -0.00349 -0.00999 -0.00849 -0.01899 0.15768 D25 -1.56357 0.00183 -0.00862 0.00762 -0.00082 -1.56439 D26 1.79928 0.00277 -0.03495 0.04096 0.00315 1.80244 D27 -1.89527 -0.00171 -0.00223 -0.00362 -0.00907 -1.90435 D28 -0.20807 0.00642 0.00185 0.01820 0.01908 -0.18899 D29 -2.12385 0.01404 0.01118 0.04771 0.05966 -2.06420 D30 0.28972 -0.00073 -0.00504 0.00020 -0.00607 0.28365 D31 2.16221 0.00963 0.00350 0.03909 0.04226 2.20448 D32 -0.33613 0.00160 0.00913 -0.00793 0.00145 -0.33468 D33 1.83655 0.01544 0.00853 0.03874 0.04752 1.88408 D34 -1.88062 -0.01387 -0.00520 -0.04196 -0.04851 -1.92912 D35 0.30933 -0.00303 -0.00660 -0.00464 -0.01245 0.29688 D36 2.34946 -0.00164 -0.00773 0.00259 -0.00625 2.34321 D37 0.24496 -0.00725 -0.00470 -0.01086 -0.01496 0.23001 D38 1.58634 -0.00177 -0.01615 0.03578 0.01913 1.60546 D39 -1.74518 -0.01712 -0.00411 -0.05510 -0.06009 -1.80527 D40 -0.04454 0.00081 0.00209 -0.00038 0.00122 -0.04332 D41 -2.00167 -0.01879 0.01531 -0.08541 -0.07053 -2.07221 D42 1.41670 -0.00067 -0.00101 0.01880 0.01669 1.43338 D43 -1.38357 0.00550 -0.00133 0.00172 0.00121 -1.38236 D44 2.94248 -0.01410 0.01188 -0.08331 -0.07054 2.87194 D45 0.07767 0.00402 -0.00443 0.02090 0.01668 0.09434 D46 1.93969 0.01950 -0.01219 0.08276 0.07063 2.01032 D47 -0.01745 -0.00010 0.00102 -0.00227 -0.00112 -0.01857 D48 -2.88226 0.01802 -0.01530 0.10194 0.08610 -2.79616 D49 -0.21640 0.00725 0.00272 0.01832 0.02091 -0.19549 D50 1.70054 0.01915 0.00214 0.06805 0.07051 1.77105 D51 -1.71694 -0.00113 0.01892 -0.04409 -0.02595 -1.74289 Item Value Threshold Converged? Maximum Force 0.105306 0.000450 NO RMS Force 0.022024 0.000300 NO Maximum Displacement 0.218259 0.001800 NO RMS Displacement 0.057168 0.001200 NO Predicted change in Energy=-7.081512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433212 1.436653 0.085283 2 6 0 -1.037326 0.064459 -0.111889 3 6 0 -0.202422 -0.991700 -0.094529 4 6 0 1.259103 -0.715138 0.091632 5 1 0 0.571561 1.872844 -0.111678 6 1 0 -1.174171 2.265574 0.050604 7 1 0 -2.124952 -0.063294 -0.158962 8 1 0 -0.578824 -2.021160 -0.118495 9 1 0 1.850247 0.157869 -0.208905 10 1 0 1.905815 -1.618971 0.038977 11 6 0 0.692727 1.535169 1.355149 12 1 0 1.177302 2.536111 1.193827 13 1 0 -0.342930 1.426859 1.725279 14 6 0 1.631994 0.345666 1.374349 15 1 0 1.324245 -0.631732 1.763595 16 1 0 2.737009 0.582289 1.320269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512200 0.000000 3 C 2.445914 1.346417 0.000000 4 C 2.737549 2.433675 1.499065 0.000000 5 H 1.112935 2.420491 2.967315 2.685461 0.000000 6 H 1.112355 2.211343 3.402234 3.848006 1.796706 7 H 2.274090 1.096115 2.135934 3.455362 3.319948 8 H 3.466872 2.135433 1.096376 2.264470 4.060382 9 H 2.633633 2.890712 2.355428 1.096319 2.141408 10 H 3.848381 3.393932 2.203623 1.112621 3.741084 11 C 1.700001 2.703382 3.047610 2.642184 1.510062 12 H 2.243086 3.566306 4.001119 3.433969 1.584673 13 H 1.642508 2.390294 3.029995 3.134240 2.099907 14 C 2.667774 3.068102 2.703929 1.705789 2.380140 15 H 3.191176 3.095019 2.431648 1.675309 3.218087 16 H 3.507909 4.069991 3.622064 2.318851 2.899167 6 7 8 9 10 6 H 0.000000 7 H 2.524189 0.000000 8 H 4.331180 2.495072 0.000000 9 H 3.695520 3.981660 3.264465 0.000000 10 H 4.957433 4.325089 2.521901 1.794909 0.000000 11 C 2.391785 3.575882 4.054127 2.383920 3.626637 12 H 2.628607 4.414956 5.057162 2.841927 4.373685 13 H 2.049132 2.991074 3.917139 3.187699 4.144581 14 C 3.648686 4.078349 3.566254 1.609222 2.391234 15 H 4.191755 3.989525 3.015700 2.188814 2.070549 16 H 4.443290 5.122848 4.454519 1.817925 2.679205 11 12 13 14 15 11 C 0.000000 12 H 1.123709 0.000000 13 H 1.105130 1.955502 0.000000 14 C 1.515753 2.244411 2.278695 0.000000 15 H 2.293710 3.222028 2.649290 1.096143 0.000000 16 H 2.255723 2.503217 3.219216 1.131359 1.914755 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 0.182357 1.371109 0.358823 2 6 0 1.407128 0.616603 -0.107445 3 6 0 1.345868 -0.728415 -0.111004 4 6 0 0.077833 -1.364404 0.373558 5 1 0 -0.656939 1.128865 1.048405 6 1 0 0.301436 2.477007 0.346847 7 1 0 2.266424 1.153993 -0.524925 8 1 0 2.149957 -1.338318 -0.539374 9 1 0 -0.640792 -1.011204 1.122387 10 1 0 0.106308 -2.476264 0.403262 11 6 0 -1.284012 0.801655 -0.285761 12 1 0 -2.060107 1.322618 0.337935 13 1 0 -0.674440 1.328938 -1.041875 14 6 0 -1.352091 -0.712562 -0.289867 15 1 0 -0.824268 -1.316108 -1.037307 16 1 0 -2.230089 -1.173437 0.254823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8083240 4.2137331 2.4883930 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 144.9130904599 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.000906 -0.006469 0.014048 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.248516428131 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0116 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 -0.009465761 -0.027553762 -0.013797303 2 6 0.037422088 0.045737438 0.004526906 3 6 0.043022820 0.023962594 0.004787493 4 6 -0.013372819 0.005568736 -0.005280334 5 1 -0.006055408 -0.005521056 -0.096610040 6 1 -0.000328867 -0.005864969 0.005573327 7 1 0.001206513 0.007757736 -0.002239627 8 1 0.007189689 -0.000680286 -0.002281869 9 1 -0.003488596 0.000463018 -0.081150439 10 1 -0.005200280 0.000998835 0.006125639 11 6 -0.011854002 -0.046642299 0.008517445 12 1 0.001963128 -0.005961607 0.026521058 13 1 0.012020259 0.005675689 0.070375168 14 6 -0.038239322 -0.005483522 -0.004736754 15 1 0.002339408 0.008030431 0.068682068 16 1 -0.017158849 -0.000486975 0.010987261 ------------------------------------------------------------------- Cartesian Forces: Max 0.096610040 RMS 0.028309819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066039859 RMS 0.014813098 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.23D-02 DEPred=-7.08D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6228D+00 Trust test= 1.30D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01876 0.02176 0.02281 0.02560 0.02688 Eigenvalues --- 0.03574 0.03777 0.04273 0.04501 0.05083 Eigenvalues --- 0.05500 0.05652 0.06141 0.08073 0.09248 Eigenvalues --- 0.09789 0.10845 0.11068 0.11530 0.12264 Eigenvalues --- 0.13691 0.14012 0.15886 0.16157 0.16677 Eigenvalues --- 0.19451 0.26826 0.28074 0.28846 0.29321 Eigenvalues --- 0.31168 0.32253 0.33106 0.33131 0.33931 Eigenvalues --- 0.33941 0.35709 0.50403 0.51835 0.57659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.00479459D-02 EMin= 1.87577822D-02 Quartic linear search produced a step of 1.71587. Iteration 1 RMS(Cart)= 0.09287339 RMS(Int)= 0.04576315 Iteration 2 RMS(Cart)= 0.03225513 RMS(Int)= 0.00711489 Iteration 3 RMS(Cart)= 0.00309535 RMS(Int)= 0.00606729 Iteration 4 RMS(Cart)= 0.00001908 RMS(Int)= 0.00606724 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00606724 Iteration 1 RMS(Cart)= 0.00032385 RMS(Int)= 0.00041172 Iteration 2 RMS(Cart)= 0.00018219 RMS(Int)= 0.00045929 Iteration 3 RMS(Cart)= 0.00010315 RMS(Int)= 0.00052078 Iteration 4 RMS(Cart)= 0.00005882 RMS(Int)= 0.00056342 Iteration 5 RMS(Cart)= 0.00003380 RMS(Int)= 0.00058975 Iteration 6 RMS(Cart)= 0.00001959 RMS(Int)= 0.00060544 Iteration 7 RMS(Cart)= 0.00001146 RMS(Int)= 0.00061467 Iteration 8 RMS(Cart)= 0.00000676 RMS(Int)= 0.00062009 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00062326 Iteration 10 RMS(Cart)= 0.00000241 RMS(Int)= 0.00062513 Iteration 11 RMS(Cart)= 0.00000145 RMS(Int)= 0.00062623 Iteration 12 RMS(Cart)= 0.00000088 RMS(Int)= 0.00062688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85764 -0.06604 -0.23256 0.00733 -0.22525 2.63239 R2 2.10314 -0.01434 -0.07149 -0.00490 -0.07841 2.02473 R3 2.10205 -0.00433 -0.04369 0.02065 -0.02305 2.07900 R4 3.21254 -0.00183 -0.00001 0.00000 0.00001 3.21254 R5 3.10389 0.03960 0.22104 0.20722 0.42307 3.52696 R6 2.54436 -0.00305 0.14694 -0.17916 -0.03443 2.50993 R7 2.07136 -0.00201 -0.02544 0.01115 -0.01429 2.05707 R8 2.83282 -0.05463 -0.20347 0.01992 -0.18569 2.64713 R9 2.07185 -0.00178 -0.02335 0.01054 -0.01281 2.05904 R10 2.07174 -0.01080 -0.05580 0.00907 -0.04481 2.02694 R11 2.10255 -0.00412 -0.03775 0.01587 -0.02189 2.08066 R12 3.22347 -0.00729 0.00002 0.00000 -0.00001 3.22347 R13 3.16587 0.03580 0.23179 0.19670 0.42856 3.59444 R14 2.85360 0.04025 0.25368 0.16259 0.41425 3.26785 R15 2.99460 0.02109 0.16837 0.11641 0.29048 3.28508 R16 3.04099 0.04700 0.32153 0.18827 0.50501 3.54600 R17 2.12350 -0.00916 -0.07035 0.01758 -0.06089 2.06261 R18 2.08839 -0.01094 -0.04524 -0.01977 -0.06554 2.02286 R19 2.86436 -0.03782 -0.14021 0.02129 -0.11671 2.74764 R20 2.07141 -0.00907 -0.04252 -0.00321 -0.05145 2.01996 R21 2.13796 -0.01739 -0.12299 0.02573 -0.09726 2.04070 A1 2.33676 -0.01076 -0.11613 -0.01942 -0.13690 2.19987 A2 1.98890 0.00432 0.03901 0.00168 0.04041 2.02931 A3 1.71806 -0.00716 -0.03659 0.00046 -0.02537 1.69270 A4 1.87947 0.00474 0.06498 0.00285 0.06652 1.94599 A5 1.70058 0.01499 0.09554 0.05478 0.15340 1.85398 A6 1.64305 -0.00355 -0.02566 -0.02790 -0.06039 1.58265 A7 2.05149 0.00444 0.03672 0.01527 0.04603 2.09752 A8 2.10338 -0.00973 -0.12348 0.02867 -0.09197 2.01141 A9 2.12283 0.00505 0.08337 -0.04357 0.04208 2.16491 A10 2.05042 0.00497 0.04424 0.00541 0.04174 2.09216 A11 2.12160 0.00413 0.07304 -0.03846 0.03807 2.15968 A12 2.10675 -0.00920 -0.11964 0.03330 -0.08252 2.02423 A13 2.26344 -0.01468 -0.13144 -0.03325 -0.16554 2.09790 A14 1.99429 0.00510 0.04154 0.00281 0.04486 2.03915 A15 1.74267 -0.00990 -0.06189 -0.01091 -0.05907 1.68361 A16 1.89704 0.00507 0.06591 0.00607 0.06728 1.96432 A17 1.78541 0.02284 0.13441 0.07674 0.21287 1.99828 A18 1.63592 -0.00342 -0.01151 -0.02415 -0.04819 1.58773 A19 1.38258 -0.01398 -0.08553 -0.06654 -0.15538 1.22719 A20 1.94265 -0.02248 -0.13853 -0.08581 -0.21959 1.72307 A21 1.31821 -0.02097 -0.12017 -0.07983 -0.20044 1.11777 A22 1.84632 0.01542 0.07908 0.09455 0.17516 2.02149 A23 1.81060 -0.00446 -0.00096 -0.03147 -0.03315 1.77745 A24 2.14064 -0.00094 0.00922 -0.00279 0.00699 2.14763 A25 2.01931 -0.00415 -0.06941 0.00460 -0.07435 1.94496 A26 2.09389 0.00217 0.03582 -0.01792 0.00508 2.09897 A27 1.28337 -0.01482 -0.07971 -0.07989 -0.16292 1.12045 A28 1.73469 -0.00354 0.00571 -0.02990 -0.02446 1.71023 A29 1.85813 0.01688 0.08627 0.09147 0.17699 2.03512 A30 1.41508 -0.00043 0.02815 -0.00578 0.02114 1.43621 A31 2.12971 -0.00055 0.02209 -0.02470 -0.01493 2.11478 A32 2.02696 -0.00567 -0.07337 0.01140 -0.06725 1.95971 A33 2.06881 0.00099 0.00841 -0.00685 -0.00898 2.05984 A34 1.26706 -0.01669 -0.08587 -0.07947 -0.16882 1.09824 D1 0.46684 0.00826 0.07264 0.05989 0.13356 0.60040 D2 -2.78533 0.00623 0.03968 0.06072 0.10345 -2.68188 D3 3.13197 0.00551 0.06395 0.01883 0.08359 -3.06763 D4 -0.12021 0.00347 0.03098 0.01967 0.05348 -0.06673 D5 -1.43414 -0.00090 0.02746 -0.01170 0.01116 -1.42298 D6 1.59687 -0.00293 -0.00550 -0.01087 -0.01895 1.57792 D7 -1.69187 -0.00486 -0.02324 -0.06402 -0.07253 -1.76440 D8 -2.18696 0.00358 0.05472 -0.03621 0.01106 -2.17591 D9 1.90525 -0.00244 -0.01375 -0.02497 -0.02255 1.88270 D10 1.41015 0.00600 0.06421 0.00284 0.06104 1.47119 D11 0.21615 -0.00452 -0.02546 -0.01424 -0.03248 0.18367 D12 -0.27895 0.00392 0.05250 0.01357 0.05111 -0.22784 D13 2.07857 -0.00884 -0.10472 -0.00517 -0.10988 1.96869 D14 -0.30489 -0.00016 -0.00259 -0.00394 -0.00879 -0.31369 D15 -2.19786 -0.00619 -0.07601 -0.00889 -0.08197 -2.27983 D16 -0.02072 -0.00146 -0.01373 0.00052 -0.01288 -0.03360 D17 3.02077 -0.00322 -0.04882 0.00539 -0.04597 2.97480 D18 -3.05042 0.00159 0.03103 -0.00524 0.02890 -3.02153 D19 -0.00893 -0.00016 -0.00407 -0.00037 -0.00420 -0.01313 D20 -0.53168 -0.01081 -0.07790 -0.06791 -0.14961 -0.68129 D21 -3.08312 -0.00408 -0.05757 -0.02059 -0.08247 3.11760 D22 1.47800 0.00330 -0.02638 0.01112 -0.00768 1.47032 D23 2.70912 -0.00987 -0.05292 -0.06842 -0.12565 2.58346 D24 0.15768 -0.00314 -0.03259 -0.02110 -0.05852 0.09916 D25 -1.56439 0.00424 -0.00140 0.01061 0.01627 -1.54812 D26 1.80244 0.00452 0.00541 0.06228 0.04629 1.84873 D27 -1.90435 -0.00148 -0.01557 0.01698 -0.01995 -1.92430 D28 -0.18899 0.00469 0.03274 0.02098 0.04634 -0.14265 D29 -2.06420 0.00930 0.10236 -0.00488 0.09472 -1.96947 D30 0.28365 -0.00141 -0.01042 -0.01222 -0.02888 0.25477 D31 2.20448 0.00636 0.07252 -0.00068 0.06462 2.26910 D32 -0.33468 0.00006 0.00249 -0.01076 -0.01189 -0.34657 D33 1.88408 0.00820 0.08154 0.00066 0.07905 1.96313 D34 -1.92912 -0.00766 -0.08323 -0.00792 -0.09518 -2.02430 D35 0.29688 -0.00269 -0.02137 -0.01092 -0.03646 0.26041 D36 2.34321 -0.00218 -0.01073 -0.02175 -0.03131 2.31189 D37 0.23001 -0.00422 -0.02566 -0.00637 -0.02463 0.20537 D38 1.60546 0.00189 0.03282 0.04291 0.07825 1.68371 D39 -1.80527 -0.01185 -0.10311 -0.02889 -0.13804 -1.94331 D40 -0.04332 0.00071 0.00209 0.00077 -0.00059 -0.04391 D41 -2.07221 -0.01784 -0.12102 -0.08070 -0.20283 -2.27504 D42 1.43338 -0.00213 0.02863 -0.01860 0.00447 1.43785 D43 -1.38236 0.00598 0.00207 0.02018 0.02541 -1.35695 D44 2.87194 -0.01257 -0.12104 -0.06129 -0.17684 2.69510 D45 0.09434 0.00313 0.02862 0.00080 0.03047 0.12481 D46 2.01032 0.01840 0.12119 0.08797 0.20794 2.21826 D47 -0.01857 -0.00014 -0.00192 0.00650 0.00569 -0.01287 D48 -2.79616 0.01556 0.14774 0.06859 0.21300 -2.58316 D49 -0.19549 0.00505 0.03588 0.01765 0.04835 -0.14715 D50 1.77105 0.01360 0.12098 0.03727 0.15851 1.92956 D51 -1.74289 -0.00380 -0.04453 -0.02275 -0.07174 -1.81463 Item Value Threshold Converged? Maximum Force 0.065164 0.000450 NO RMS Force 0.014914 0.000300 NO Maximum Displacement 0.477492 0.001800 NO RMS Displacement 0.112984 0.001200 NO Predicted change in Energy=-1.325562D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423835 1.431566 0.039878 2 6 0 -0.926049 0.141837 -0.117696 3 6 0 -0.104253 -0.901453 -0.100210 4 6 0 1.275309 -0.700700 0.036722 5 1 0 0.522156 1.787542 -0.315600 6 1 0 -1.167231 2.241163 0.087446 7 1 0 -2.011695 0.062510 -0.112465 8 1 0 -0.441503 -1.937012 -0.067038 9 1 0 1.753179 0.120166 -0.461583 10 1 0 1.907888 -1.601321 0.068513 11 6 0 0.627479 1.443237 1.375775 12 1 0 1.165341 2.374454 1.189007 13 1 0 -0.303708 1.402386 1.902165 14 6 0 1.529293 0.302825 1.392500 15 1 0 1.287548 -0.585718 1.935300 16 1 0 2.566248 0.600017 1.341791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393000 0.000000 3 C 2.358969 1.328197 0.000000 4 C 2.726473 2.362136 1.400800 0.000000 5 H 1.071440 2.201093 2.769381 2.623493 0.000000 6 H 1.100158 2.123069 3.322826 3.824020 1.795063 7 H 2.102100 1.088553 2.137220 3.377742 3.072035 8 H 3.370320 2.135173 1.089596 2.118177 3.855220 9 H 2.590487 2.701294 2.150430 1.072609 2.077707 10 H 3.825723 3.332337 2.137052 1.101039 3.681329 11 C 1.700005 2.517448 2.865577 2.609447 1.729274 12 H 2.176009 3.326554 3.742394 3.285792 1.738389 13 H 1.866385 2.460920 3.058914 3.224304 2.397682 14 C 2.630276 2.887094 2.519313 1.705785 2.477158 15 H 3.254365 3.105501 2.485980 1.902095 3.359276 16 H 3.365568 3.812632 3.386052 2.249798 2.887121 6 7 8 9 10 6 H 0.000000 7 H 2.345125 0.000000 8 H 4.243547 2.542765 0.000000 9 H 3.650871 3.781466 3.033855 0.000000 10 H 4.921524 4.261950 2.377119 1.807887 0.000000 11 C 2.348928 3.329640 3.827599 2.528558 3.552143 12 H 2.583040 4.139139 4.769521 2.855139 4.196865 13 H 2.177711 2.961625 3.879217 3.385583 4.156403 14 C 3.568132 3.855032 3.321319 1.876463 2.349904 15 H 4.175136 3.936819 2.970685 2.541679 2.213857 16 H 4.266803 4.833356 4.179459 2.035558 2.626893 11 12 13 14 15 11 C 0.000000 12 H 1.091487 0.000000 13 H 1.070450 1.900425 0.000000 14 C 1.453991 2.113177 2.197427 0.000000 15 H 2.205769 3.055243 2.546713 1.068916 0.000000 16 H 2.114474 2.265946 3.032236 1.079893 1.842090 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 1.329957 0.362636 0.383538 2 6 0 1.101224 -0.908289 -0.138841 3 6 0 -0.126556 -1.414799 -0.149403 4 6 0 -1.187088 -0.685105 0.402921 5 1 0 0.814211 0.806199 1.211331 6 1 0 2.356566 0.748058 0.294810 7 1 0 1.952674 -1.363875 -0.641257 8 1 0 -0.399032 -2.330361 -0.673544 9 1 0 -1.042639 -0.121379 1.303940 10 1 0 -2.187288 -1.141946 0.346508 11 6 0 0.181853 1.431506 -0.271742 12 1 0 0.267526 2.261020 0.432468 13 1 0 0.813781 1.326098 -1.129307 14 6 0 -1.162604 0.877918 -0.279766 15 1 0 -1.546632 0.370002 -1.138327 16 1 0 -1.849877 1.462974 0.313138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8430858 4.6690854 2.7111914 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 147.2038892840 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.842973 -0.014116 -0.017679 0.537481 Ang= -65.09 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) = 0.129796651238 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0060 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 0.038345634 0.049588714 0.034738797 2 6 -0.039317630 -0.020463007 -0.011648124 3 6 -0.026062710 -0.037409868 -0.007964137 4 6 0.058413082 0.036200909 0.038476506 5 1 0.012700234 0.009334792 -0.074426417 6 1 -0.004814426 0.004904069 0.002659750 7 1 -0.010704155 -0.006710896 -0.003916220 8 1 -0.007672124 -0.007985703 -0.003799980 9 1 0.012332005 0.009293511 -0.055247610 10 1 0.002876175 -0.004204691 0.002930111 11 6 -0.039822025 -0.007962475 -0.026147023 12 1 0.007173405 0.018890613 0.021740144 13 1 -0.004586382 0.006012525 0.057502747 14 6 -0.018877245 -0.044418144 -0.036829751 15 1 -0.001917457 -0.007710510 0.054113984 16 1 0.021933619 0.002640163 0.007817224 ------------------------------------------------------------------- Cartesian Forces: Max 0.074426417 RMS 0.028455005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062102885 RMS 0.012860009 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.19D-01 DEPred=-1.33D-01 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 1.4270D+00 4.0091D+00 Trust test= 8.96D-01 RLast= 1.34D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01817 0.02124 0.02142 0.02514 0.02630 Eigenvalues --- 0.02939 0.03652 0.04002 0.04628 0.05053 Eigenvalues --- 0.05157 0.05839 0.06075 0.08113 0.10021 Eigenvalues --- 0.10411 0.10531 0.10826 0.11478 0.12849 Eigenvalues --- 0.13109 0.13968 0.15783 0.15845 0.16722 Eigenvalues --- 0.19500 0.28201 0.28569 0.29869 0.31595 Eigenvalues --- 0.32894 0.33106 0.33329 0.33931 0.33940 Eigenvalues --- 0.35191 0.49539 0.51587 0.52898 0.58877 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.41021912D-02 EMin= 1.81703412D-02 Quartic linear search produced a step of 0.26015. Iteration 1 RMS(Cart)= 0.05288222 RMS(Int)= 0.01564789 Iteration 2 RMS(Cart)= 0.01205469 RMS(Int)= 0.00269747 Iteration 3 RMS(Cart)= 0.00006934 RMS(Int)= 0.00269651 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00269651 Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00003230 Iteration 2 RMS(Cart)= 0.00001434 RMS(Int)= 0.00003593 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00004107 Iteration 4 RMS(Cart)= 0.00000538 RMS(Int)= 0.00004495 Iteration 5 RMS(Cart)= 0.00000329 RMS(Int)= 0.00004754 Iteration 6 RMS(Cart)= 0.00000202 RMS(Int)= 0.00004919 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00005022 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.06210 -0.05860 0.16316 0.10434 2.73673 R2 2.02473 0.01804 -0.02040 0.03621 0.01516 2.03988 R3 2.07900 0.00698 -0.00600 0.01728 0.01129 2.09028 R4 3.21254 -0.00335 0.00000 0.00000 -0.00002 3.21253 R5 3.52696 0.01943 0.11006 0.18721 0.29529 3.82225 R6 2.50993 0.03335 -0.00896 0.10738 0.09738 2.60731 R7 2.05707 0.01115 -0.00372 0.02351 0.01979 2.07686 R8 2.64713 0.05710 -0.04831 0.14537 0.09625 2.74338 R9 2.05904 0.00985 -0.00333 0.02045 0.01711 2.07615 R10 2.02694 0.01807 -0.01166 0.03172 0.02054 2.04748 R11 2.08066 0.00518 -0.00569 0.01387 0.00818 2.08884 R12 3.22347 -0.01087 0.00000 0.00000 0.00000 3.22347 R13 3.59444 0.01493 0.11149 0.17895 0.29101 3.88545 R14 3.26785 0.02090 0.10777 0.14441 0.25375 3.52161 R15 3.28508 0.01579 0.07557 0.11229 0.19119 3.47627 R16 3.54600 0.01944 0.13138 0.16755 0.29859 3.84459 R17 2.06261 0.01287 -0.01584 0.03568 0.01687 2.07948 R18 2.02286 0.01710 -0.01705 0.02544 0.00989 2.03275 R19 2.74764 0.03413 -0.03036 0.10126 0.07194 2.81959 R20 2.01996 0.01848 -0.01339 0.02905 0.01432 2.03428 R21 2.04070 0.02142 -0.02530 0.05127 0.02596 2.06667 A1 2.19987 -0.00261 -0.03561 -0.01927 -0.05678 2.14309 A2 2.02931 0.00103 0.01051 -0.00398 0.00600 2.03530 A3 1.69270 -0.00447 -0.00660 0.01089 0.00884 1.70153 A4 1.94599 -0.00132 0.01730 -0.00079 0.01577 1.96176 A5 1.85398 0.01201 0.03991 0.05045 0.09030 1.94428 A6 1.58265 -0.00166 -0.01571 -0.01575 -0.03281 1.54984 A7 2.09752 -0.00564 0.01197 -0.01848 -0.01134 2.08618 A8 2.01141 0.00947 -0.02393 0.01929 -0.00235 2.00905 A9 2.16491 -0.00417 0.01095 -0.00227 0.01088 2.17579 A10 2.09216 -0.00514 0.01086 -0.02094 -0.01551 2.07665 A11 2.15968 -0.00319 0.00990 0.00246 0.01487 2.17455 A12 2.02423 0.00799 -0.02147 0.01684 -0.00204 2.02219 A13 2.09790 -0.00124 -0.04307 -0.02554 -0.07044 2.02746 A14 2.03915 -0.00148 0.01167 -0.00964 0.00173 2.04088 A15 1.68361 -0.00530 -0.01537 -0.00058 -0.00922 1.67439 A16 1.96432 -0.00235 0.01750 -0.00252 0.01190 1.97622 A17 1.99828 0.01553 0.05538 0.06914 0.12451 2.12280 A18 1.58773 -0.00270 -0.01254 -0.01004 -0.02703 1.56069 A19 1.22719 -0.01308 -0.04042 -0.06531 -0.10587 1.12132 A20 1.72307 -0.01423 -0.05713 -0.07325 -0.12768 1.59539 A21 1.11777 -0.01475 -0.05215 -0.07126 -0.12352 0.99425 A22 2.02149 0.01185 0.04557 0.08979 0.13604 2.15753 A23 1.77745 0.00199 -0.00862 -0.00034 -0.00972 1.76774 A24 2.14763 -0.00510 0.00182 -0.01861 -0.01902 2.12861 A25 1.94496 0.00122 -0.01934 -0.00924 -0.03382 1.91113 A26 2.09897 -0.00215 0.00132 -0.01610 -0.02412 2.07485 A27 1.12045 -0.01098 -0.04238 -0.07906 -0.12240 0.99806 A28 1.71023 0.00264 -0.00636 0.00227 -0.00416 1.70607 A29 2.03512 0.01242 0.04604 0.08012 0.12650 2.16162 A30 1.43621 -0.00238 0.00550 -0.00191 0.00385 1.44006 A31 2.11478 -0.00344 -0.00388 -0.01439 -0.02693 2.08785 A32 1.95971 -0.00073 -0.01750 -0.00787 -0.02887 1.93083 A33 2.05984 -0.00384 -0.00234 -0.02883 -0.03643 2.02340 A34 1.09824 -0.01270 -0.04392 -0.07577 -0.12120 0.97705 D1 0.60040 0.01186 0.03475 0.07812 0.11153 0.71193 D2 -2.68188 0.00905 0.02691 0.06717 0.09299 -2.58888 D3 -3.06763 0.00501 0.02175 0.02387 0.04599 -3.02165 D4 -0.06673 0.00220 0.01391 0.01292 0.02745 -0.03928 D5 -1.42298 0.00105 0.00290 0.01099 0.01439 -1.40860 D6 1.57792 -0.00177 -0.00493 0.00004 -0.00415 1.57377 D7 -1.76440 -0.00241 -0.01887 -0.04764 -0.06098 -1.82538 D8 -2.17591 -0.00512 0.00288 -0.03716 -0.03547 -2.21138 D9 1.88270 0.00354 -0.00587 0.00494 0.00348 1.88618 D10 1.47119 0.00084 0.01588 0.01542 0.02899 1.50018 D11 0.18367 0.00065 -0.00845 0.00106 -0.00590 0.17777 D12 -0.22784 -0.00205 0.01330 0.01153 0.01961 -0.20823 D13 1.96869 -0.00084 -0.02859 -0.01236 -0.04027 1.92843 D14 -0.31369 -0.00068 -0.00229 -0.01692 -0.02084 -0.33452 D15 -2.27983 -0.00037 -0.02133 -0.01782 -0.03828 -2.31812 D16 -0.03360 0.00070 -0.00335 0.00197 -0.00141 -0.03501 D17 2.97480 -0.00183 -0.01196 -0.01208 -0.02464 2.95016 D18 -3.02153 0.00265 0.00752 0.01230 0.02037 -3.00115 D19 -0.01313 0.00013 -0.00109 -0.00176 -0.00286 -0.01599 D20 -0.68129 -0.01392 -0.03892 -0.08719 -0.12577 -0.80706 D21 3.11760 -0.00497 -0.02146 -0.02634 -0.04909 3.06851 D22 1.47032 0.00103 -0.00200 -0.01321 -0.01405 1.45627 D23 2.58346 -0.01084 -0.03269 -0.07340 -0.10592 2.47754 D24 0.09916 -0.00189 -0.01522 -0.01255 -0.02924 0.06993 D25 -1.54812 0.00411 0.00423 0.00058 0.00580 -1.54231 D26 1.84873 0.00491 0.01204 0.04350 0.04741 1.89613 D27 -1.92430 -0.00340 -0.00519 -0.01696 -0.02855 -1.95285 D28 -0.14265 0.00013 0.01205 0.00552 0.01475 -0.12791 D29 -1.96947 -0.00400 0.02464 -0.00326 0.02050 -1.94897 D30 0.25477 -0.00136 -0.00751 -0.00040 -0.00844 0.24632 D31 2.26910 -0.00173 0.01681 0.00788 0.02265 2.29174 D32 -0.34657 -0.00102 -0.00309 -0.02707 -0.03433 -0.38090 D33 1.96313 0.00641 0.02057 0.01634 0.03644 1.99957 D34 -2.02430 -0.00715 -0.02476 -0.03153 -0.05829 -2.08259 D35 0.26041 -0.00179 -0.00949 0.00148 -0.00794 0.25247 D36 2.31189 -0.00594 -0.00815 -0.02316 -0.02978 2.28212 D37 0.20537 0.00143 -0.00641 0.01138 0.00889 0.21426 D38 1.68371 0.00315 0.02036 0.04837 0.06759 1.75130 D39 -1.94331 -0.01151 -0.03591 -0.06357 -0.10129 -2.04460 D40 -0.04391 0.00031 -0.00015 -0.00251 -0.00352 -0.04743 D41 -2.27504 -0.01636 -0.05277 -0.10221 -0.15294 -2.42798 D42 1.43785 -0.00129 0.00116 -0.00450 -0.00394 1.43391 D43 -1.35695 0.00231 0.00661 0.00696 0.01437 -1.34259 D44 2.69510 -0.01436 -0.04600 -0.09275 -0.13505 2.56005 D45 0.12481 0.00070 0.00793 0.00497 0.01394 0.13875 D46 2.21826 0.01694 0.05410 0.10913 0.16045 2.37871 D47 -0.01287 0.00026 0.00148 0.00943 0.01103 -0.00184 D48 -2.58316 0.01533 0.05541 0.10714 0.16003 -2.42314 D49 -0.14715 0.00039 0.01258 0.00363 0.01361 -0.13354 D50 1.92956 0.01321 0.04124 0.07155 0.11206 2.04162 D51 -1.81463 -0.00171 -0.01866 -0.02469 -0.04191 -1.85654 Item Value Threshold Converged? Maximum Force 0.063337 0.000450 NO RMS Force 0.012876 0.000300 NO Maximum Displacement 0.265806 0.001800 NO RMS Displacement 0.059955 0.001200 NO Predicted change in Energy=-6.043724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423434 1.480100 0.026372 2 6 0 -0.956860 0.145405 -0.150767 3 6 0 -0.101018 -0.936681 -0.134332 4 6 0 1.323970 -0.704264 0.017058 5 1 0 0.497864 1.806973 -0.431447 6 1 0 -1.160244 2.299482 0.122549 7 1 0 -2.053512 0.075319 -0.133289 8 1 0 -0.423095 -1.986020 -0.087518 9 1 0 1.748901 0.077420 -0.601270 10 1 0 1.971094 -1.596796 0.097375 11 6 0 0.586419 1.439181 1.393306 12 1 0 1.164234 2.354132 1.193535 13 1 0 -0.271034 1.437684 2.042823 14 6 0 1.505118 0.263611 1.409938 15 1 0 1.299642 -0.563053 2.068149 16 1 0 2.548121 0.589005 1.362023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448217 0.000000 3 C 2.443483 1.379727 0.000000 4 C 2.797313 2.439732 1.451733 0.000000 5 H 1.079460 2.226165 2.823929 2.681402 0.000000 6 H 1.106131 2.180852 3.414777 3.899351 1.816260 7 H 2.157789 1.099028 2.199176 3.469544 3.097909 8 H 3.467991 2.198153 1.098652 2.169348 3.918322 9 H 2.660919 2.743851 2.160701 1.083478 2.141328 10 H 3.899500 3.416102 2.187027 1.105365 3.746425 11 C 1.699996 2.537662 2.907055 2.651867 1.863555 12 H 2.155665 3.344348 3.767432 3.280762 1.839565 13 H 2.022647 2.636699 3.225914 3.351970 2.617172 14 C 2.667099 2.917381 2.530839 1.705787 2.605230 15 H 3.363380 3.243039 2.636734 2.056090 3.536644 16 H 3.377596 3.843203 3.403635 2.231596 2.983879 6 7 8 9 10 6 H 0.000000 7 H 2.410453 0.000000 8 H 4.353509 2.628587 0.000000 9 H 3.731568 3.831103 3.039620 0.000000 10 H 4.998689 4.364244 2.432657 1.827696 0.000000 11 C 2.325032 3.340636 3.865742 2.680316 3.579654 12 H 2.559921 4.160209 4.795584 2.957462 4.178806 13 H 2.284916 3.125497 4.035248 3.594675 4.244994 14 C 3.592533 3.883407 3.319822 2.034467 2.324020 15 H 4.246234 4.061710 3.104763 2.781697 2.324527 16 H 4.267786 4.865681 4.190471 2.180595 2.590370 11 12 13 14 15 11 C 0.000000 12 H 1.100415 0.000000 13 H 1.075686 1.902935 0.000000 14 C 1.492062 2.129157 2.221195 0.000000 15 H 2.230032 3.048484 2.543740 1.076493 0.000000 16 H 2.138237 2.249268 3.021818 1.093632 1.839716 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 1.411018 -0.077685 0.406663 2 6 0 0.764077 -1.242669 -0.160445 3 6 0 -0.613552 -1.318060 -0.170570 4 6 0 -1.381353 -0.242245 0.429954 5 1 0 1.068168 0.398322 1.312812 6 1 0 2.508509 -0.012064 0.285291 7 1 0 1.431835 -1.933551 -0.693966 8 1 0 -1.193083 -2.068860 -0.725078 9 1 0 -1.049600 0.095157 1.404647 10 1 0 -2.481475 -0.301751 0.340377 11 6 0 0.665322 1.290576 -0.272884 12 1 0 0.981250 2.033606 0.474785 13 1 0 1.203889 1.143523 -1.192352 14 6 0 -0.823991 1.201285 -0.287877 15 1 0 -1.335384 0.994145 -1.212219 16 1 0 -1.263230 1.984268 0.336652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682223 4.5413313 2.6297637 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 145.2856305111 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985895 -0.006927 -0.001155 0.167219 Ang= -19.27 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) = 0.730576416962E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0034 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 0.036010261 -0.005057769 0.050010358 2 6 0.021587113 -0.033058941 -0.000707368 3 6 -0.029597795 0.026768411 0.000254571 4 6 0.006438419 0.043545424 0.051001123 5 1 0.004447873 0.004896431 -0.056954629 6 1 -0.002188685 -0.001798234 -0.000022579 7 1 0.001589048 -0.006465945 -0.004519018 8 1 -0.005449729 0.002929352 -0.004935512 9 1 0.007945003 0.003277677 -0.035426135 10 1 -0.001691869 -0.001232551 0.000565474 11 6 -0.031502579 -0.018753294 -0.047183369 12 1 0.004326862 0.013008875 0.020883395 13 1 0.000117711 0.003936399 0.039608708 14 6 -0.021415985 -0.030442734 -0.055705709 15 1 -0.003289383 -0.002953442 0.035619300 16 1 0.012673735 0.001400343 0.007511391 ------------------------------------------------------------------- Cartesian Forces: Max 0.056954629 RMS 0.024171851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049845777 RMS 0.008929923 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.67D-02 DEPred=-6.04D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-01 DXNew= 2.4000D+00 2.5915D+00 Trust test= 9.39D-01 RLast= 8.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01752 0.02118 0.02135 0.02420 0.02613 Eigenvalues --- 0.02932 0.03150 0.04192 0.04512 0.04997 Eigenvalues --- 0.05318 0.06100 0.06152 0.07872 0.09948 Eigenvalues --- 0.10180 0.10406 0.10769 0.11648 0.12517 Eigenvalues --- 0.13153 0.13994 0.15424 0.15787 0.16519 Eigenvalues --- 0.19428 0.28335 0.28425 0.30593 0.31882 Eigenvalues --- 0.32884 0.33106 0.33528 0.33887 0.33940 Eigenvalues --- 0.34758 0.46683 0.51885 0.53935 0.73785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.48916081D-02 EMin= 1.75159068D-02 Quartic linear search produced a step of 0.91872. Iteration 1 RMS(Cart)= 0.05967510 RMS(Int)= 0.03788981 Iteration 2 RMS(Cart)= 0.02721349 RMS(Int)= 0.00504502 Iteration 3 RMS(Cart)= 0.00029993 RMS(Int)= 0.00503668 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00503668 Iteration 1 RMS(Cart)= 0.00027435 RMS(Int)= 0.00036460 Iteration 2 RMS(Cart)= 0.00016172 RMS(Int)= 0.00040621 Iteration 3 RMS(Cart)= 0.00009564 RMS(Int)= 0.00046272 Iteration 4 RMS(Cart)= 0.00005671 RMS(Int)= 0.00050372 Iteration 5 RMS(Cart)= 0.00003369 RMS(Int)= 0.00053005 Iteration 6 RMS(Cart)= 0.00002004 RMS(Int)= 0.00054628 Iteration 7 RMS(Cart)= 0.00001194 RMS(Int)= 0.00055611 Iteration 8 RMS(Cart)= 0.00000712 RMS(Int)= 0.00056202 Iteration 9 RMS(Cart)= 0.00000425 RMS(Int)= 0.00056556 Iteration 10 RMS(Cart)= 0.00000254 RMS(Int)= 0.00056768 Iteration 11 RMS(Cart)= 0.00000151 RMS(Int)= 0.00056894 Iteration 12 RMS(Cart)= 0.00000090 RMS(Int)= 0.00056970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73673 0.00445 0.09586 -0.05949 0.03533 2.77207 R2 2.03988 0.01220 0.01393 0.02099 0.03210 2.07198 R3 2.09028 0.00012 0.01037 -0.01686 -0.00649 2.08380 R4 3.21253 -0.01944 -0.00002 0.00000 0.00000 3.21253 R5 3.82225 0.00769 0.27129 0.13231 0.40184 4.22409 R6 2.60731 -0.04985 0.08946 -0.14442 -0.05566 2.55164 R7 2.07686 -0.00125 0.01819 -0.02135 -0.00317 2.07369 R8 2.74338 0.00550 0.08843 -0.05119 0.03756 2.78094 R9 2.07615 -0.00141 0.01572 -0.02049 -0.00477 2.07138 R10 2.04748 0.01331 0.01887 0.02123 0.04036 2.08784 R11 2.08884 0.00005 0.00751 -0.01375 -0.00624 2.08260 R12 3.22347 -0.02727 0.00000 0.00000 0.00000 3.22347 R13 3.88545 0.00386 0.26735 0.12992 0.39800 4.28345 R14 3.52161 0.00877 0.23313 0.12861 0.36666 3.88827 R15 3.47627 0.01147 0.17565 0.17219 0.35644 3.83271 R16 3.84459 0.00487 0.27432 0.13584 0.41009 4.25467 R17 2.07948 0.00802 0.01550 -0.00155 0.00936 2.08884 R18 2.03275 0.01218 0.00909 0.01429 0.02606 2.05881 R19 2.81959 -0.00545 0.06610 -0.05021 0.01661 2.83620 R20 2.03428 0.01337 0.01315 0.01987 0.03181 2.06609 R21 2.06667 0.01217 0.02385 0.00057 0.02442 2.09109 A1 2.14309 -0.00327 -0.05216 -0.03214 -0.09110 2.05200 A2 2.03530 -0.00162 0.00551 -0.02576 -0.02180 2.01350 A3 1.70153 -0.00273 0.00812 0.02200 0.03541 1.73694 A4 1.96176 0.00033 0.01449 0.01864 0.02972 1.99148 A5 1.94428 0.01303 0.08296 0.04841 0.12998 2.07426 A6 1.54984 -0.00260 -0.03015 -0.00347 -0.03411 1.51573 A7 2.08618 0.00209 -0.01042 0.00772 -0.01284 2.07334 A8 2.00905 0.00645 -0.00216 0.01614 0.01884 2.02790 A9 2.17579 -0.00838 0.00999 -0.02095 -0.00600 2.16979 A10 2.07665 0.00154 -0.01425 0.00731 -0.01575 2.06090 A11 2.17455 -0.00751 0.01366 -0.02094 -0.00299 2.17156 A12 2.02219 0.00602 -0.00187 0.01585 0.01830 2.04049 A13 2.02746 -0.00186 -0.06471 -0.02329 -0.09566 1.93180 A14 2.04088 -0.00345 0.00159 -0.02983 -0.02971 2.01117 A15 1.67439 -0.00371 -0.00847 0.00439 0.00510 1.67949 A16 1.97622 -0.00139 0.01093 0.00544 0.00878 1.98499 A17 2.12280 0.01537 0.11439 0.05806 0.17234 2.29514 A18 1.56069 -0.00332 -0.02483 -0.00117 -0.03170 1.52900 A19 1.12132 -0.01419 -0.09727 -0.05404 -0.15003 0.97129 A20 1.59539 -0.01421 -0.11730 -0.07902 -0.18824 1.40715 A21 0.99425 -0.01524 -0.11348 -0.05601 -0.17042 0.82383 A22 2.15753 0.01381 0.12498 0.06260 0.19013 2.34766 A23 1.76774 -0.00311 -0.00893 -0.01305 -0.02270 1.74504 A24 2.12861 -0.00488 -0.01747 -0.03802 -0.06251 2.06610 A25 1.91113 0.00469 -0.03108 0.02275 -0.01931 1.89183 A26 2.07485 -0.00651 -0.02216 -0.03147 -0.07038 2.00447 A27 0.99806 -0.01269 -0.11245 -0.05505 -0.16986 0.82820 A28 1.70607 -0.00289 -0.00382 -0.00993 -0.01261 1.69346 A29 2.16162 0.01501 0.11622 0.05622 0.17518 2.33680 A30 1.44006 -0.00091 0.00354 0.02345 0.02795 1.46801 A31 2.08785 -0.00812 -0.02474 -0.03906 -0.07799 2.00987 A32 1.93083 0.00393 -0.02653 0.01638 -0.01715 1.91368 A33 2.02340 -0.00316 -0.03347 -0.02072 -0.06441 1.95899 A34 0.97705 -0.01475 -0.11135 -0.05407 -0.16875 0.80830 D1 0.71193 0.00938 0.10246 0.06809 0.16463 0.87657 D2 -2.58888 0.00960 0.08543 0.08493 0.16421 -2.42467 D3 -3.02165 0.00096 0.04225 0.00061 0.04513 -2.97651 D4 -0.03928 0.00118 0.02522 0.01746 0.04471 0.00543 D5 -1.40860 -0.00360 0.01322 0.00392 0.02062 -1.38798 D6 1.57377 -0.00339 -0.00381 0.02076 0.02020 1.59397 D7 -1.82538 -0.00487 -0.05603 -0.05611 -0.10344 -1.92882 D8 -2.21138 -0.00719 -0.03259 -0.04935 -0.07945 -2.29083 D9 1.88618 0.00377 0.00319 0.02141 0.02941 1.91559 D10 1.50018 0.00144 0.02663 0.02817 0.05340 1.55358 D11 0.17777 0.00054 -0.00542 -0.00574 -0.01151 0.16626 D12 -0.20823 -0.00179 0.01801 0.00102 0.01248 -0.19575 D13 1.92843 0.00061 -0.03699 -0.00285 -0.03632 1.89211 D14 -0.33452 -0.00029 -0.01914 -0.00243 -0.02334 -0.35787 D15 -2.31812 -0.00150 -0.03517 -0.02839 -0.06234 -2.38045 D16 -0.03501 0.00108 -0.00130 0.00347 0.00134 -0.03366 D17 2.95016 0.00206 -0.02264 0.02262 -0.00057 2.94959 D18 -3.00115 -0.00073 0.01872 -0.01903 -0.00051 -3.00167 D19 -0.01599 0.00026 -0.00262 0.00012 -0.00243 -0.01841 D20 -0.80706 -0.01047 -0.11555 -0.07081 -0.18261 -0.98967 D21 3.06851 -0.00120 -0.04510 -0.01112 -0.05796 3.01055 D22 1.45627 0.00488 -0.01291 -0.00832 -0.02147 1.43480 D23 2.47754 -0.01020 -0.09731 -0.08511 -0.17923 2.29831 D24 0.06993 -0.00093 -0.02686 -0.02542 -0.05458 0.01535 D25 -1.54231 0.00515 0.00533 -0.02262 -0.01809 -1.56041 D26 1.89613 0.00589 0.04355 0.04303 0.07694 1.97307 D27 -1.95285 -0.00389 -0.02623 -0.02850 -0.06069 -2.01354 D28 -0.12791 -0.00003 0.01355 0.00906 0.01938 -0.10853 D29 -1.94897 -0.00453 0.01883 -0.01771 -0.00120 -1.95018 D30 0.24632 -0.00126 -0.00776 -0.01126 -0.01801 0.22831 D31 2.29174 -0.00054 0.02080 0.01225 0.03192 2.32367 D32 -0.38090 -0.00124 -0.03154 -0.00733 -0.04932 -0.43022 D33 1.99957 -0.00137 0.03348 -0.00977 0.02199 2.02155 D34 -2.08259 0.00124 -0.05355 0.00937 -0.04631 -2.12890 D35 0.25247 -0.00122 -0.00730 -0.01156 -0.01694 0.23553 D36 2.28212 -0.00291 -0.02736 -0.01040 -0.03264 2.24948 D37 0.21426 0.00183 0.00817 0.00074 0.01706 0.23133 D38 1.75130 0.00836 0.06210 0.05877 0.11173 1.86303 D39 -2.04460 -0.00161 -0.09306 -0.01409 -0.10321 -2.14781 D40 -0.04743 0.00143 -0.00323 0.00920 0.00598 -0.04144 D41 -2.42798 -0.01031 -0.14051 -0.02875 -0.16266 -2.59064 D42 1.43391 -0.00020 -0.00362 0.03242 0.02964 1.46355 D43 -1.34259 0.00082 0.01320 -0.02477 -0.00959 -1.35218 D44 2.56005 -0.01093 -0.12408 -0.06273 -0.17824 2.38181 D45 0.13875 -0.00081 0.01281 -0.00155 0.01406 0.15282 D46 2.37871 0.01241 0.14741 0.05822 0.19770 2.57641 D47 -0.00184 0.00066 0.01013 0.02027 0.02905 0.02721 D48 -2.42314 0.01078 0.14702 0.08145 0.22135 -2.20179 D49 -0.13354 -0.00011 0.01250 0.00911 0.01786 -0.11568 D50 2.04162 0.00259 0.10296 0.01026 0.10714 2.14876 D51 -1.85654 -0.00545 -0.03851 -0.04021 -0.07186 -1.92840 Item Value Threshold Converged? Maximum Force 0.046810 0.000450 NO RMS Force 0.007599 0.000300 NO Maximum Displacement 0.367605 0.001800 NO RMS Displacement 0.079901 0.001200 NO Predicted change in Energy=-3.933965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394201 1.478610 0.013707 2 6 0 -0.944255 0.133371 -0.185310 3 6 0 -0.101798 -0.921803 -0.175092 4 6 0 1.336238 -0.658479 -0.006708 5 1 0 0.463240 1.772656 -0.603161 6 1 0 -1.140460 2.277555 0.157673 7 1 0 -2.038519 0.051509 -0.177360 8 1 0 -0.421594 -1.969695 -0.141158 9 1 0 1.701025 0.030758 -0.789361 10 1 0 1.965557 -1.553639 0.124411 11 6 0 0.555454 1.424715 1.422691 12 1 0 1.161587 2.326295 1.218740 13 1 0 -0.167073 1.459882 2.237352 14 6 0 1.468968 0.234037 1.440879 15 1 0 1.290081 -0.476660 2.252220 16 1 0 2.521916 0.572386 1.404984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466914 0.000000 3 C 2.425516 1.350270 0.000000 4 C 2.749907 2.420655 1.471611 0.000000 5 H 1.096446 2.200658 2.786148 2.651094 0.000000 6 H 1.102698 2.180289 3.380154 3.844652 1.845439 7 H 2.185613 1.097351 2.167540 3.452852 3.066341 8 H 3.451890 2.167489 1.096129 2.197119 3.873186 9 H 2.670425 2.715311 2.129523 1.104836 2.144993 10 H 3.843858 3.377711 2.182401 1.102064 3.721633 11 C 1.699995 2.549973 2.913938 2.644334 2.057581 12 H 2.142696 3.348856 3.753538 3.231269 2.028183 13 H 2.235292 2.869308 3.390659 3.432667 2.926369 14 C 2.656536 2.911746 2.532713 1.705787 2.748989 15 H 3.416259 3.362431 2.833253 2.266703 3.727772 16 H 3.355686 3.838764 3.407802 2.216695 3.116319 6 7 8 9 10 6 H 0.000000 7 H 2.423641 0.000000 8 H 4.318009 2.588634 0.000000 9 H 3.744197 3.789349 2.987890 0.000000 10 H 4.932190 4.324371 2.437646 1.848044 0.000000 11 C 2.281169 3.342836 3.862935 2.854579 3.541823 12 H 2.535283 4.167064 4.776119 3.097249 4.110695 13 H 2.437445 3.364024 4.181398 3.833168 4.253697 14 C 3.554111 3.867102 3.306584 2.251476 2.274967 15 H 4.228517 4.154684 3.299582 3.110878 2.478653 16 H 4.228048 4.855172 4.185329 2.404656 2.543499 11 12 13 14 15 11 C 0.000000 12 H 1.105368 0.000000 13 H 1.089474 1.885093 0.000000 14 C 1.500851 2.126352 2.194014 0.000000 15 H 2.200686 2.990175 2.423575 1.093327 0.000000 16 H 2.143304 2.227415 2.951465 1.106556 1.826396 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 0.199725 1.377734 0.422537 2 6 0 1.304623 0.643210 -0.203172 3 6 0 1.267096 -0.706523 -0.209697 4 6 0 0.133870 -1.371212 0.453345 5 1 0 -0.098295 1.080484 1.434970 6 1 0 0.202752 2.467742 0.255763 7 1 0 2.026968 1.244809 -0.769276 8 1 0 1.942824 -1.342345 -0.793325 9 1 0 0.061268 -1.057244 1.510141 10 1 0 0.080222 -2.462624 0.310218 11 6 0 -1.241514 0.775506 -0.248383 12 1 0 -1.923359 1.118639 0.551108 13 1 0 -1.306049 1.254323 -1.224869 14 6 0 -1.264604 -0.724856 -0.278916 15 1 0 -1.316528 -1.168673 -1.276761 16 1 0 -2.064978 -1.098259 0.387746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012537 4.4259589 2.6498395 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 144.7761768170 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735277 -0.013728 -0.012758 -0.677508 Ang= -85.34 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) = 0.337530462056E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0016 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 0.036525315 -0.012090127 0.063758094 2 6 0.004387658 -0.002621666 0.003441742 3 6 -0.003281000 0.004874753 0.005183430 4 6 -0.006504154 0.035478869 0.060300127 5 1 -0.003809806 0.003218380 -0.028630537 6 1 -0.002937607 0.001444657 -0.003094510 7 1 -0.000084801 -0.003451987 -0.004735855 8 1 -0.003272190 0.000144431 -0.005272777 9 1 0.007150292 -0.000408619 -0.005638991 10 1 0.001731956 -0.003283609 -0.002323414 11 6 -0.027022156 -0.011968524 -0.060009187 12 1 0.002587586 0.010986732 0.016355431 13 1 -0.001022468 0.003620560 0.013196646 14 6 -0.007978975 -0.021409412 -0.066572129 15 1 -0.002904848 -0.004226333 0.008213299 16 1 0.006435198 -0.000308106 0.005828630 ------------------------------------------------------------------- Cartesian Forces: Max 0.066572129 RMS 0.021312547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030987792 RMS 0.006690654 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.93D-02 DEPred=-3.93D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 4.0363D+00 3.5860D+00 Trust test= 9.99D-01 RLast= 1.20D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01546 0.01900 0.02127 0.02348 0.02428 Eigenvalues --- 0.02645 0.03050 0.04175 0.04518 0.04866 Eigenvalues --- 0.05746 0.06061 0.06653 0.07598 0.09481 Eigenvalues --- 0.09910 0.10183 0.10609 0.11874 0.12425 Eigenvalues --- 0.13301 0.14006 0.14852 0.15793 0.16350 Eigenvalues --- 0.19424 0.28005 0.28122 0.31140 0.31396 Eigenvalues --- 0.32195 0.33087 0.33107 0.33918 0.33955 Eigenvalues --- 0.34671 0.45391 0.51852 0.53971 0.73301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.38530946D-03 EMin= 1.54603666D-02 Quartic linear search produced a step of 0.27211. Iteration 1 RMS(Cart)= 0.04600991 RMS(Int)= 0.00461895 Iteration 2 RMS(Cart)= 0.00311116 RMS(Int)= 0.00171524 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00171517 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171517 Iteration 1 RMS(Cart)= 0.00012407 RMS(Int)= 0.00016259 Iteration 2 RMS(Cart)= 0.00007216 RMS(Int)= 0.00018125 Iteration 3 RMS(Cart)= 0.00004209 RMS(Int)= 0.00020618 Iteration 4 RMS(Cart)= 0.00002460 RMS(Int)= 0.00022398 Iteration 5 RMS(Cart)= 0.00001440 RMS(Int)= 0.00023522 Iteration 6 RMS(Cart)= 0.00000844 RMS(Int)= 0.00024205 Iteration 7 RMS(Cart)= 0.00000496 RMS(Int)= 0.00024612 Iteration 8 RMS(Cart)= 0.00000291 RMS(Int)= 0.00024853 Iteration 9 RMS(Cart)= 0.00000171 RMS(Int)= 0.00024995 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00025079 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77207 -0.00177 0.00961 -0.00722 0.00175 2.77381 R2 2.07198 0.01018 0.00873 0.02638 0.03446 2.10644 R3 2.08380 0.00263 -0.00177 0.00813 0.00636 2.09016 R4 3.21253 -0.02644 0.00000 0.00000 0.00000 3.21253 R5 4.22409 -0.00963 0.10934 -0.00371 0.10617 4.33026 R6 2.55164 -0.01324 -0.01515 0.01110 -0.00416 2.54748 R7 2.07369 0.00031 -0.00086 0.00364 0.00278 2.07647 R8 2.78094 -0.00119 0.01022 -0.00462 0.00613 2.78707 R9 2.07138 0.00065 -0.00130 0.00474 0.00345 2.07483 R10 2.08784 0.01207 0.01098 0.02740 0.03856 2.12640 R11 2.08260 0.00338 -0.00170 0.01076 0.00906 2.09166 R12 3.22347 -0.03099 0.00000 0.00000 0.00000 3.22347 R13 4.28345 -0.01312 0.10830 -0.01931 0.08952 4.37297 R14 3.88827 -0.00537 0.09977 0.02307 0.12414 4.01241 R15 3.83271 0.00596 0.09699 0.15149 0.25079 4.08350 R16 4.25467 -0.01380 0.11159 -0.01965 0.09170 4.34637 R17 2.08884 0.00701 0.00255 0.01238 0.01399 2.10283 R18 2.05881 0.01345 0.00709 0.03119 0.03844 2.09725 R19 2.83620 -0.00064 0.00452 -0.01258 -0.00795 2.82825 R20 2.06609 0.01505 0.00866 0.03618 0.04446 2.11055 R21 2.09109 0.00584 0.00665 0.01303 0.01967 2.11076 A1 2.05200 -0.00224 -0.02479 -0.01663 -0.04442 2.00757 A2 2.01350 -0.00058 -0.00593 -0.01677 -0.02501 1.98849 A3 1.73694 -0.00290 0.00963 0.02435 0.03505 1.77199 A4 1.99148 -0.00267 0.00809 -0.01680 -0.01234 1.97914 A5 2.07426 0.01076 0.03537 0.01305 0.04811 2.12237 A6 1.51573 -0.00025 -0.00928 0.03511 0.02657 1.54229 A7 2.07334 0.00125 -0.00349 0.01765 0.01059 2.08393 A8 2.02790 0.00380 0.00513 0.01604 0.02254 2.05044 A9 2.16979 -0.00487 -0.00163 -0.02713 -0.02755 2.14224 A10 2.06090 0.00058 -0.00429 0.01930 0.01271 2.07361 A11 2.17156 -0.00409 -0.00081 -0.02688 -0.02695 2.14461 A12 2.04049 0.00356 0.00498 0.01288 0.01873 2.05922 A13 1.93180 0.00147 -0.02603 0.01837 -0.01058 1.92122 A14 2.01117 -0.00219 -0.00808 -0.01784 -0.02698 1.98420 A15 1.67949 -0.00411 0.00139 0.00884 0.01194 1.69144 A16 1.98499 -0.00431 0.00239 -0.02876 -0.02889 1.95611 A17 2.29514 0.00841 0.04689 -0.01077 0.03597 2.33110 A18 1.52900 0.00057 -0.00862 0.03029 0.02117 1.55017 A19 0.97129 -0.01039 -0.04082 -0.00895 -0.04947 0.92182 A20 1.40715 -0.00952 -0.05122 -0.01969 -0.06868 1.33847 A21 0.82383 -0.00783 -0.04637 0.01192 -0.03473 0.78911 A22 2.34766 0.00670 0.05174 -0.01457 0.03835 2.38601 A23 1.74504 0.00036 -0.00618 0.03316 0.02590 1.77094 A24 2.06610 -0.00720 -0.01701 -0.05973 -0.07923 1.98687 A25 1.89183 0.00511 -0.00525 0.04492 0.03440 1.92623 A26 2.00447 -0.00527 -0.01915 -0.02733 -0.04973 1.95474 A27 0.82820 -0.00733 -0.04622 0.00552 -0.04171 0.78649 A28 1.69346 0.00178 -0.00343 0.03674 0.03329 1.72675 A29 2.33680 0.00701 0.04767 -0.01837 0.03044 2.36724 A30 1.46801 -0.00030 0.00761 0.02795 0.03530 1.50331 A31 2.00987 -0.00683 -0.02122 -0.03207 -0.05583 1.95404 A32 1.91368 0.00345 -0.00467 0.03025 0.02255 1.93623 A33 1.95899 -0.00271 -0.01753 -0.02015 -0.04037 1.91863 A34 0.80830 -0.00765 -0.04592 0.01367 -0.03324 0.77506 D1 0.87657 0.00842 0.04480 0.05992 0.10228 0.97885 D2 -2.42467 0.00910 0.04468 0.09994 0.14231 -2.28236 D3 -2.97651 0.00000 0.01228 -0.01418 -0.00017 -2.97669 D4 0.00543 0.00068 0.01217 0.02584 0.03986 0.04529 D5 -1.38798 -0.00177 0.00561 0.03383 0.04082 -1.34716 D6 1.59397 -0.00109 0.00550 0.07385 0.08085 1.67482 D7 -1.92882 -0.00194 -0.02815 -0.02184 -0.04676 -1.97557 D8 -2.29083 -0.00572 -0.02162 -0.02390 -0.04304 -2.33387 D9 1.91559 0.00555 0.00800 0.05133 0.06004 1.97563 D10 1.55358 0.00177 0.01453 0.04928 0.06376 1.61734 D11 0.16626 0.00162 -0.00313 0.01031 0.00676 0.17302 D12 -0.19575 -0.00215 0.00340 0.00826 0.01047 -0.18527 D13 1.89211 0.00119 -0.00988 -0.00812 -0.01645 1.87566 D14 -0.35787 -0.00052 -0.00635 -0.01534 -0.02190 -0.37977 D15 -2.38045 0.00051 -0.01696 -0.01910 -0.03562 -2.41607 D16 -0.03366 0.00142 0.00037 0.01002 0.00999 -0.02368 D17 2.94959 0.00211 -0.00015 0.05218 0.05089 3.00048 D18 -3.00167 -0.00024 -0.00014 -0.03820 -0.03740 -3.03907 D19 -0.01841 0.00045 -0.00066 0.00396 0.00350 -0.01491 D20 -0.98967 -0.00728 -0.04969 -0.05039 -0.09895 -1.08863 D21 3.01055 -0.00053 -0.01577 -0.01057 -0.02695 2.98361 D22 1.43480 0.00102 -0.00584 -0.04640 -0.05248 1.38232 D23 2.29831 -0.00724 -0.04877 -0.08564 -0.13368 2.16463 D24 0.01535 -0.00049 -0.01485 -0.04582 -0.06167 -0.04633 D25 -1.56041 0.00106 -0.00492 -0.08166 -0.08721 -1.64762 D26 1.97307 0.00169 0.02093 0.01574 0.03487 2.00794 D27 -2.01354 -0.00391 -0.01651 -0.01823 -0.03510 -2.04863 D28 -0.10853 -0.00123 0.00527 -0.01115 -0.00639 -0.11492 D29 -1.95018 -0.00361 -0.00033 -0.01208 -0.01296 -1.96314 D30 0.22831 0.00018 -0.00490 0.01817 0.01353 0.24184 D31 2.32367 -0.00144 0.00869 0.00276 0.01161 2.33528 D32 -0.43022 -0.00070 -0.01342 -0.01096 -0.02706 -0.45729 D33 2.02155 -0.00092 0.00598 -0.02955 -0.02493 1.99662 D34 -2.12890 0.00161 -0.01260 0.04137 0.02858 -2.10033 D35 0.23553 0.00005 -0.00461 0.01732 0.01322 0.24875 D36 2.24948 -0.00173 -0.00888 0.01062 0.00294 2.25242 D37 0.23133 0.00196 0.00464 0.00620 0.01281 0.24414 D38 1.86303 0.00531 0.03040 0.03366 0.05773 1.92077 D39 -2.14781 -0.00017 -0.02808 0.01005 -0.01418 -2.16200 D40 -0.04144 0.00220 0.00163 0.02437 0.02656 -0.01488 D41 -2.59064 -0.00342 -0.04426 0.04258 0.00093 -2.58971 D42 1.46355 0.00286 0.00806 0.07005 0.07944 1.54299 D43 -1.35218 -0.00299 -0.00261 -0.05697 -0.05985 -1.41203 D44 2.38181 -0.00862 -0.04850 -0.03876 -0.08548 2.29633 D45 0.15282 -0.00234 0.00383 -0.01129 -0.00697 0.14584 D46 2.57641 0.00726 0.05379 0.01040 0.06165 2.63806 D47 0.02721 0.00163 0.00791 0.02861 0.03602 0.06323 D48 -2.20179 0.00792 0.06023 0.05608 0.11453 -2.08725 D49 -0.11568 -0.00106 0.00486 -0.01020 -0.00604 -0.12172 D50 2.14876 0.00115 0.02915 -0.01605 0.01010 2.15886 D51 -1.92840 -0.00226 -0.01955 -0.01903 -0.03553 -1.96393 Item Value Threshold Converged? Maximum Force 0.012319 0.000450 NO RMS Force 0.003408 0.000300 NO Maximum Displacement 0.154664 0.001800 NO RMS Displacement 0.046601 0.001200 NO Predicted change in Energy=-7.557577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413180 1.483040 0.035932 2 6 0 -0.943441 0.132858 -0.188528 3 6 0 -0.099011 -0.917960 -0.190094 4 6 0 1.342054 -0.671979 0.004880 5 1 0 0.390750 1.797193 -0.669417 6 1 0 -1.193621 2.252818 0.183348 7 1 0 -2.035305 0.017918 -0.233640 8 1 0 -0.444037 -1.959782 -0.222741 9 1 0 1.742414 -0.036927 -0.833329 10 1 0 1.935501 -1.595400 0.147190 11 6 0 0.579317 1.442626 1.415535 12 1 0 1.170520 2.372759 1.261945 13 1 0 -0.085228 1.475058 2.303805 14 6 0 1.481872 0.248890 1.433922 15 1 0 1.272869 -0.419321 2.304079 16 1 0 2.554694 0.559708 1.441618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467839 0.000000 3 C 2.431993 1.348066 0.000000 4 C 2.779554 2.430773 1.474853 0.000000 5 H 1.114681 2.186626 2.800299 2.730653 0.000000 6 H 1.106064 2.166821 3.375124 3.875040 1.856080 7 H 2.202394 1.098823 2.151046 3.455344 3.039977 8 H 3.452664 2.151677 1.097953 2.213678 3.874435 9 H 2.777139 2.767384 2.140284 1.125243 2.284264 10 H 3.873690 3.374594 2.170696 1.106859 3.816122 11 C 1.699997 2.570468 2.934372 2.653916 2.123276 12 H 2.191532 3.404388 3.814309 3.298494 2.160897 13 H 2.291477 2.957998 3.456335 3.454266 3.028263 14 C 2.658708 2.920266 2.549148 1.705787 2.830517 15 H 3.406792 3.380832 2.889913 2.314074 3.812184 16 H 3.411271 3.882850 3.447917 2.247612 3.266572 6 7 8 9 10 6 H 0.000000 7 H 2.424270 0.000000 8 H 4.297997 2.538415 0.000000 9 H 3.859646 3.825414 2.975022 0.000000 10 H 4.959989 4.302920 2.435533 1.851361 0.000000 11 C 2.306080 3.403794 3.912490 2.932450 3.560553 12 H 2.601331 4.249630 4.856130 3.244044 4.192154 13 H 2.515906 3.516344 4.279054 3.932935 4.261695 14 C 3.569023 3.899313 3.366287 2.300000 2.294093 15 H 4.209680 4.192280 3.421346 3.195313 2.544487 16 H 4.301131 4.916107 4.255620 2.488203 2.589099 11 12 13 14 15 11 C 0.000000 12 H 1.112771 0.000000 13 H 1.109818 1.862322 0.000000 14 C 1.496646 2.153447 2.171632 0.000000 15 H 2.176550 2.981984 2.330901 1.116854 0.000000 16 H 2.163871 2.288094 2.924110 1.116966 1.829047 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 0.024455 1.405142 0.400082 2 6 0 1.216779 0.802723 -0.208199 3 6 0 1.353681 -0.538374 -0.208600 4 6 0 0.309674 -1.359550 0.432424 5 1 0 -0.154317 1.125707 1.464257 6 1 0 -0.078311 2.489452 0.207492 7 1 0 1.903817 1.470403 -0.746338 8 1 0 2.151816 -1.055846 -0.756964 9 1 0 0.250886 -1.121352 1.530594 10 1 0 0.421893 -2.445088 0.247623 11 6 0 -1.346473 0.610391 -0.215479 12 1 0 -2.099991 0.889613 0.554264 13 1 0 -1.553098 1.034483 -1.220043 14 6 0 -1.172574 -0.875475 -0.259184 15 1 0 -1.218876 -1.270851 -1.302686 16 1 0 -1.937067 -1.385664 0.375537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834695 4.3614111 2.6026608 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 144.1393106029 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997977 -0.001223 -0.004558 -0.063400 Ang= -7.29 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) = 0.250578628921E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0012 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 0.045126834 -0.007359672 0.056624583 2 6 0.004143313 -0.003875238 0.003850512 3 6 -0.001561641 0.005333704 0.005144451 4 6 -0.003391528 0.038740856 0.052743259 5 1 -0.009611036 0.000512012 -0.013487253 6 1 0.000576120 0.001079799 -0.000367077 7 1 0.000529482 -0.000598195 -0.003333335 8 1 -0.000290791 0.000471365 -0.003823494 9 1 0.001516396 -0.004450608 0.007325486 10 1 0.001388323 0.000178275 -0.000123322 11 6 -0.035762757 -0.003322086 -0.052045760 12 1 0.000124878 0.003218365 0.009303455 13 1 0.001101338 0.002720099 -0.000735866 14 6 -0.002503779 -0.031148781 -0.056933456 15 1 0.000123069 -0.000030966 -0.006131303 16 1 -0.001508221 -0.001468930 0.001989121 ------------------------------------------------------------------- Cartesian Forces: Max 0.056933456 RMS 0.019602768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032436037 RMS 0.006407391 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.70D-03 DEPred=-7.56D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 5.0454D+00 1.6585D+00 Trust test= 1.15D+00 RLast= 5.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01517 0.01758 0.01987 0.02145 0.02322 Eigenvalues --- 0.02603 0.03106 0.04227 0.04640 0.04965 Eigenvalues --- 0.05989 0.06138 0.06672 0.07351 0.08745 Eigenvalues --- 0.09230 0.09724 0.10337 0.12028 0.12406 Eigenvalues --- 0.13379 0.14034 0.14636 0.15888 0.16492 Eigenvalues --- 0.19277 0.27874 0.27968 0.31028 0.31438 Eigenvalues --- 0.32962 0.33106 0.33816 0.33936 0.33989 Eigenvalues --- 0.35828 0.45487 0.52011 0.54100 0.72414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.25600752D-03 EMin= 1.51734611D-02 Quartic linear search produced a step of 0.54534. Iteration 1 RMS(Cart)= 0.03682677 RMS(Int)= 0.00211744 Iteration 2 RMS(Cart)= 0.00155715 RMS(Int)= 0.00094465 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00094465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094465 Iteration 1 RMS(Cart)= 0.00005961 RMS(Int)= 0.00007526 Iteration 2 RMS(Cart)= 0.00003333 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00001879 RMS(Int)= 0.00009516 Iteration 4 RMS(Cart)= 0.00001066 RMS(Int)= 0.00010287 Iteration 5 RMS(Cart)= 0.00000609 RMS(Int)= 0.00010760 Iteration 6 RMS(Cart)= 0.00000350 RMS(Int)= 0.00011040 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00011203 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00011297 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00011352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77381 -0.00298 0.00095 -0.00362 -0.00289 2.77092 R2 2.10644 0.00001 0.01879 -0.01947 -0.00033 2.10611 R3 2.09016 0.00030 0.00347 -0.00118 0.00229 2.09245 R4 3.21253 -0.02937 0.00000 0.00000 0.00000 3.21253 R5 4.33026 -0.01454 0.05790 -0.01400 0.04499 4.37525 R6 2.54748 -0.01142 -0.00227 -0.01003 -0.01213 2.53534 R7 2.07647 -0.00033 0.00152 -0.00040 0.00112 2.07759 R8 2.78707 -0.00511 0.00334 -0.00915 -0.00543 2.78164 R9 2.07483 -0.00024 0.00188 -0.00050 0.00138 2.07621 R10 2.12640 0.00103 0.02103 -0.02481 -0.00367 2.12273 R11 2.09166 0.00058 0.00494 -0.00081 0.00414 2.09580 R12 3.22347 -0.03244 0.00000 0.00000 0.00000 3.22347 R13 4.37297 -0.01790 0.04882 -0.03312 0.01634 4.38931 R14 4.01241 -0.00750 0.06770 0.02391 0.09198 4.10439 R15 4.08350 0.00050 0.13677 0.08124 0.21801 4.30151 R16 4.34637 -0.01745 0.05001 -0.03281 0.01717 4.36354 R17 2.10283 0.00263 0.00763 -0.00528 0.00242 2.10525 R18 2.09725 0.00433 0.02096 -0.01247 0.00792 2.10517 R19 2.82825 0.00157 -0.00433 -0.00256 -0.00706 2.82119 R20 2.11055 0.00397 0.02425 -0.01639 0.00753 2.11808 R21 2.11076 -0.00184 0.01073 -0.01429 -0.00357 2.10719 A1 2.00757 -0.00280 -0.02423 -0.00169 -0.02815 1.97942 A2 1.98849 0.00113 -0.01364 0.00981 -0.00641 1.98209 A3 1.77199 -0.00391 0.01911 0.01636 0.03526 1.80725 A4 1.97914 -0.00325 -0.00673 -0.02561 -0.03468 1.94446 A5 2.12237 0.01229 0.02623 0.01674 0.04293 2.16530 A6 1.54229 -0.00243 0.01449 -0.01234 0.00337 1.54566 A7 2.08393 -0.00054 0.00577 -0.00384 0.00031 2.08424 A8 2.05044 0.00157 0.01229 0.00572 0.01729 2.06773 A9 2.14224 -0.00089 -0.01502 0.00389 -0.01193 2.13031 A10 2.07361 -0.00093 0.00693 -0.00385 0.00227 2.07587 A11 2.14461 -0.00031 -0.01469 0.00526 -0.01029 2.13432 A12 2.05922 0.00129 0.01021 0.00342 0.01285 2.07206 A13 1.92122 0.00067 -0.00577 0.01854 0.01163 1.93286 A14 1.98420 -0.00049 -0.01471 0.01315 -0.00204 1.98216 A15 1.69144 -0.00449 0.00651 0.00657 0.01301 1.70445 A16 1.95611 -0.00366 -0.01575 -0.02079 -0.03693 1.91918 A17 2.33110 0.00909 0.01961 -0.00926 0.00979 2.34089 A18 1.55017 -0.00153 0.01154 -0.00697 0.00493 1.55510 A19 0.92182 -0.01096 -0.02698 -0.01065 -0.03777 0.88405 A20 1.33847 -0.00994 -0.03746 -0.01441 -0.05177 1.28670 A21 0.78911 -0.00822 -0.01894 0.01071 -0.00803 0.78108 A22 2.38601 0.00630 0.02091 -0.01752 0.00379 2.38980 A23 1.77094 -0.00092 0.01413 0.00742 0.02028 1.79122 A24 1.98687 -0.00452 -0.04321 -0.02735 -0.07114 1.91573 A25 1.92623 0.00047 0.01876 0.01108 0.02632 1.95255 A26 1.95474 -0.00324 -0.02712 0.00468 -0.02259 1.93214 A27 0.78649 -0.00759 -0.02274 0.00434 -0.01879 0.76771 A28 1.72675 0.00008 0.01815 0.00374 0.02140 1.74814 A29 2.36724 0.00678 0.01660 -0.01648 0.00036 2.36759 A30 1.50331 -0.00157 0.01925 0.00208 0.02089 1.52420 A31 1.95404 -0.00393 -0.03045 0.00847 -0.02194 1.93209 A32 1.93623 0.00042 0.01229 0.00946 0.02043 1.95665 A33 1.91863 -0.00150 -0.02201 -0.00487 -0.02711 1.89151 A34 0.77506 -0.00762 -0.01813 0.01212 -0.00605 0.76901 D1 0.97885 0.00689 0.05578 0.02575 0.08023 1.05907 D2 -2.28236 0.00804 0.07761 0.07823 0.15515 -2.12721 D3 -2.97669 0.00020 -0.00009 -0.00465 -0.00428 -2.98097 D4 0.04529 0.00135 0.02174 0.04782 0.07064 0.11594 D5 -1.34716 -0.00403 0.02226 -0.00872 0.01396 -1.33320 D6 1.67482 -0.00288 0.04409 0.04376 0.08889 1.76371 D7 -1.97557 -0.00171 -0.02550 -0.02714 -0.05099 -2.02656 D8 -2.33387 -0.00409 -0.02347 -0.01860 -0.04049 -2.37436 D9 1.97563 0.00292 0.03274 -0.01319 0.01866 1.99429 D10 1.61734 0.00053 0.03477 -0.00465 0.02916 1.64649 D11 0.17302 0.00124 0.00369 0.01195 0.01582 0.18884 D12 -0.18527 -0.00114 0.00571 0.02049 0.02632 -0.15895 D13 1.87566 0.00077 -0.00897 -0.00093 -0.00875 1.86691 D14 -0.37977 -0.00097 -0.01194 -0.02709 -0.03999 -0.41976 D15 -2.41607 0.00118 -0.01942 0.00748 -0.01209 -2.42816 D16 -0.02368 0.00133 0.00545 0.01530 0.02045 -0.00323 D17 3.00048 0.00192 0.02775 0.06456 0.09106 3.09154 D18 -3.03907 -0.00006 -0.02040 -0.04016 -0.05940 -3.09847 D19 -0.01491 0.00053 0.00191 0.00911 0.01121 -0.00370 D20 -1.08863 -0.00539 -0.05396 -0.01482 -0.06848 -1.15711 D21 2.98361 -0.00065 -0.01470 -0.01238 -0.02694 2.95667 D22 1.38232 0.00309 -0.02862 -0.00939 -0.03783 1.34448 D23 2.16463 -0.00585 -0.07290 -0.06182 -0.13500 2.02962 D24 -0.04633 -0.00111 -0.03363 -0.05937 -0.09346 -0.13978 D25 -1.64762 0.00263 -0.04756 -0.05638 -0.10435 -1.75197 D26 2.00794 0.00157 0.01902 0.01876 0.03791 2.04585 D27 -2.04863 -0.00137 -0.01914 0.03484 0.01621 -2.03242 D28 -0.11492 -0.00086 -0.00348 -0.00797 -0.01148 -0.12640 D29 -1.96314 -0.00282 -0.00707 -0.01386 -0.02093 -1.98406 D30 0.24184 0.00030 0.00738 0.01665 0.02421 0.26606 D31 2.33528 -0.00199 0.00633 -0.02646 -0.01999 2.31529 D32 -0.45729 -0.00039 -0.01476 -0.02076 -0.03570 -0.49299 D33 1.99662 0.00094 -0.01360 -0.02459 -0.03973 1.95689 D34 -2.10033 -0.00111 0.01558 0.01387 0.02976 -2.07057 D35 0.24875 -0.00005 0.00721 0.01554 0.02286 0.27161 D36 2.25242 -0.00131 0.00160 0.00404 0.00564 2.25806 D37 0.24414 0.00085 0.00699 0.00592 0.01233 0.25647 D38 1.92077 0.00416 0.03148 0.01387 0.04136 1.96213 D39 -2.16200 -0.00164 -0.00774 0.01048 0.00491 -2.15709 D40 -0.01488 0.00214 0.01449 0.02255 0.03772 0.02284 D41 -2.58971 -0.00394 0.00051 0.03440 0.03633 -2.55338 D42 1.54299 0.00053 0.04332 0.02767 0.07238 1.61537 D43 -1.41203 -0.00094 -0.03264 -0.01475 -0.04844 -1.46047 D44 2.29633 -0.00702 -0.04662 -0.00290 -0.04983 2.24650 D45 0.14584 -0.00255 -0.00380 -0.00963 -0.01378 0.13206 D46 2.63806 0.00725 0.03362 0.00918 0.04194 2.68000 D47 0.06323 0.00117 0.01964 0.02103 0.04055 0.10378 D48 -2.08725 0.00565 0.06246 0.01430 0.07660 -2.01065 D49 -0.12172 -0.00049 -0.00330 -0.00677 -0.01002 -0.13174 D50 2.15886 0.00258 0.00551 -0.00814 -0.00375 2.15511 D51 -1.96393 -0.00074 -0.01938 0.00649 -0.01162 -1.97555 Item Value Threshold Converged? Maximum Force 0.007802 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.175726 0.001800 NO RMS Displacement 0.037072 0.001200 NO Predicted change in Energy=-2.684222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422810 1.471422 0.055434 2 6 0 -0.948552 0.122233 -0.175546 3 6 0 -0.103996 -0.920088 -0.192913 4 6 0 1.332389 -0.676531 0.017328 5 1 0 0.312252 1.798326 -0.715893 6 1 0 -1.211260 2.233151 0.210910 7 1 0 -2.034877 -0.005001 -0.287005 8 1 0 -0.451564 -1.955084 -0.315732 9 1 0 1.764336 -0.084486 -0.833970 10 1 0 1.921504 -1.603501 0.171141 11 6 0 0.604237 1.463210 1.410091 12 1 0 1.185688 2.406635 1.296180 13 1 0 -0.015811 1.512135 2.334299 14 6 0 1.491150 0.262518 1.432492 15 1 0 1.262615 -0.382358 2.320288 16 1 0 2.570865 0.538920 1.467402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466310 0.000000 3 C 2.425415 1.341645 0.000000 4 C 2.774145 2.424442 1.471980 0.000000 5 H 1.114508 2.165845 2.799383 2.775465 0.000000 6 H 1.107275 2.162021 3.366307 3.869609 1.835517 7 H 2.212657 1.099415 2.138818 3.447036 2.990810 8 H 3.446670 2.140537 1.098683 2.219936 3.851186 9 H 2.827631 2.799289 2.144726 1.123300 2.380645 10 H 3.868377 3.366834 2.168464 1.109048 3.866387 11 C 1.699996 2.592993 2.958264 2.654898 2.171949 12 H 2.236367 3.455351 3.866235 3.341092 2.276262 13 H 2.315282 3.016812 3.508602 3.460673 3.081103 14 C 2.649713 2.925340 2.566123 1.705786 2.892069 15 H 3.377384 3.372397 2.910835 2.322721 3.857067 16 H 3.438794 3.906303 3.469904 2.261385 3.384407 6 7 8 9 10 6 H 0.000000 7 H 2.436306 0.000000 8 H 4.289033 2.512077 0.000000 9 H 3.913743 3.839207 2.945832 0.000000 10 H 4.953351 4.291625 2.447878 1.828212 0.000000 11 C 2.308002 3.464203 3.972142 2.962600 3.560183 12 H 2.636905 4.323714 4.929853 3.328371 4.229460 13 H 2.541209 3.639995 4.385676 3.969388 4.259064 14 C 3.560713 3.932061 3.427562 2.309088 2.293084 15 H 4.172580 4.220644 3.515747 3.207771 2.558155 16 H 4.330550 4.958494 4.305195 2.517029 2.586877 11 12 13 14 15 11 C 0.000000 12 H 1.114052 0.000000 13 H 1.114008 1.822476 0.000000 14 C 1.492909 2.170052 2.155396 0.000000 15 H 2.160565 2.972070 2.285535 1.120837 0.000000 16 H 2.173758 2.331607 2.896472 1.115079 1.813198 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 0.009153 1.401522 0.381810 2 6 0 1.210431 0.813899 -0.219601 3 6 0 1.369146 -0.518271 -0.207641 4 6 0 0.329732 -1.353833 0.415399 5 1 0 -0.096414 1.178416 1.468644 6 1 0 -0.103306 2.484175 0.178655 7 1 0 1.934358 1.483477 -0.705718 8 1 0 2.227241 -1.011380 -0.684737 9 1 0 0.283192 -1.171145 1.522767 10 1 0 0.453094 -2.437690 0.215344 11 6 0 -1.372844 0.591875 -0.187877 12 1 0 -2.157253 0.873110 0.551530 13 1 0 -1.639752 0.994484 -1.191709 14 6 0 -1.170166 -0.885959 -0.248760 15 1 0 -1.224685 -1.250066 -1.307405 16 1 0 -1.929185 -1.438777 0.352641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267986 4.3062807 2.5765849 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 143.9371088832 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000590 -0.002394 -0.006380 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.217097126828E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0010 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 0.044813153 0.000827352 0.056590665 2 6 -0.000654182 -0.000615761 0.001431754 3 6 0.001506985 -0.000155236 0.002040525 4 6 0.004244733 0.036048923 0.054706822 5 1 -0.005498111 0.000001279 -0.008188339 6 1 0.000145634 0.000887627 0.001703222 7 1 0.000418528 0.001177188 -0.000913579 8 1 0.001164557 0.000106282 -0.001057677 9 1 -0.000438098 -0.001126743 0.006876634 10 1 0.000297852 -0.000177433 0.001343405 11 6 -0.039372445 -0.001092256 -0.049419903 12 1 0.000184090 0.000339342 0.002093167 13 1 -0.002364153 0.000998788 -0.003850327 14 6 -0.003510252 -0.036063678 -0.054472160 15 1 0.000100031 -0.001256751 -0.008193508 16 1 -0.001038321 0.000101076 -0.000690700 ------------------------------------------------------------------- Cartesian Forces: Max 0.056590665 RMS 0.019395936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033570450 RMS 0.006533235 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.35D-03 DEPred=-2.68D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D+00 1.4111D+00 Trust test= 1.25D+00 RLast= 4.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01392 0.01529 0.01983 0.02150 0.02312 Eigenvalues --- 0.02587 0.03149 0.04233 0.04692 0.04938 Eigenvalues --- 0.05998 0.06266 0.06562 0.07367 0.08122 Eigenvalues --- 0.09033 0.09565 0.10135 0.12088 0.12465 Eigenvalues --- 0.13332 0.14048 0.14528 0.15984 0.16894 Eigenvalues --- 0.19088 0.27830 0.27862 0.30878 0.31285 Eigenvalues --- 0.32945 0.33106 0.33703 0.33883 0.33947 Eigenvalues --- 0.35575 0.45631 0.51887 0.54098 0.74162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33052590D-03 EMin= 1.39210187D-02 Quartic linear search produced a step of 0.33234. Iteration 1 RMS(Cart)= 0.02221979 RMS(Int)= 0.00054324 Iteration 2 RMS(Cart)= 0.00041098 RMS(Int)= 0.00028227 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028227 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000571 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77092 -0.00127 -0.00096 -0.00206 -0.00303 2.76789 R2 2.10611 0.00230 -0.00011 -0.00114 -0.00097 2.10514 R3 2.09245 0.00075 0.00076 0.00359 0.00436 2.09680 R4 3.21253 -0.03104 0.00000 0.00000 0.00001 3.21254 R5 4.37525 -0.01707 0.01495 -0.03232 -0.01717 4.35808 R6 2.53534 -0.00162 -0.00403 0.00336 -0.00068 2.53467 R7 2.07759 -0.00046 0.00037 -0.00126 -0.00089 2.07670 R8 2.78164 -0.00357 -0.00180 -0.00520 -0.00700 2.77464 R9 2.07621 -0.00035 0.00046 -0.00083 -0.00037 2.07584 R10 2.12273 0.00233 -0.00122 -0.00692 -0.00808 2.11465 R11 2.09580 0.00049 0.00137 0.00244 0.00382 2.09961 R12 3.22347 -0.03357 0.00000 0.00000 0.00000 3.22347 R13 4.38931 -0.01956 0.00543 -0.04612 -0.04067 4.34864 R14 4.10439 -0.00834 0.03057 0.01628 0.04687 4.15126 R15 4.30151 -0.00396 0.07245 0.02344 0.09545 4.39696 R16 4.36354 -0.01752 0.00571 -0.03915 -0.03349 4.33006 R17 2.10525 0.00297 0.00080 0.00128 0.00224 2.10749 R18 2.10517 0.00541 0.00263 0.00148 0.00394 2.10911 R19 2.82119 0.00503 -0.00235 -0.00094 -0.00328 2.81791 R20 2.11808 0.00394 0.00250 -0.00420 -0.00175 2.11632 R21 2.10719 -0.00100 -0.00119 -0.00066 -0.00184 2.10535 A1 1.97942 -0.00323 -0.00936 -0.00250 -0.01251 1.96690 A2 1.98209 0.00151 -0.00213 0.00769 0.00491 1.98699 A3 1.80725 -0.00510 0.01172 -0.00414 0.00745 1.81470 A4 1.94446 -0.00213 -0.01152 -0.00268 -0.01449 1.92997 A5 2.16530 0.01288 0.01427 0.01513 0.02933 2.19463 A6 1.54566 -0.00344 0.00112 -0.01421 -0.01267 1.53300 A7 2.08424 -0.00100 0.00010 0.00900 0.00859 2.09283 A8 2.06773 -0.00049 0.00575 -0.00902 -0.00375 2.06398 A9 2.13031 0.00148 -0.00396 0.00047 -0.00397 2.12634 A10 2.07587 -0.00111 0.00075 0.01114 0.01152 2.08739 A11 2.13432 0.00155 -0.00342 -0.00107 -0.00485 2.12948 A12 2.07206 -0.00047 0.00427 -0.00977 -0.00586 2.06621 A13 1.93286 -0.00024 0.00387 0.01410 0.01799 1.95084 A14 1.98216 -0.00023 -0.00068 0.00258 0.00190 1.98406 A15 1.70445 -0.00522 0.00433 0.00068 0.00494 1.70939 A16 1.91918 -0.00192 -0.01227 0.00216 -0.01030 1.90888 A17 2.34089 0.00947 0.00325 -0.01520 -0.01225 2.32865 A18 1.55510 -0.00236 0.00164 -0.00707 -0.00556 1.54954 A19 0.88405 -0.01129 -0.01255 -0.00683 -0.01959 0.86446 A20 1.28670 -0.00961 -0.01721 -0.00746 -0.02503 1.26166 A21 0.78108 -0.00857 -0.00267 0.01611 0.01346 0.79454 A22 2.38980 0.00566 0.00126 -0.02858 -0.02716 2.36264 A23 1.79122 -0.00018 0.00674 0.01980 0.02613 1.81735 A24 1.91573 -0.00170 -0.02364 -0.00268 -0.02631 1.88943 A25 1.95255 -0.00249 0.00875 0.00145 0.00926 1.96181 A26 1.93214 -0.00296 -0.00751 0.00581 -0.00172 1.93043 A27 0.76771 -0.00707 -0.00624 0.01470 0.00828 0.77598 A28 1.74814 0.00012 0.00711 0.00937 0.01628 1.76443 A29 2.36759 0.00666 0.00012 -0.02414 -0.02395 2.34365 A30 1.52420 -0.00255 0.00694 -0.00296 0.00384 1.52805 A31 1.93209 -0.00330 -0.00729 0.00529 -0.00200 1.93010 A32 1.95665 -0.00157 0.00679 0.00055 0.00713 1.96379 A33 1.89151 -0.00003 -0.00901 0.01191 0.00296 1.89447 A34 0.76901 -0.00743 -0.00201 0.01978 0.01765 0.78666 D1 1.05907 0.00629 0.02666 0.01676 0.04322 1.10229 D2 -2.12721 0.00624 0.05156 0.02814 0.07966 -2.04755 D3 -2.98097 0.00172 -0.00142 0.01765 0.01614 -2.96482 D4 0.11594 0.00167 0.02348 0.02903 0.05259 0.16853 D5 -1.33320 -0.00406 0.00464 0.00189 0.00664 -1.32656 D6 1.76371 -0.00411 0.02954 0.01326 0.04309 1.80680 D7 -2.02656 -0.00001 -0.01694 0.00592 -0.01053 -2.03709 D8 -2.37436 -0.00218 -0.01346 0.00792 -0.00551 -2.37987 D9 1.99429 0.00258 0.00620 -0.00025 0.00573 2.00003 D10 1.64649 0.00041 0.00969 0.00175 0.01076 1.65725 D11 0.18884 0.00157 0.00526 0.01226 0.01807 0.20691 D12 -0.15895 -0.00060 0.00875 0.01426 0.02310 -0.13586 D13 1.86691 0.00042 -0.00291 -0.01540 -0.01797 1.84894 D14 -0.41976 -0.00075 -0.01329 -0.02078 -0.03493 -0.45469 D15 -2.42816 0.00070 -0.00402 -0.01138 -0.01557 -2.44374 D16 -0.00323 0.00116 0.00680 0.01158 0.01835 0.01513 D17 3.09154 0.00040 0.03026 0.01898 0.04901 3.14055 D18 -3.09847 0.00127 -0.01974 0.00002 -0.01945 -3.11792 D19 -0.00370 0.00051 0.00373 0.00742 0.01120 0.00750 D20 -1.15711 -0.00466 -0.02276 -0.00360 -0.02643 -1.18354 D21 2.95667 -0.00175 -0.00895 -0.01950 -0.02846 2.92821 D22 1.34448 0.00320 -0.01257 -0.01241 -0.02481 1.31967 D23 2.02962 -0.00399 -0.04487 -0.01095 -0.05599 1.97364 D24 -0.13978 -0.00107 -0.03106 -0.02685 -0.05801 -0.19779 D25 -1.75197 0.00387 -0.03468 -0.01975 -0.05436 -1.80633 D26 2.04585 0.00016 0.01260 -0.00459 0.00792 2.05377 D27 -2.03242 -0.00173 0.00539 0.01062 0.01587 -2.01656 D28 -0.12640 -0.00081 -0.00382 -0.00897 -0.01288 -0.13928 D29 -1.98406 -0.00170 -0.00695 0.00598 -0.00096 -1.98502 D30 0.26606 -0.00012 0.00805 0.01620 0.02428 0.29034 D31 2.31529 -0.00092 -0.00664 0.00433 -0.00230 2.31300 D32 -0.49299 0.00049 -0.01187 -0.00818 -0.01960 -0.51259 D33 1.95689 0.00293 -0.01321 -0.00380 -0.01748 1.93940 D34 -2.07057 -0.00284 0.00989 0.01955 0.02951 -2.04106 D35 0.27161 -0.00063 0.00760 0.01452 0.02200 0.29361 D36 2.25806 -0.00081 0.00187 0.01930 0.02108 2.27914 D37 0.25647 0.00056 0.00410 0.00033 0.00376 0.26023 D38 1.96213 0.00336 0.01375 -0.01036 0.00290 1.96503 D39 -2.15709 -0.00302 0.00163 -0.00638 -0.00457 -2.16166 D40 0.02284 0.00173 0.01254 0.00864 0.02139 0.04423 D41 -2.55338 -0.00474 0.01207 0.02868 0.04111 -2.51227 D42 1.61537 -0.00131 0.02405 0.00934 0.03380 1.64917 D43 -1.46047 0.00097 -0.01610 -0.00405 -0.02060 -1.48107 D44 2.24650 -0.00550 -0.01656 0.01599 -0.00087 2.24563 D45 0.13206 -0.00207 -0.00458 -0.00335 -0.00818 0.12388 D46 2.68000 0.00706 0.01394 -0.00582 0.00798 2.68799 D47 0.10378 0.00058 0.01348 0.01422 0.02771 0.13149 D48 -2.01065 0.00402 0.02546 -0.00512 0.02040 -1.99025 D49 -0.13174 -0.00031 -0.00333 -0.00731 -0.01058 -0.14231 D50 2.15511 0.00362 -0.00125 -0.01330 -0.01455 2.14055 D51 -1.97555 -0.00049 -0.00386 -0.00120 -0.00493 -1.98048 Item Value Threshold Converged? Maximum Force 0.004282 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.109022 0.001800 NO RMS Displacement 0.022181 0.001200 NO Predicted change in Energy=-9.017703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436226 1.475126 0.064610 2 6 0 -0.948106 0.122280 -0.165938 3 6 0 -0.101370 -0.917601 -0.193125 4 6 0 1.332397 -0.691338 0.028120 5 1 0 0.254560 1.816227 -0.740028 6 1 0 -1.229171 2.230269 0.243947 7 1 0 -2.030429 -0.007802 -0.304984 8 1 0 -0.447725 -1.946246 -0.362252 9 1 0 1.796342 -0.115924 -0.812038 10 1 0 1.910317 -1.624804 0.198773 11 6 0 0.617614 1.469262 1.398551 12 1 0 1.193360 2.419465 1.301691 13 1 0 0.002527 1.526352 2.328107 14 6 0 1.502226 0.269171 1.427508 15 1 0 1.257131 -0.379568 2.306862 16 1 0 2.582720 0.536630 1.474703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.429752 1.341287 0.000000 4 C 2.796948 2.429059 1.468276 0.000000 5 H 1.113992 2.155329 2.810623 2.835430 0.000000 6 H 1.109579 2.165785 3.372247 3.891529 1.827867 7 H 2.208429 1.098944 2.135769 3.447720 2.955929 8 H 3.447916 2.137222 1.098488 2.212695 3.846052 9 H 2.878248 2.829520 2.151058 1.119023 2.472951 10 H 3.890221 3.369851 2.168088 1.111068 3.932374 11 C 1.700003 2.591036 2.957615 2.656536 2.196750 12 H 2.253374 3.466536 3.879022 3.364284 2.326770 13 H 2.306197 3.015855 3.512877 3.460728 3.092087 14 C 2.658837 2.926564 2.570292 1.705786 2.940793 15 H 3.366755 3.351069 2.895676 2.301201 3.887184 16 H 3.461672 3.915370 3.478617 2.272403 3.458718 6 7 8 9 10 6 H 0.000000 7 H 2.439734 0.000000 8 H 4.292017 2.503157 0.000000 9 H 3.971582 3.861731 2.930567 0.000000 10 H 4.971922 4.289282 2.445084 1.819738 0.000000 11 C 2.307132 3.477914 3.987614 2.964611 3.561431 12 H 2.650146 4.343483 4.951898 3.355538 4.252830 13 H 2.521171 3.663292 4.415845 3.971820 4.254821 14 C 3.564724 3.944350 3.451612 2.291368 2.294225 15 H 4.153140 4.215211 3.533437 3.176129 2.534029 16 H 4.348987 4.974418 4.326970 2.504676 2.598445 11 12 13 14 15 11 C 0.000000 12 H 1.115236 0.000000 13 H 1.116094 1.808111 0.000000 14 C 1.491172 2.176003 2.154224 0.000000 15 H 2.156892 2.974731 2.281888 1.119910 0.000000 16 H 2.176521 2.346342 2.892273 1.114104 1.813586 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 0.007962 1.413570 0.370335 2 6 0 1.206506 0.814753 -0.221506 3 6 0 1.369575 -0.516405 -0.199664 4 6 0 0.332870 -1.364260 0.402182 5 1 0 -0.065838 1.233154 1.467140 6 1 0 -0.112882 2.493000 0.143632 7 1 0 1.948374 1.482074 -0.681932 8 1 0 2.254088 -1.001881 -0.633975 9 1 0 0.267273 -1.216892 1.509518 10 1 0 0.457243 -2.445984 0.181101 11 6 0 -1.374142 0.587636 -0.175225 12 1 0 -2.173088 0.875704 0.547584 13 1 0 -1.647913 0.992467 -1.178632 14 6 0 -1.173299 -0.888447 -0.241838 15 1 0 -1.206928 -1.242912 -1.303639 16 1 0 -1.937163 -1.449809 0.343494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6069061 4.3161395 2.5588336 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 143.8348352350 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000226 -0.000504 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.204540680621E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0010 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 0.046677115 0.002657403 0.056290572 2 6 -0.000984183 -0.001372634 -0.000699997 3 6 0.000132940 -0.000023281 0.000012722 4 6 0.009287994 0.037938160 0.056164588 5 1 -0.003521721 0.000035149 -0.006162378 6 1 0.000596764 -0.000467219 0.002070936 7 1 -0.000328125 0.000905217 -0.000066364 8 1 0.000711727 -0.000559104 0.000217941 9 1 -0.001205540 -0.000073945 0.003335676 10 1 -0.000729465 0.000285772 0.001588731 11 6 -0.041793732 0.001927762 -0.047119957 12 1 0.000251846 -0.001059118 -0.000524404 13 1 -0.002333136 -0.000112325 -0.003962795 14 6 -0.006303876 -0.039572452 -0.053669700 15 1 0.000615086 -0.000707609 -0.005962129 16 1 -0.001073693 0.000198224 -0.001513438 ------------------------------------------------------------------- Cartesian Forces: Max 0.056290572 RMS 0.019700891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034375071 RMS 0.006623418 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.26D-03 DEPred=-9.02D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D+00 7.4427D-01 Trust test= 1.39D+00 RLast= 2.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01031 0.01603 0.02060 0.02155 0.02450 Eigenvalues --- 0.02588 0.03136 0.03876 0.04598 0.04936 Eigenvalues --- 0.05925 0.06279 0.06441 0.07181 0.07980 Eigenvalues --- 0.08989 0.09446 0.10278 0.11338 0.12194 Eigenvalues --- 0.13375 0.14065 0.14762 0.16001 0.16450 Eigenvalues --- 0.18862 0.27764 0.28011 0.30591 0.31232 Eigenvalues --- 0.32691 0.33106 0.33474 0.33941 0.33969 Eigenvalues --- 0.35507 0.45714 0.51839 0.54122 0.73794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.71394061D-04 EMin= 1.03146397D-02 Quartic linear search produced a step of 0.77925. Iteration 1 RMS(Cart)= 0.02555720 RMS(Int)= 0.00075370 Iteration 2 RMS(Cart)= 0.00058028 RMS(Int)= 0.00037550 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00037550 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 -0.00008 -0.00236 0.00413 0.00181 2.76970 R2 2.10514 0.00312 -0.00076 -0.00155 -0.00182 2.10332 R3 2.09680 -0.00041 0.00339 -0.00218 0.00121 2.09801 R4 3.21254 -0.03149 0.00001 0.00000 0.00000 3.21254 R5 4.35808 -0.01681 -0.01338 -0.01324 -0.02625 4.33183 R6 2.53467 -0.00218 -0.00053 -0.00040 -0.00092 2.53375 R7 2.07670 0.00022 -0.00069 0.00152 0.00083 2.07753 R8 2.77464 -0.00184 -0.00545 0.00021 -0.00527 2.76937 R9 2.07584 0.00027 -0.00029 0.00174 0.00146 2.07730 R10 2.11465 0.00295 -0.00630 -0.00796 -0.01439 2.10026 R11 2.09961 -0.00038 0.00297 -0.00156 0.00141 2.10103 R12 3.22347 -0.03438 0.00000 0.00000 -0.00001 3.22346 R13 4.34864 -0.01846 -0.03169 -0.02299 -0.05472 4.29392 R14 4.15126 -0.00867 0.03652 0.03351 0.06952 4.22078 R15 4.39696 -0.00563 0.07438 0.02490 0.09916 4.49612 R16 4.33006 -0.01572 -0.02609 -0.01089 -0.03679 4.29327 R17 2.10749 0.00268 0.00174 -0.00283 -0.00095 2.10654 R18 2.10911 0.00465 0.00307 -0.00486 -0.00214 2.10697 R19 2.81791 0.00504 -0.00256 0.00159 -0.00099 2.81692 R20 2.11632 0.00359 -0.00137 -0.00880 -0.01015 2.10617 R21 2.10535 -0.00106 -0.00144 -0.00361 -0.00505 2.10031 A1 1.96690 -0.00335 -0.00975 -0.00100 -0.01146 1.95545 A2 1.98699 0.00072 0.00382 -0.00534 -0.00172 1.98527 A3 1.81470 -0.00462 0.00581 0.01028 0.01567 1.83037 A4 1.92997 -0.00130 -0.01129 -0.00007 -0.01113 1.91884 A5 2.19463 0.01262 0.02286 0.01902 0.04111 2.23574 A6 1.53300 -0.00381 -0.00987 -0.02901 -0.03829 1.49470 A7 2.09283 -0.00164 0.00670 0.00122 0.00750 2.10034 A8 2.06398 -0.00014 -0.00292 -0.00619 -0.00923 2.05475 A9 2.12634 0.00177 -0.00310 0.00491 0.00170 2.12803 A10 2.08739 -0.00172 0.00898 0.00105 0.00964 2.09703 A11 2.12948 0.00176 -0.00378 0.00451 0.00073 2.13021 A12 2.06621 -0.00005 -0.00456 -0.00569 -0.01026 2.05595 A13 1.95084 -0.00125 0.01402 -0.00168 0.01242 1.96326 A14 1.98406 -0.00063 0.00148 -0.00047 0.00105 1.98511 A15 1.70939 -0.00502 0.00385 -0.00087 0.00308 1.71248 A16 1.90888 -0.00115 -0.00802 0.01489 0.00658 1.91546 A17 2.32865 0.01053 -0.00954 -0.00177 -0.01160 2.31705 A18 1.54954 -0.00299 -0.00433 -0.01221 -0.01671 1.53283 A19 0.86446 -0.01131 -0.01527 -0.01417 -0.02957 0.83488 A20 1.26166 -0.00933 -0.01951 -0.00730 -0.02760 1.23407 A21 0.79454 -0.00969 0.01049 0.00363 0.01407 0.80861 A22 2.36264 0.00651 -0.02116 -0.01697 -0.03767 2.32497 A23 1.81735 -0.00079 0.02036 0.00235 0.02192 1.83926 A24 1.88943 -0.00047 -0.02050 0.01783 -0.00230 1.88713 A25 1.96181 -0.00371 0.00722 -0.00249 0.00438 1.96619 A26 1.93043 -0.00302 -0.00134 0.00263 0.00102 1.93145 A27 0.77598 -0.00754 0.00645 0.00511 0.01127 0.78725 A28 1.76443 -0.00033 0.01269 0.01008 0.02274 1.78717 A29 2.34365 0.00779 -0.01866 -0.01179 -0.03049 2.31315 A30 1.52805 -0.00309 0.00300 -0.01614 -0.01328 1.51477 A31 1.93010 -0.00316 -0.00156 0.01084 0.00933 1.93942 A32 1.96379 -0.00225 0.00556 -0.00657 -0.00093 1.96286 A33 1.89447 0.00007 0.00230 0.00664 0.00871 1.90318 A34 0.78666 -0.00839 0.01376 0.00878 0.02244 0.80911 D1 1.10229 0.00613 0.03368 0.03352 0.06702 1.16931 D2 -2.04755 0.00549 0.06208 0.02538 0.08724 -1.96031 D3 -2.96482 0.00204 0.01258 0.02798 0.04059 -2.92424 D4 0.16853 0.00140 0.04098 0.01984 0.06080 0.22933 D5 -1.32656 -0.00418 0.00517 -0.00152 0.00403 -1.32253 D6 1.80680 -0.00482 0.03358 -0.00966 0.02424 1.83104 D7 -2.03709 -0.00057 -0.00821 -0.02425 -0.03199 -2.06908 D8 -2.37987 -0.00237 -0.00429 -0.00819 -0.01276 -2.39262 D9 2.00003 0.00227 0.00447 -0.01612 -0.01157 1.98846 D10 1.65725 0.00047 0.00838 -0.00007 0.00766 1.66491 D11 0.20691 0.00156 0.01408 0.01263 0.02802 0.23494 D12 -0.13586 -0.00024 0.01800 0.02868 0.04725 -0.08860 D13 1.84894 0.00103 -0.01401 0.00335 -0.01024 1.83870 D14 -0.45469 -0.00059 -0.02722 -0.02602 -0.05501 -0.50970 D15 -2.44374 0.00048 -0.01214 -0.00887 -0.02102 -2.46476 D16 0.01513 0.00078 0.01430 0.00126 0.01566 0.03079 D17 3.14055 -0.00036 0.03819 -0.00813 0.03017 -3.11246 D18 -3.11792 0.00145 -0.01516 0.00976 -0.00537 -3.12329 D19 0.00750 0.00031 0.00873 0.00037 0.00915 0.01664 D20 -1.18354 -0.00489 -0.02060 -0.00182 -0.02243 -1.20597 D21 2.92821 -0.00183 -0.02217 -0.02012 -0.04239 2.88583 D22 1.31967 0.00379 -0.01933 -0.00620 -0.02549 1.29419 D23 1.97364 -0.00381 -0.04363 0.00714 -0.03642 1.93722 D24 -0.19779 -0.00075 -0.04520 -0.01116 -0.05638 -0.25418 D25 -1.80633 0.00487 -0.04236 0.00276 -0.03948 -1.84581 D26 2.05377 0.00070 0.00617 -0.00930 -0.00347 2.05030 D27 -2.01656 -0.00192 0.01237 0.00019 0.01244 -2.00412 D28 -0.13928 -0.00074 -0.01004 -0.00323 -0.01337 -0.15265 D29 -1.98502 -0.00181 -0.00075 0.01159 0.01098 -1.97404 D30 0.29034 -0.00036 0.01892 0.00583 0.02466 0.31499 D31 2.31300 -0.00056 -0.00179 0.01384 0.01218 2.32518 D32 -0.51259 0.00062 -0.01527 -0.01606 -0.03046 -0.54305 D33 1.93940 0.00317 -0.01362 -0.03348 -0.04741 1.89199 D34 -2.04106 -0.00399 0.02300 -0.01763 0.00561 -2.03544 D35 0.29361 -0.00092 0.01714 0.00366 0.02042 0.31403 D36 2.27914 -0.00108 0.01643 -0.00814 0.00855 2.28769 D37 0.26023 0.00061 0.00293 0.00361 0.00541 0.26564 D38 1.96503 0.00396 0.00226 0.01193 0.01398 1.97901 D39 -2.16166 -0.00293 -0.00356 0.02247 0.01856 -2.14310 D40 0.04423 0.00173 0.01667 0.01748 0.03455 0.07877 D41 -2.51227 -0.00603 0.03204 0.01429 0.04663 -2.46563 D42 1.64917 -0.00228 0.02634 0.00254 0.02924 1.67841 D43 -1.48107 0.00232 -0.01605 0.01913 0.00298 -1.47809 D44 2.24563 -0.00544 -0.00068 0.01594 0.01507 2.26069 D45 0.12388 -0.00170 -0.00637 0.00420 -0.00232 0.12156 D46 2.68799 0.00762 0.00622 -0.00388 0.00218 2.69017 D47 0.13149 -0.00015 0.02159 -0.00707 0.01427 0.14576 D48 -1.99025 0.00360 0.01590 -0.01881 -0.00312 -1.99337 D49 -0.14231 -0.00021 -0.00824 -0.00121 -0.00928 -0.15160 D50 2.14055 0.00449 -0.01134 0.01999 0.00843 2.14899 D51 -1.98048 -0.00036 -0.00384 0.02336 0.01954 -1.96094 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.126326 0.001800 NO RMS Displacement 0.025577 0.001200 NO Predicted change in Energy=-7.221191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442210 1.477370 0.074438 2 6 0 -0.942436 0.120536 -0.164188 3 6 0 -0.094408 -0.917397 -0.200130 4 6 0 1.336355 -0.707517 0.037619 5 1 0 0.187711 1.844206 -0.766669 6 1 0 -1.240751 2.215190 0.299254 7 1 0 -2.023137 -0.005938 -0.321441 8 1 0 -0.435312 -1.942467 -0.403562 9 1 0 1.826216 -0.145285 -0.786495 10 1 0 1.898886 -1.645157 0.238930 11 6 0 0.630971 1.485506 1.392858 12 1 0 1.214084 2.430826 1.298094 13 1 0 0.014446 1.549708 2.319633 14 6 0 1.500455 0.275064 1.422286 15 1 0 1.243976 -0.382780 2.284642 16 1 0 2.581322 0.529634 1.469236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465663 0.000000 3 C 2.435418 1.340801 0.000000 4 C 2.817513 2.432958 1.465489 0.000000 5 H 1.113028 2.147384 2.833198 2.911624 0.000000 6 H 1.110221 2.165952 3.372920 3.905400 1.820529 7 H 2.203691 1.099381 2.136696 3.450699 2.917038 8 H 3.453088 2.137863 1.099258 2.204211 3.854725 9 H 2.918898 2.850151 2.151460 1.111411 2.577434 10 H 3.906144 3.369463 2.166940 1.111816 4.014350 11 C 1.700004 2.600605 2.972832 2.672749 2.233540 12 H 2.269300 3.482282 3.894538 3.384220 2.379246 13 H 2.292306 3.021179 3.528124 3.471324 3.105159 14 C 2.652579 2.916932 2.568615 1.705783 2.996169 15 H 3.344904 3.321218 2.872487 2.272245 3.922456 16 H 3.461994 3.905420 3.469901 2.264953 3.529411 6 7 8 9 10 6 H 0.000000 7 H 2.435324 0.000000 8 H 4.292878 2.505610 0.000000 9 H 4.019575 3.879847 2.913934 0.000000 10 H 4.976268 4.287577 2.439194 1.818349 0.000000 11 C 2.287302 3.493926 4.014360 2.972822 3.569343 12 H 2.659022 4.363521 4.974117 3.369950 4.266664 13 H 2.469882 3.680632 4.451220 3.975367 4.252952 14 C 3.541115 3.941478 3.463865 2.271899 2.290486 15 H 4.106712 4.196154 3.532573 3.134850 2.491473 16 H 4.337995 4.969347 4.326516 2.472654 2.590191 11 12 13 14 15 11 C 0.000000 12 H 1.114734 0.000000 13 H 1.114960 1.805282 0.000000 14 C 1.490650 2.178243 2.153641 0.000000 15 H 2.159062 2.981703 2.290738 1.114539 0.000000 16 H 2.173337 2.348012 2.890083 1.111434 1.812700 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 -0.196484 1.406273 0.359140 2 6 0 1.078550 0.973464 -0.219765 3 6 0 1.432155 -0.319504 -0.189029 4 6 0 0.527530 -1.316450 0.390117 5 1 0 -0.215330 1.285364 1.465420 6 1 0 -0.481838 2.444039 0.086735 7 1 0 1.726887 1.743161 -0.662331 8 1 0 2.393182 -0.671164 -0.590441 9 1 0 0.427509 -1.210476 1.491933 10 1 0 0.795774 -2.365168 0.136403 11 6 0 -1.454880 0.389040 -0.162101 12 1 0 -2.289234 0.551773 0.559011 13 1 0 -1.783804 0.756984 -1.161882 14 6 0 -1.033222 -1.038628 -0.239614 15 1 0 -0.992834 -1.388614 -1.297005 16 1 0 -1.702210 -1.711068 0.339665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948250 4.3196457 2.5422034 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 143.7669150847 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997480 -0.000171 0.000219 -0.070944 Ang= -8.14 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) = 0.195799442050E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0009 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 0.045621502 0.004450649 0.056208764 2 6 -0.000503635 -0.000710139 -0.001115770 3 6 -0.001490178 -0.000827037 -0.001501090 4 6 0.009200937 0.040160947 0.058634882 5 1 -0.000948220 -0.000043468 -0.003595088 6 1 -0.000494040 -0.000498045 0.001148158 7 1 -0.000206413 0.000327631 0.000260479 8 1 -0.000040769 -0.000354624 0.000907561 9 1 0.000080346 0.001110104 -0.001629024 10 1 -0.000962215 0.000442647 0.000997594 11 6 -0.042941506 -0.001478155 -0.050025378 12 1 -0.000125672 -0.001389601 -0.001904660 13 1 -0.002197850 -0.000153727 -0.002491454 14 6 -0.005725965 -0.041060701 -0.053845117 15 1 0.000027677 -0.000781640 -0.001331000 16 1 0.000706001 0.000805160 -0.000718857 ------------------------------------------------------------------- Cartesian Forces: Max 0.058634882 RMS 0.020110933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035021669 RMS 0.006648478 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -8.74D-04 DEPred=-7.22D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D+00 8.3732D-01 Trust test= 1.21D+00 RLast= 2.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00828 0.01711 0.02114 0.02182 0.02544 Eigenvalues --- 0.02788 0.03119 0.03652 0.04511 0.04907 Eigenvalues --- 0.05651 0.06289 0.06496 0.07091 0.07750 Eigenvalues --- 0.09013 0.09401 0.10372 0.11003 0.12188 Eigenvalues --- 0.13449 0.14129 0.15185 0.16014 0.16375 Eigenvalues --- 0.19033 0.27651 0.28227 0.30441 0.31374 Eigenvalues --- 0.32652 0.33106 0.33576 0.33950 0.34128 Eigenvalues --- 0.35590 0.45944 0.52192 0.54524 0.73508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.90494839D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27417 -0.27417 Iteration 1 RMS(Cart)= 0.01769856 RMS(Int)= 0.00034055 Iteration 2 RMS(Cart)= 0.00025556 RMS(Int)= 0.00019258 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019258 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00001802 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001959 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002057 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76970 -0.00081 0.00050 0.00161 0.00207 2.77177 R2 2.10332 0.00496 -0.00050 0.00004 -0.00026 2.10306 R3 2.09801 0.00026 0.00033 0.00190 0.00223 2.10024 R4 3.21254 -0.03126 0.00000 0.00000 0.00000 3.21254 R5 4.33183 -0.01654 -0.00720 -0.01612 -0.02331 4.30852 R6 2.53375 -0.00297 -0.00025 -0.00039 -0.00071 2.53304 R7 2.07753 0.00013 0.00023 0.00019 0.00041 2.07794 R8 2.76937 0.00032 -0.00144 0.00305 0.00156 2.77094 R9 2.07730 0.00018 0.00040 0.00054 0.00094 2.07824 R10 2.10026 0.00567 -0.00394 0.00105 -0.00288 2.09738 R11 2.10103 -0.00068 0.00039 -0.00153 -0.00114 2.09989 R12 3.22346 -0.03502 0.00000 0.00000 0.00000 3.22346 R13 4.29392 -0.01643 -0.01500 -0.01632 -0.03122 4.26270 R14 4.22078 -0.00974 0.01906 0.03642 0.05514 4.27592 R15 4.49612 -0.00726 0.02719 0.00759 0.03479 4.53092 R16 4.29327 -0.01379 -0.01009 -0.00564 -0.01569 4.27757 R17 2.10654 0.00294 -0.00026 -0.00076 -0.00093 2.10561 R18 2.10697 0.00570 -0.00059 0.00115 0.00037 2.10734 R19 2.81692 0.00443 -0.00027 0.00004 -0.00016 2.81676 R20 2.10617 0.00512 -0.00278 -0.00346 -0.00626 2.09991 R21 2.10031 0.00084 -0.00138 0.00210 0.00072 2.10102 A1 1.95545 -0.00330 -0.00314 -0.01275 -0.01605 1.93940 A2 1.98527 0.00023 -0.00047 -0.00196 -0.00251 1.98276 A3 1.83037 -0.00453 0.00430 -0.00622 -0.00202 1.82835 A4 1.91884 -0.00100 -0.00305 0.00813 0.00511 1.92396 A5 2.23574 0.01181 0.01127 0.02439 0.03546 2.27120 A6 1.49470 -0.00307 -0.01050 -0.01087 -0.02139 1.47331 A7 2.10034 -0.00173 0.00206 0.00296 0.00483 2.10516 A8 2.05475 0.00047 -0.00253 -0.00426 -0.00673 2.04803 A9 2.12803 0.00127 0.00046 0.00135 0.00188 2.12992 A10 2.09703 -0.00189 0.00264 0.00473 0.00718 2.10421 A11 2.13021 0.00111 0.00020 -0.00108 -0.00080 2.12941 A12 2.05595 0.00078 -0.00281 -0.00366 -0.00639 2.04956 A13 1.96326 -0.00193 0.00340 0.00684 0.01027 1.97353 A14 1.98511 -0.00095 0.00029 -0.00594 -0.00559 1.97952 A15 1.71248 -0.00451 0.00085 0.01253 0.01346 1.72594 A16 1.91546 -0.00100 0.00180 0.00343 0.00503 1.92049 A17 2.31705 0.01109 -0.00318 -0.00424 -0.00777 2.30928 A18 1.53283 -0.00315 -0.00458 -0.01900 -0.02362 1.50921 A19 0.83488 -0.01055 -0.00811 -0.01556 -0.02375 0.81113 A20 1.23407 -0.00863 -0.00757 -0.01871 -0.02648 1.20759 A21 0.80861 -0.01055 0.00386 0.00258 0.00646 0.81507 A22 2.32497 0.00646 -0.01033 -0.01970 -0.02983 2.29515 A23 1.83926 0.00025 0.00601 0.02396 0.02977 1.86903 A24 1.88713 -0.00035 -0.00063 0.00211 0.00141 1.88854 A25 1.96619 -0.00409 0.00120 -0.01053 -0.00920 1.95699 A26 1.93145 -0.00342 0.00028 0.00720 0.00734 1.93879 A27 0.78725 -0.00742 0.00309 0.00724 0.01027 0.79752 A28 1.78717 -0.00162 0.00623 -0.00687 -0.00072 1.78645 A29 2.31315 0.00917 -0.00836 -0.00999 -0.01839 2.29476 A30 1.51477 -0.00272 -0.00364 0.00292 -0.00063 1.51414 A31 1.93942 -0.00338 0.00256 0.00216 0.00460 1.94402 A32 1.96286 -0.00181 -0.00026 -0.00012 -0.00047 1.96238 A33 1.90318 -0.00031 0.00239 0.01339 0.01579 1.91897 A34 0.80911 -0.00945 0.00615 0.00661 0.01273 0.82183 D1 1.16931 0.00561 0.01838 0.02570 0.04402 1.21333 D2 -1.96031 0.00484 0.02392 0.02170 0.04550 -1.91481 D3 -2.92424 0.00170 0.01113 0.02460 0.03584 -2.88840 D4 0.22933 0.00093 0.01667 0.02061 0.03732 0.26665 D5 -1.32253 -0.00372 0.00110 0.00901 0.01018 -1.31235 D6 1.83104 -0.00449 0.00665 0.00501 0.01166 1.84270 D7 -2.06908 -0.00007 -0.00877 0.00977 0.00129 -2.06779 D8 -2.39262 -0.00210 -0.00350 0.00472 0.00123 -2.39140 D9 1.98846 0.00295 -0.00317 0.01574 0.01282 2.00128 D10 1.66491 0.00092 0.00210 0.01069 0.01276 1.67767 D11 0.23494 0.00195 0.00768 0.01109 0.01957 0.25451 D12 -0.08860 -0.00008 0.01296 0.00604 0.01951 -0.06910 D13 1.83870 0.00117 -0.00281 -0.02085 -0.02333 1.81536 D14 -0.50970 -0.00055 -0.01508 -0.01850 -0.03435 -0.54404 D15 -2.46476 0.00048 -0.00576 -0.02586 -0.03133 -2.49608 D16 0.03079 0.00064 0.00429 0.00133 0.00556 0.03635 D17 -3.11246 -0.00057 0.00827 -0.00595 0.00225 -3.11021 D18 -3.12329 0.00143 -0.00147 0.00546 0.00395 -3.11934 D19 0.01664 0.00022 0.00251 -0.00183 0.00064 0.01728 D20 -1.20597 -0.00508 -0.00615 -0.00843 -0.01471 -1.22067 D21 2.88583 -0.00132 -0.01162 -0.01395 -0.02560 2.86022 D22 1.29419 0.00429 -0.00699 0.00237 -0.00461 1.28958 D23 1.93722 -0.00392 -0.00999 -0.00145 -0.01155 1.92567 D24 -0.25418 -0.00016 -0.01546 -0.00697 -0.02244 -0.27662 D25 -1.84581 0.00545 -0.01082 0.00935 -0.00145 -1.84727 D26 2.05030 0.00145 -0.00095 0.01660 0.01554 2.06584 D27 -2.00412 -0.00210 0.00341 0.01674 0.02020 -1.98392 D28 -0.15265 -0.00081 -0.00367 -0.01092 -0.01462 -0.16727 D29 -1.97404 -0.00219 0.00301 -0.00228 0.00082 -1.97323 D30 0.31499 -0.00047 0.00676 0.02198 0.02874 0.34373 D31 2.32518 -0.00070 0.00334 0.00610 0.00967 2.33485 D32 -0.54305 0.00094 -0.00835 -0.00267 -0.01027 -0.55332 D33 1.89199 0.00422 -0.01300 0.02448 0.01143 1.90343 D34 -2.03544 -0.00347 0.00154 0.03919 0.04063 -1.99481 D35 0.31403 -0.00093 0.00560 0.02065 0.02608 0.34011 D36 2.28769 -0.00098 0.00234 0.03889 0.04127 2.32896 D37 0.26564 0.00067 0.00148 -0.00358 -0.00273 0.26291 D38 1.97901 0.00354 0.00383 -0.02861 -0.02480 1.95421 D39 -2.14310 -0.00401 0.00509 -0.03569 -0.03060 -2.17370 D40 0.07877 0.00159 0.00947 -0.00790 0.00139 0.08016 D41 -2.46563 -0.00672 0.01279 0.01134 0.02403 -2.44160 D42 1.67841 -0.00252 0.00802 -0.00759 0.00028 1.67869 D43 -1.47809 0.00242 0.00082 -0.00113 -0.00032 -1.47840 D44 2.26069 -0.00589 0.00413 0.01811 0.02232 2.28302 D45 0.12156 -0.00169 -0.00064 -0.00081 -0.00143 0.12013 D46 2.69017 0.00816 0.00060 -0.00170 -0.00096 2.68920 D47 0.14576 -0.00016 0.00391 0.01754 0.02168 0.16744 D48 -1.99337 0.00404 -0.00086 -0.00138 -0.00208 -1.99545 D49 -0.15160 -0.00040 -0.00254 -0.00978 -0.01224 -0.16383 D50 2.14899 0.00346 0.00231 -0.03286 -0.03056 2.11842 D51 -1.96094 -0.00137 0.00536 -0.02208 -0.01655 -1.97749 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.082146 0.001800 NO RMS Displacement 0.017674 0.001200 NO Predicted change in Energy=-3.424619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448836 1.487499 0.075062 2 6 0 -0.941409 0.127873 -0.170235 3 6 0 -0.093337 -0.909580 -0.204911 4 6 0 1.337579 -0.711599 0.046816 5 1 0 0.144242 1.861169 -0.789318 6 1 0 -1.251443 2.211922 0.332443 7 1 0 -2.021530 0.004032 -0.334928 8 1 0 -0.433717 -1.933886 -0.415636 9 1 0 1.850675 -0.161021 -0.768929 10 1 0 1.881289 -1.654580 0.270341 11 6 0 0.634258 1.472771 1.385292 12 1 0 1.214383 2.418524 1.282617 13 1 0 0.011250 1.544567 2.307397 14 6 0 1.518459 0.273525 1.427582 15 1 0 1.257974 -0.392131 2.278386 16 1 0 2.596330 0.542415 1.472526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466759 0.000000 3 C 2.439416 1.340425 0.000000 4 C 2.833392 2.438363 1.466316 0.000000 5 H 1.112889 2.136870 2.841658 2.956739 0.000000 6 H 1.111401 2.166118 3.372496 3.915558 1.824640 7 H 2.200484 1.099600 2.137643 3.455643 2.888943 8 H 3.456428 2.137481 1.099758 2.201212 3.856957 9 H 2.952574 2.870127 2.158156 1.109885 2.646050 10 H 3.916667 3.367324 2.163339 1.111214 4.062105 11 C 1.700004 2.590587 2.955289 2.656623 2.262719 12 H 2.256389 3.464867 3.872873 3.367499 2.397657 13 H 2.279969 3.008861 3.513611 3.458274 3.115697 14 C 2.678301 2.936867 2.581211 1.705784 3.053479 15 H 3.361674 3.332183 2.874119 2.255726 3.965926 16 H 3.481254 3.922513 3.486602 2.278082 3.587170 6 7 8 9 10 6 H 0.000000 7 H 2.431706 0.000000 8 H 4.291389 2.506629 0.000000 9 H 4.057957 3.899944 2.913127 0.000000 10 H 4.976716 4.283613 2.430603 1.819818 0.000000 11 C 2.282697 3.488489 3.998653 2.964728 3.546621 12 H 2.650625 4.349408 4.954167 3.356748 4.249663 13 H 2.437253 3.672509 4.439880 3.969420 4.228615 14 C 3.553741 3.963658 3.475788 2.263594 2.277814 15 H 4.106698 4.212066 3.535050 3.113011 2.452456 16 H 4.346539 4.988123 4.344929 2.464740 2.604481 11 12 13 14 15 11 C 0.000000 12 H 1.114243 0.000000 13 H 1.115156 1.805964 0.000000 14 C 1.490567 2.171290 2.159005 0.000000 15 H 2.159745 2.982154 2.303468 1.111224 0.000000 16 H 2.173223 2.337868 2.895506 1.111813 1.820435 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 0.130800 1.427725 0.353208 2 6 0 1.273209 0.705714 -0.216868 3 6 0 1.320393 -0.633444 -0.182707 4 6 0 0.209597 -1.404397 0.384606 5 1 0 0.118882 1.347131 1.463111 6 1 0 0.079491 2.494206 0.044669 7 1 0 2.082931 1.306888 -0.655115 8 1 0 2.178729 -1.196692 -0.577014 9 1 0 0.124691 -1.298813 1.486190 10 1 0 0.230593 -2.479841 0.105721 11 6 0 -1.316787 0.700189 -0.161763 12 1 0 -2.084460 1.054291 0.564064 13 1 0 -1.551018 1.140533 -1.159162 14 6 0 -1.255725 -0.787406 -0.233337 15 1 0 -1.284211 -1.143943 -1.285425 16 1 0 -2.064548 -1.274047 0.354127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687346 4.3334052 2.5321749 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 143.7045412009 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993395 0.001391 -0.000063 0.114739 Ang= 13.18 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) = 0.193474728422E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0009 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 0.045040812 -0.000830821 0.055532748 2 6 -0.001007914 -0.000554687 -0.001313731 3 6 -0.000470981 -0.000148659 -0.000852825 4 6 0.011022158 0.039997033 0.059134741 5 1 0.000458038 0.001043000 -0.001244990 6 1 0.000254576 -0.000605109 0.000512597 7 1 -0.000163346 -0.000230622 0.000127201 8 1 -0.000161065 -0.000121375 0.000856892 9 1 -0.000294514 0.000845409 -0.003009448 10 1 -0.000434046 -0.000533116 -0.000144509 11 6 -0.042285730 0.003841465 -0.049726001 12 1 0.000481903 -0.000445410 -0.001056743 13 1 -0.001398739 -0.000793023 -0.001953789 14 6 -0.011425792 -0.040518967 -0.057540839 15 1 0.000579036 -0.000682700 0.001560555 16 1 -0.000194396 -0.000262417 -0.000881859 ------------------------------------------------------------------- Cartesian Forces: Max 0.059134741 RMS 0.020269576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034915610 RMS 0.006647169 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.32D-04 DEPred=-3.42D-04 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D+00 5.7039D-01 Trust test= 6.79D-01 RLast= 1.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00737 0.01812 0.02117 0.02218 0.02510 Eigenvalues --- 0.02943 0.03311 0.04196 0.04444 0.05101 Eigenvalues --- 0.05743 0.06307 0.06479 0.06943 0.07662 Eigenvalues --- 0.09018 0.09410 0.10237 0.10556 0.12504 Eigenvalues --- 0.13499 0.14154 0.14953 0.16022 0.16413 Eigenvalues --- 0.19096 0.27743 0.28026 0.30453 0.31398 Eigenvalues --- 0.32821 0.33108 0.33820 0.33982 0.34157 Eigenvalues --- 0.35573 0.45929 0.52330 0.54334 0.73079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.25195293D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70244 0.51785 -0.22028 Iteration 1 RMS(Cart)= 0.00512632 RMS(Int)= 0.00012758 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00012518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012518 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77177 -0.00059 -0.00022 0.00238 0.00216 2.77393 R2 2.10306 0.00597 -0.00032 0.00132 0.00112 2.10418 R3 2.10024 -0.00046 -0.00040 0.00005 -0.00035 2.09989 R4 3.21254 -0.03142 0.00000 0.00000 -0.00001 3.21253 R5 4.30852 -0.01584 0.00115 -0.00783 -0.00648 4.30204 R6 2.53304 -0.00373 0.00001 -0.00008 -0.00002 2.53301 R7 2.07794 0.00017 0.00006 -0.00004 0.00002 2.07796 R8 2.77094 -0.00123 -0.00162 0.00237 0.00079 2.77172 R9 2.07824 0.00000 0.00004 -0.00026 -0.00022 2.07802 R10 2.09738 0.00572 -0.00231 0.00414 0.00180 2.09918 R11 2.09989 0.00021 0.00065 -0.00041 0.00024 2.10013 R12 3.22346 -0.03492 0.00000 0.00000 0.00000 3.22347 R13 4.26270 -0.01558 -0.00277 -0.00052 -0.00330 4.25941 R14 4.27592 -0.01126 -0.00109 0.00811 0.00683 4.28275 R15 4.53092 -0.00708 0.01149 -0.00799 0.00358 4.53450 R16 4.27757 -0.01325 -0.00343 0.00589 0.00253 4.28010 R17 2.10561 0.00362 0.00007 -0.00092 -0.00084 2.10478 R18 2.10734 0.00516 -0.00058 0.00018 -0.00056 2.10677 R19 2.81676 0.00401 -0.00017 0.00017 -0.00004 2.81672 R20 2.09991 0.00632 -0.00037 0.00186 0.00151 2.10141 R21 2.10102 -0.00029 -0.00133 0.00096 -0.00036 2.10066 A1 1.93940 -0.00287 0.00225 0.00050 0.00248 1.94188 A2 1.98276 -0.00010 0.00037 -0.00505 -0.00468 1.97808 A3 1.82835 -0.00362 0.00405 0.00012 0.00403 1.83238 A4 1.92396 -0.00116 -0.00397 0.00328 -0.00055 1.92341 A5 2.27120 0.01047 -0.00150 0.00512 0.00332 2.27452 A6 1.47331 -0.00281 -0.00207 -0.00687 -0.00873 1.46458 A7 2.10516 -0.00176 0.00022 0.00148 0.00159 2.10676 A8 2.04803 0.00108 -0.00003 -0.00083 -0.00084 2.04719 A9 2.12992 0.00069 -0.00019 -0.00053 -0.00070 2.12922 A10 2.10421 -0.00170 -0.00001 0.00020 0.00015 2.10435 A11 2.12941 0.00082 0.00040 0.00002 0.00042 2.12983 A12 2.04956 0.00088 -0.00036 -0.00026 -0.00062 2.04894 A13 1.97353 -0.00210 -0.00032 -0.00560 -0.00592 1.96762 A14 1.97952 -0.00083 0.00190 -0.00228 -0.00038 1.97913 A15 1.72594 -0.00510 -0.00333 -0.00077 -0.00406 1.72188 A16 1.92049 -0.00152 -0.00005 0.00799 0.00788 1.92837 A17 2.30928 0.01165 -0.00024 0.00285 0.00253 2.31181 A18 1.50921 -0.00235 0.00335 -0.00191 0.00138 1.51059 A19 0.81113 -0.00983 0.00055 -0.00336 -0.00283 0.80830 A20 1.20759 -0.00764 0.00180 -0.00064 0.00093 1.20852 A21 0.81507 -0.01074 0.00118 -0.00205 -0.00087 0.81420 A22 2.29515 0.00746 0.00058 -0.00731 -0.00653 2.28862 A23 1.86903 -0.00123 -0.00403 0.00080 -0.00346 1.86557 A24 1.88854 -0.00064 -0.00093 0.01142 0.01066 1.89920 A25 1.95699 -0.00329 0.00370 -0.00269 0.00096 1.95795 A26 1.93879 -0.00361 -0.00196 0.00366 0.00154 1.94032 A27 0.79752 -0.00790 -0.00057 0.00343 0.00274 0.80026 A28 1.78645 -0.00010 0.00522 -0.00001 0.00523 1.79167 A29 2.29476 0.00905 -0.00124 -0.00092 -0.00219 2.29257 A30 1.51414 -0.00330 -0.00274 -0.00549 -0.00823 1.50590 A31 1.94402 -0.00368 0.00069 0.00457 0.00527 1.94930 A32 1.96238 -0.00216 -0.00006 -0.00305 -0.00305 1.95933 A33 1.91897 -0.00056 -0.00278 0.00203 -0.00085 1.91812 A34 0.82183 -0.00966 0.00116 0.00044 0.00161 0.82344 D1 1.21333 0.00508 0.00167 0.00971 0.01125 1.22458 D2 -1.91481 0.00438 0.00568 -0.00046 0.00508 -1.90972 D3 -2.88840 0.00114 -0.00172 0.01059 0.00886 -2.87954 D4 0.26665 0.00044 0.00229 0.00042 0.00270 0.26934 D5 -1.31235 -0.00364 -0.00214 0.00158 -0.00044 -1.31278 D6 1.84270 -0.00434 0.00187 -0.00859 -0.00660 1.83610 D7 -2.06779 -0.00072 -0.00743 -0.00324 -0.01056 -2.07835 D8 -2.39140 -0.00256 -0.00318 0.00063 -0.00259 -2.39399 D9 2.00128 0.00245 -0.00636 0.00050 -0.00587 1.99541 D10 1.67767 0.00061 -0.00211 0.00436 0.00209 1.67976 D11 0.25451 0.00199 0.00035 0.00448 0.00522 0.25973 D12 -0.06910 0.00015 0.00460 0.00834 0.01318 -0.05591 D13 1.81536 0.00178 0.00469 -0.00022 0.00455 1.81992 D14 -0.54404 -0.00058 -0.00190 -0.00755 -0.01001 -0.55405 D15 -2.49608 0.00097 0.00469 -0.00712 -0.00243 -2.49851 D16 0.03635 0.00011 0.00180 -0.00597 -0.00415 0.03220 D17 -3.11021 -0.00082 0.00598 -0.01700 -0.01098 -3.12119 D18 -3.11934 0.00084 -0.00236 0.00469 0.00231 -3.11703 D19 0.01728 -0.00008 0.00182 -0.00634 -0.00452 0.01276 D20 -1.22067 -0.00535 -0.00056 0.00581 0.00527 -1.21540 D21 2.86022 -0.00077 -0.00172 0.00147 -0.00024 2.85998 D22 1.28958 0.00415 -0.00424 0.00427 0.00005 1.28963 D23 1.92567 -0.00447 -0.00459 0.01635 0.01179 1.93746 D24 -0.27662 0.00011 -0.00574 0.01201 0.00627 -0.27035 D25 -1.84727 0.00504 -0.00827 0.01481 0.00656 -1.84070 D26 2.06584 0.00098 -0.00539 -0.00611 -0.01157 2.05427 D27 -1.98392 -0.00306 -0.00327 -0.00703 -0.01031 -1.99423 D28 -0.16727 -0.00107 0.00141 0.00008 0.00148 -0.16579 D29 -1.97323 -0.00195 0.00218 0.00683 0.00906 -1.96417 D30 0.34373 -0.00033 -0.00312 -0.00083 -0.00400 0.33973 D31 2.33485 -0.00077 -0.00019 0.00942 0.00925 2.34410 D32 -0.55332 0.00043 -0.00366 -0.00279 -0.00626 -0.55958 D33 1.90343 0.00252 -0.01385 -0.00531 -0.01925 1.88418 D34 -1.99481 -0.00484 -0.01085 -0.00871 -0.01945 -2.01426 D35 0.34011 -0.00104 -0.00326 -0.00173 -0.00511 0.33500 D36 2.32896 -0.00193 -0.01040 -0.00442 -0.01468 2.31428 D37 0.26291 0.00113 0.00200 0.00012 0.00182 0.26474 D38 1.95421 0.00498 0.01046 -0.00304 0.00724 1.96145 D39 -2.17370 -0.00191 0.01320 0.00372 0.01680 -2.15690 D40 0.08016 0.00202 0.00720 0.00025 0.00760 0.08776 D41 -2.44160 -0.00732 0.00312 -0.00267 0.00057 -2.44103 D42 1.67869 -0.00217 0.00636 -0.00653 -0.00004 1.67866 D43 -1.47840 0.00257 0.00075 0.00919 0.00995 -1.46846 D44 2.28302 -0.00676 -0.00332 0.00627 0.00292 2.28593 D45 0.12013 -0.00161 -0.00009 0.00241 0.00231 0.12244 D46 2.68920 0.00824 0.00077 -0.00621 -0.00558 2.68363 D47 0.16744 -0.00110 -0.00331 -0.00913 -0.01261 0.15483 D48 -1.99545 0.00405 -0.00007 -0.01298 -0.01321 -2.00866 D49 -0.16383 -0.00038 0.00160 0.00085 0.00250 -0.16134 D50 2.11842 0.00549 0.01095 0.00653 0.01738 2.13580 D51 -1.97749 -0.00037 0.00923 0.00738 0.01661 -1.96088 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.015983 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-1.496925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445539 1.487565 0.076631 2 6 0 -0.937113 0.127089 -0.172758 3 6 0 -0.090234 -0.911371 -0.206003 4 6 0 1.341227 -0.714956 0.046279 5 1 0 0.141822 1.869627 -0.788749 6 1 0 -1.251728 2.205478 0.340182 7 1 0 -2.017489 0.003282 -0.335847 8 1 0 -0.432145 -1.936484 -0.409607 9 1 0 1.849099 -0.160258 -0.771240 10 1 0 1.883254 -1.658725 0.271183 11 6 0 0.635383 1.480594 1.388709 12 1 0 1.221288 2.421797 1.281932 13 1 0 0.006897 1.550480 2.306874 14 6 0 1.510130 0.274286 1.425617 15 1 0 1.251980 -0.394651 2.275601 16 1 0 2.589335 0.537747 1.465703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467902 0.000000 3 C 2.441520 1.340413 0.000000 4 C 2.836293 2.438822 1.466733 0.000000 5 H 1.113484 2.140090 2.850857 2.969160 0.000000 6 H 1.111215 2.163745 3.370776 3.916469 1.824627 7 H 2.200969 1.099609 2.137232 3.455845 2.889808 8 H 3.458427 2.137620 1.099643 2.201094 3.867772 9 H 2.949504 2.864215 2.155151 1.110838 2.652458 10 H 3.919218 3.367593 2.163539 1.111339 4.074961 11 C 1.699996 2.596709 2.964982 2.668478 2.266334 12 H 2.259170 3.469943 3.878665 3.373491 2.399554 13 H 2.276542 3.010943 3.519189 3.467409 3.114955 14 C 2.667668 2.926682 2.574710 1.705785 3.052998 15 H 3.355558 3.325477 2.868256 2.253982 3.968581 16 H 3.470178 3.910119 3.474857 2.267554 3.584240 6 7 8 9 10 6 H 0.000000 7 H 2.427566 0.000000 8 H 4.288327 2.506281 0.000000 9 H 4.055502 3.894460 2.913731 0.000000 10 H 4.976438 4.283288 2.429342 1.825710 0.000000 11 C 2.277290 3.492030 4.006242 2.971680 3.558281 12 H 2.655088 4.353861 4.958806 3.358075 4.255639 13 H 2.425085 3.670959 4.441953 3.974308 4.238366 14 C 3.540555 3.952252 3.468138 2.264931 2.282207 15 H 4.095737 4.203265 3.524751 3.113636 2.452362 16 H 4.336114 4.975346 4.332199 2.457453 2.598059 11 12 13 14 15 11 C 0.000000 12 H 1.113800 0.000000 13 H 1.114857 1.812304 0.000000 14 C 1.490545 2.171607 2.159860 0.000000 15 H 2.164096 2.986753 2.309706 1.112020 0.000000 16 H 2.170903 2.335587 2.898652 1.111622 1.820390 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 -0.110506 1.427432 0.352870 2 6 0 1.138401 0.904665 -0.214302 3 6 0 1.408090 -0.407945 -0.182181 4 6 0 0.441677 -1.354407 0.384883 5 1 0 -0.110328 1.356049 1.464064 6 1 0 -0.336565 2.468000 0.035202 7 1 0 1.835759 1.632142 -0.654310 8 1 0 2.344935 -0.820850 -0.583485 9 1 0 0.341840 -1.257483 1.486972 10 1 0 0.641662 -2.410862 0.103846 11 6 0 -1.422075 0.475702 -0.160922 12 1 0 -2.235070 0.690438 0.569474 13 1 0 -1.720496 0.874011 -1.158520 14 6 0 -1.102112 -0.978185 -0.235499 15 1 0 -1.069880 -1.338435 -1.287054 16 1 0 -1.812706 -1.596580 0.354710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656743 4.3339816 2.5317479 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 143.6964915185 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996528 -0.000219 0.000100 -0.083263 Ang= -9.55 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) = 0.191954200003E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0009 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 0.043977141 -0.000169149 0.054889228 2 6 -0.000231532 0.000082261 -0.000614423 3 6 -0.000536298 -0.000390686 -0.000685224 4 6 0.008333866 0.041392424 0.058158092 5 1 0.000365426 0.000582469 -0.000712667 6 1 -0.000114461 -0.000212999 0.000152237 7 1 -0.000132392 -0.000134683 0.000004765 8 1 -0.000255202 -0.000120587 0.000510404 9 1 0.000065077 0.000142823 -0.002325985 10 1 -0.000254723 0.000168464 -0.000166014 11 6 -0.042880237 0.000486164 -0.051878748 12 1 0.000119542 -0.000420542 -0.000665515 13 1 -0.000762403 -0.000305992 -0.001658237 14 6 -0.008312555 -0.041246132 -0.056146892 15 1 0.000294599 0.000026553 0.001251055 16 1 0.000324152 0.000119612 -0.000112074 ------------------------------------------------------------------- Cartesian Forces: Max 0.058158092 RMS 0.020196612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034931396 RMS 0.006599654 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.52D-04 DEPred=-1.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 5.0454D+00 2.0811D-01 Trust test= 1.02D+00 RLast= 6.94D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00889 0.01808 0.01992 0.02153 0.02403 Eigenvalues --- 0.03031 0.03669 0.04287 0.04481 0.05219 Eigenvalues --- 0.05720 0.06141 0.06358 0.06923 0.07624 Eigenvalues --- 0.08656 0.09361 0.09804 0.10534 0.12332 Eigenvalues --- 0.13729 0.14132 0.15309 0.16046 0.16525 Eigenvalues --- 0.19453 0.27192 0.27944 0.30352 0.31348 Eigenvalues --- 0.32736 0.33107 0.33599 0.33954 0.34400 Eigenvalues --- 0.35673 0.45756 0.52677 0.53783 0.73102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.71851453D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72455 -0.49228 -0.48922 0.25696 Iteration 1 RMS(Cart)= 0.00459112 RMS(Int)= 0.00014720 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00014522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014522 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77393 -0.00184 0.00158 -0.00024 0.00133 2.77526 R2 2.10418 0.00563 0.00122 0.00121 0.00225 2.10643 R3 2.09989 -0.00002 -0.00005 -0.00007 -0.00012 2.09977 R4 3.21253 -0.03102 -0.00001 0.00000 0.00001 3.21254 R5 4.30204 -0.01583 -0.00336 -0.00442 -0.00795 4.29409 R6 2.53301 -0.00396 0.00005 0.00087 0.00087 2.53388 R7 2.07796 0.00014 -0.00010 0.00054 0.00044 2.07840 R8 2.77172 -0.00104 0.00229 -0.00007 0.00218 2.77391 R9 2.07802 0.00010 -0.00031 0.00049 0.00018 2.07820 R10 2.09918 0.00520 0.00433 -0.00093 0.00346 2.10264 R11 2.10013 -0.00030 -0.00046 -0.00102 -0.00148 2.09865 R12 3.22347 -0.03493 0.00000 0.00000 0.00001 3.22347 R13 4.25941 -0.01525 0.00442 0.00337 0.00779 4.26720 R14 4.28275 -0.01133 -0.00011 0.00445 0.00459 4.28734 R15 4.53450 -0.00724 -0.01480 0.00548 -0.00939 4.52511 R16 4.28010 -0.01340 0.00764 0.00587 0.01343 4.29352 R17 2.10478 0.00349 -0.00058 -0.00052 -0.00112 2.10366 R18 2.10677 0.00520 0.00023 -0.00156 -0.00116 2.10562 R19 2.81672 0.00368 0.00019 -0.00091 -0.00067 2.81605 R20 2.10141 0.00542 0.00224 -0.00175 0.00048 2.10189 R21 2.10066 0.00034 0.00120 -0.00010 0.00110 2.10176 A1 1.94188 -0.00290 0.00101 0.00035 0.00164 1.94352 A2 1.97808 0.00009 -0.00353 -0.00055 -0.00405 1.97403 A3 1.83238 -0.00384 -0.00158 0.00160 0.00021 1.83258 A4 1.92341 -0.00135 0.00365 -0.00206 0.00145 1.92486 A5 2.27452 0.01043 0.00008 0.00213 0.00249 2.27701 A6 1.46458 -0.00247 -0.00146 -0.00259 -0.00428 1.46030 A7 2.10676 -0.00181 0.00035 -0.00111 -0.00069 2.10607 A8 2.04719 0.00102 0.00020 0.00059 0.00074 2.04793 A9 2.12922 0.00079 -0.00050 0.00052 -0.00004 2.12918 A10 2.10435 -0.00171 -0.00070 -0.00180 -0.00246 2.10189 A11 2.12983 0.00070 -0.00007 0.00067 0.00055 2.13038 A12 2.04894 0.00101 0.00071 0.00113 0.00178 2.05073 A13 1.96762 -0.00190 -0.00509 -0.00141 -0.00647 1.96115 A14 1.97913 -0.00082 -0.00185 0.00074 -0.00111 1.97802 A15 1.72188 -0.00475 -0.00061 0.00105 0.00037 1.72225 A16 1.92837 -0.00180 0.00519 -0.00199 0.00323 1.93161 A17 2.31181 0.01146 0.00301 0.00305 0.00612 2.31793 A18 1.51059 -0.00251 -0.00019 -0.00109 -0.00126 1.50933 A19 0.80830 -0.00964 0.00004 -0.00179 -0.00169 0.80661 A20 1.20852 -0.00765 0.00162 -0.00133 0.00053 1.20904 A21 0.81420 -0.01074 -0.00274 -0.00269 -0.00538 0.80882 A22 2.28862 0.00714 -0.00198 -0.00323 -0.00545 2.28317 A23 1.86557 -0.00028 -0.00123 0.00239 0.00144 1.86701 A24 1.89920 -0.00101 0.00864 0.00165 0.01012 1.90932 A25 1.95795 -0.00327 -0.00257 -0.00078 -0.00337 1.95458 A26 1.94032 -0.00382 0.00256 -0.00052 0.00215 1.94247 A27 0.80026 -0.00772 0.00148 0.00170 0.00331 0.80357 A28 1.79167 -0.00110 -0.00222 -0.00219 -0.00445 1.78722 A29 2.29257 0.00950 0.00197 0.00147 0.00344 2.29601 A30 1.50590 -0.00274 -0.00270 0.00109 -0.00160 1.50430 A31 1.94930 -0.00373 0.00249 0.00096 0.00344 1.95274 A32 1.95933 -0.00166 -0.00208 -0.00012 -0.00228 1.95705 A33 1.91812 -0.00079 0.00081 -0.00132 -0.00039 1.91773 A34 0.82344 -0.00992 -0.00165 -0.00168 -0.00330 0.82014 D1 1.22458 0.00495 0.00115 0.00741 0.00870 1.23328 D2 -1.90972 0.00443 -0.00817 0.00674 -0.00126 -1.91099 D3 -2.87954 0.00091 0.00431 0.00451 0.00881 -2.87073 D4 0.26934 0.00039 -0.00500 0.00385 -0.00116 0.26819 D5 -1.31278 -0.00348 0.00101 0.00216 0.00303 -1.30975 D6 1.83610 -0.00400 -0.00830 0.00150 -0.00693 1.82917 D7 -2.07835 -0.00034 0.00087 -0.00432 -0.00363 -2.08198 D8 -2.39399 -0.00240 0.00168 -0.00228 -0.00051 -2.39450 D9 1.99541 0.00272 0.00170 -0.00231 -0.00067 1.99474 D10 1.67976 0.00067 0.00251 -0.00026 0.00246 1.68222 D11 0.25973 0.00208 0.00113 0.00214 0.00275 0.26248 D12 -0.05591 0.00002 0.00194 0.00418 0.00587 -0.05004 D13 1.81992 0.00154 0.00051 0.00173 0.00210 1.82201 D14 -0.55405 -0.00061 -0.00109 -0.00400 -0.00440 -0.55845 D15 -2.49851 0.00105 -0.00364 0.00052 -0.00315 -2.50166 D16 0.03220 0.00028 -0.00574 -0.00403 -0.00978 0.02242 D17 -3.12119 -0.00051 -0.01518 -0.00379 -0.01902 -3.14021 D18 -3.11703 0.00082 0.00397 -0.00333 0.00066 -3.11637 D19 0.01276 0.00003 -0.00548 -0.00310 -0.00858 0.00419 D20 -1.21540 -0.00541 0.00617 -0.00097 0.00516 -1.21024 D21 2.85998 -0.00064 0.00477 0.00235 0.00710 2.86708 D22 1.28963 0.00430 0.00551 0.00297 0.00850 1.29812 D23 1.93746 -0.00465 0.01522 -0.00119 0.01399 1.95145 D24 -0.27035 0.00012 0.01382 0.00212 0.01593 -0.25442 D25 -1.84070 0.00506 0.01456 0.00275 0.01733 -1.82337 D26 2.05427 0.00158 -0.00388 0.00366 -0.00012 2.05415 D27 -1.99423 -0.00253 -0.00598 0.00190 -0.00414 -1.99837 D28 -0.16579 -0.00096 0.00111 0.00011 0.00125 -0.16454 D29 -1.96417 -0.00238 0.00393 -0.00196 0.00189 -1.96228 D30 0.33973 -0.00032 -0.00256 0.00020 -0.00233 0.33740 D31 2.34410 -0.00121 0.00582 -0.00256 0.00318 2.34728 D32 -0.55958 0.00059 0.00091 -0.00196 -0.00134 -0.56091 D33 1.88418 0.00323 0.00089 -0.00378 -0.00276 1.88141 D34 -2.01426 -0.00388 -0.00610 -0.00044 -0.00666 -2.02092 D35 0.33500 -0.00088 -0.00289 -0.00018 -0.00294 0.33207 D36 2.31428 -0.00157 -0.00325 -0.00051 -0.00391 2.31038 D37 0.26474 0.00100 -0.00070 0.00037 0.00006 0.26480 D38 1.96145 0.00444 -0.00411 0.00165 -0.00241 1.95903 D39 -2.15690 -0.00298 0.00030 0.00147 0.00191 -2.15499 D40 0.08776 0.00184 -0.00305 -0.00022 -0.00341 0.08435 D41 -2.44103 -0.00716 -0.00599 -0.00104 -0.00716 -2.44819 D42 1.67866 -0.00203 -0.00748 0.00005 -0.00754 1.67112 D43 -1.46846 0.00202 0.00637 -0.00193 0.00442 -1.46403 D44 2.28593 -0.00698 0.00343 -0.00275 0.00068 2.28661 D45 0.12244 -0.00185 0.00194 -0.00165 0.00030 0.12274 D46 2.68363 0.00843 -0.00483 -0.00313 -0.00785 2.67578 D47 0.15483 -0.00056 -0.00777 -0.00395 -0.01159 0.14324 D48 -2.00866 0.00456 -0.00925 -0.00286 -0.01197 -2.02063 D49 -0.16134 -0.00042 0.00135 0.00044 0.00173 -0.15960 D50 2.13580 0.00430 0.00332 -0.00025 0.00322 2.13902 D51 -1.96088 -0.00114 0.00317 -0.00069 0.00247 -1.95841 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.027591 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-4.003790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442443 1.488258 0.075750 2 6 0 -0.935706 0.128469 -0.178152 3 6 0 -0.090112 -0.911794 -0.205767 4 6 0 1.342273 -0.712421 0.045664 5 1 0 0.145452 1.874826 -0.788800 6 1 0 -1.250742 2.202612 0.342226 7 1 0 -2.016617 0.005227 -0.339684 8 1 0 -0.434272 -1.939005 -0.395007 9 1 0 1.843251 -0.156280 -0.777595 10 1 0 1.885058 -1.655212 0.268967 11 6 0 0.634703 1.478921 1.390920 12 1 0 1.223634 2.416987 1.279442 13 1 0 -0.000408 1.547026 2.303903 14 6 0 1.508688 0.272518 1.428385 15 1 0 1.255286 -0.396713 2.279895 16 1 0 2.588123 0.538081 1.464360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468604 0.000000 3 C 2.442056 1.340873 0.000000 4 C 2.833568 2.438520 1.467888 0.000000 5 H 1.114676 2.142791 2.856688 2.970279 0.000000 6 H 1.111152 2.161506 3.368513 3.912684 1.826478 7 H 2.202269 1.099840 2.137821 3.456248 2.893380 8 H 3.459452 2.138436 1.099736 2.203364 3.877687 9 H 2.942295 2.857099 2.153063 1.112667 2.647270 10 H 3.916120 3.367216 2.163178 1.110556 4.075079 11 C 1.700001 2.598441 2.964842 2.666899 2.268764 12 H 2.255488 3.467657 3.874604 3.365929 2.394586 13 H 2.272336 3.007937 3.514582 3.465189 3.113445 14 C 2.667313 2.928613 2.574725 1.705789 3.056422 15 H 3.360603 3.334406 2.872965 2.258103 3.975992 16 H 3.466324 3.909348 3.473385 2.264640 3.581935 6 7 8 9 10 6 H 0.000000 7 H 2.424885 0.000000 8 H 4.285221 2.507371 0.000000 9 H 4.048600 3.887985 2.917464 0.000000 10 H 4.972063 4.283757 2.429134 1.828616 0.000000 11 C 2.275607 3.492315 4.001807 2.972697 3.555975 12 H 2.654593 4.351710 4.952484 3.352168 4.247511 13 H 2.416879 3.664805 4.429984 3.974412 4.236776 14 C 3.538285 3.952883 3.462757 2.272035 2.280800 15 H 4.097710 4.210594 3.519712 3.122780 2.454439 16 H 4.332058 4.974147 4.327594 2.462384 2.594957 11 12 13 14 15 11 C 0.000000 12 H 1.113209 0.000000 13 H 1.114244 1.817864 0.000000 14 C 1.490189 2.168453 2.160619 0.000000 15 H 2.166426 2.986439 2.314187 1.112273 0.000000 16 H 2.169429 2.329445 2.902291 1.112204 1.820821 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 -0.076086 1.428727 0.353193 2 6 0 1.162024 0.876679 -0.211719 3 6 0 1.397551 -0.443053 -0.183901 4 6 0 0.406952 -1.363151 0.387786 5 1 0 -0.079911 1.361431 1.465829 6 1 0 -0.275279 2.472919 0.029707 7 1 0 1.875596 1.586738 -0.654754 8 1 0 2.317084 -0.880828 -0.598910 9 1 0 0.316890 -1.255805 1.491594 10 1 0 0.580437 -2.424297 0.109927 11 6 0 -1.409924 0.509801 -0.162998 12 1 0 -2.213213 0.741674 0.571982 13 1 0 -1.692023 0.918151 -1.160601 14 6 0 -1.125973 -0.951219 -0.236850 15 1 0 -1.107010 -1.317302 -1.286981 16 1 0 -1.849836 -1.549389 0.359146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666336 4.3313409 2.5334001 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 143.6952433055 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000383 -0.000041 0.012343 Ang= 1.42 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) = 0.191232471183E-01 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 1.0009 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 0.043375969 -0.000650085 0.053730914 2 6 0.000342113 -0.000182463 0.000094593 3 6 -0.000448313 0.000204219 0.000075311 4 6 0.006935457 0.041203240 0.057265421 5 1 -0.000069848 0.000213813 0.000030892 6 1 -0.000082716 0.000104190 -0.000037530 7 1 0.000106764 -0.000021180 -0.000107632 8 1 -0.000049682 0.000121472 0.000035584 9 1 0.000010495 -0.000240280 -0.000847916 10 1 0.000150218 -0.000099578 -0.000268563 11 6 -0.043025333 -0.000063657 -0.052946334 12 1 0.000019195 0.000121518 0.000055686 13 1 -0.000342998 0.000076043 -0.001180903 14 6 -0.007218392 -0.040941074 -0.056800278 15 1 0.000127785 0.000140575 0.000741322 16 1 0.000169287 0.000013249 0.000159432 ------------------------------------------------------------------- Cartesian Forces: Max 0.057265421 RMS 0.020107352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034826762 RMS 0.006571638 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -7.22D-05 DEPred=-4.00D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 5.0454D+00 1.7003D-01 Trust test= 1.80D+00 RLast= 5.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00877 0.01630 0.01800 0.02151 0.02346 Eigenvalues --- 0.03134 0.03666 0.04042 0.04525 0.05306 Eigenvalues --- 0.05584 0.05837 0.06389 0.06939 0.07544 Eigenvalues --- 0.08231 0.09521 0.09667 0.10585 0.12320 Eigenvalues --- 0.13600 0.14235 0.15306 0.16042 0.16385 Eigenvalues --- 0.19109 0.26100 0.27986 0.30334 0.31450 Eigenvalues --- 0.32872 0.33107 0.33613 0.33970 0.34367 Eigenvalues --- 0.35613 0.45651 0.52438 0.53937 0.74305 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51800485D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35564 -0.37182 0.02190 -0.02450 0.01878 Iteration 1 RMS(Cart)= 0.00245674 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001363 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77526 -0.00236 0.00041 -0.00020 0.00021 2.77547 R2 2.10643 0.00498 0.00082 0.00000 0.00080 2.10723 R3 2.09977 0.00012 -0.00005 0.00036 0.00032 2.10009 R4 3.21254 -0.03090 0.00000 0.00000 -0.00001 3.21253 R5 4.29409 -0.01552 -0.00236 -0.00498 -0.00735 4.28674 R6 2.53388 -0.00452 0.00032 -0.00123 -0.00091 2.53297 R7 2.07840 -0.00009 0.00014 -0.00034 -0.00019 2.07820 R8 2.77391 -0.00177 0.00087 0.00008 0.00094 2.77485 R9 2.07820 -0.00010 0.00004 -0.00040 -0.00036 2.07784 R10 2.10264 0.00467 0.00145 -0.00014 0.00131 2.10395 R11 2.09865 0.00010 -0.00056 0.00065 0.00009 2.09874 R12 3.22347 -0.03483 0.00000 0.00000 -0.00001 3.22346 R13 4.26720 -0.01544 0.00367 0.00106 0.00474 4.27194 R14 4.28734 -0.01165 0.00053 0.00130 0.00186 4.28920 R15 4.52511 -0.00697 -0.00506 0.00175 -0.00332 4.52179 R16 4.29352 -0.01410 0.00534 0.00209 0.00743 4.30096 R17 2.10366 0.00366 -0.00037 0.00046 0.00008 2.10375 R18 2.10562 0.00515 -0.00036 -0.00046 -0.00080 2.10481 R19 2.81605 0.00401 -0.00022 0.00019 -0.00002 2.81603 R20 2.10189 0.00535 0.00030 0.00020 0.00049 2.10239 R21 2.10176 0.00017 0.00050 0.00022 0.00072 2.10248 A1 1.94352 -0.00287 0.00067 0.00071 0.00141 1.94493 A2 1.97403 0.00031 -0.00135 0.00024 -0.00111 1.97292 A3 1.83258 -0.00395 -0.00030 -0.00049 -0.00077 1.83181 A4 1.92486 -0.00154 0.00076 -0.00123 -0.00048 1.92438 A5 2.27701 0.01039 0.00026 0.00105 0.00133 2.27834 A6 1.46030 -0.00232 -0.00078 -0.00067 -0.00147 1.45883 A7 2.10607 -0.00157 -0.00038 0.00078 0.00039 2.10647 A8 2.04793 0.00083 0.00041 -0.00033 0.00007 2.04800 A9 2.12918 0.00073 -0.00002 -0.00045 -0.00048 2.12871 A10 2.10189 -0.00144 -0.00102 0.00064 -0.00038 2.10151 A11 2.13038 0.00063 0.00017 -0.00052 -0.00035 2.13003 A12 2.05073 0.00080 0.00080 -0.00007 0.00073 2.05146 A13 1.96115 -0.00162 -0.00238 -0.00077 -0.00314 1.95801 A14 1.97802 -0.00068 -0.00044 0.00009 -0.00036 1.97767 A15 1.72225 -0.00485 0.00022 -0.00051 -0.00030 1.72195 A16 1.93161 -0.00207 0.00093 -0.00131 -0.00039 1.93122 A17 2.31793 0.01119 0.00231 0.00120 0.00351 2.32144 A18 1.50933 -0.00229 -0.00029 0.00185 0.00156 1.51088 A19 0.80661 -0.00951 -0.00014 -0.00058 -0.00071 0.80591 A20 1.20904 -0.00760 0.00054 -0.00054 0.00003 1.20907 A21 0.80882 -0.01043 -0.00213 -0.00095 -0.00306 0.80575 A22 2.28317 0.00714 -0.00129 -0.00382 -0.00513 2.27804 A23 1.86701 -0.00033 0.00033 0.00186 0.00221 1.86922 A24 1.90932 -0.00153 0.00348 -0.00078 0.00268 1.91200 A25 1.95458 -0.00281 -0.00135 0.00057 -0.00079 1.95379 A26 1.94247 -0.00380 0.00076 0.00171 0.00248 1.94496 A27 0.80357 -0.00781 0.00098 0.00209 0.00309 0.80666 A28 1.78722 -0.00092 -0.00210 -0.00087 -0.00297 1.78425 A29 2.29601 0.00931 0.00173 0.00005 0.00177 2.29778 A30 1.50430 -0.00262 -0.00019 0.00063 0.00044 1.50475 A31 1.95274 -0.00394 0.00099 0.00151 0.00251 1.95525 A32 1.95705 -0.00140 -0.00075 -0.00017 -0.00092 1.95613 A33 1.91773 -0.00081 -0.00020 -0.00149 -0.00168 1.91605 A34 0.82014 -0.00979 -0.00155 -0.00045 -0.00199 0.81815 D1 1.23328 0.00477 0.00191 0.00218 0.00409 1.23737 D2 -1.91099 0.00448 -0.00191 0.00407 0.00217 -1.90882 D3 -2.87073 0.00067 0.00243 0.00128 0.00371 -2.86702 D4 0.26819 0.00039 -0.00138 0.00318 0.00179 0.26998 D5 -1.30975 -0.00352 0.00107 0.00039 0.00146 -1.30829 D6 1.82917 -0.00380 -0.00275 0.00228 -0.00047 1.82870 D7 -2.08198 -0.00016 -0.00051 0.00053 -0.00001 -2.08199 D8 -2.39450 -0.00240 0.00011 0.00065 0.00077 -2.39373 D9 1.99474 0.00275 0.00015 0.00062 0.00075 1.99549 D10 1.68222 0.00052 0.00077 0.00074 0.00153 1.68375 D11 0.26248 0.00212 0.00048 0.00215 0.00258 0.26506 D12 -0.05004 -0.00012 0.00110 0.00227 0.00336 -0.04668 D13 1.82201 0.00136 0.00073 -0.00183 -0.00111 1.82091 D14 -0.55845 -0.00070 -0.00057 -0.00373 -0.00423 -0.56268 D15 -2.50166 0.00115 -0.00086 -0.00173 -0.00260 -2.50426 D16 0.02242 0.00039 -0.00367 -0.00163 -0.00530 0.01711 D17 -3.14021 -0.00018 -0.00714 0.00143 -0.00571 3.13726 D18 -3.11637 0.00069 0.00032 -0.00362 -0.00329 -3.11967 D19 0.00419 0.00012 -0.00315 -0.00056 -0.00370 0.00049 D20 -1.21024 -0.00529 0.00209 0.00116 0.00325 -1.20700 D21 2.86708 -0.00053 0.00318 0.00353 0.00670 2.87377 D22 1.29812 0.00418 0.00347 0.00170 0.00517 1.30329 D23 1.95145 -0.00474 0.00540 -0.00176 0.00365 1.95509 D24 -0.25442 0.00002 0.00649 0.00061 0.00710 -0.24732 D25 -1.82337 0.00473 0.00679 -0.00122 0.00557 -1.81780 D26 2.05415 0.00139 0.00030 -0.00106 -0.00077 2.05338 D27 -1.99837 -0.00250 -0.00142 -0.00262 -0.00405 -2.00242 D28 -0.16454 -0.00098 0.00059 -0.00045 0.00014 -0.16440 D29 -1.96228 -0.00236 0.00032 0.00170 0.00202 -1.96027 D30 0.33740 -0.00027 -0.00106 0.00092 -0.00014 0.33726 D31 2.34728 -0.00136 0.00081 0.00135 0.00216 2.34944 D32 -0.56091 0.00055 0.00014 -0.00181 -0.00169 -0.56261 D33 1.88141 0.00312 0.00028 -0.00096 -0.00067 1.88075 D34 -2.02092 -0.00351 -0.00193 -0.00087 -0.00280 -2.02372 D35 0.33207 -0.00082 -0.00120 0.00062 -0.00056 0.33150 D36 2.31038 -0.00150 -0.00108 -0.00081 -0.00190 2.30847 D37 0.26480 0.00095 -0.00012 0.00040 0.00031 0.26511 D38 1.95903 0.00435 -0.00138 -0.00176 -0.00315 1.95588 D39 -2.15499 -0.00295 -0.00012 -0.00041 -0.00051 -2.15550 D40 0.08435 0.00185 -0.00198 -0.00023 -0.00222 0.08213 D41 -2.44819 -0.00686 -0.00329 -0.00087 -0.00416 -2.45236 D42 1.67112 -0.00174 -0.00323 0.00008 -0.00316 1.66796 D43 -1.46403 0.00162 0.00135 -0.00138 -0.00004 -1.46407 D44 2.28661 -0.00710 0.00004 -0.00202 -0.00198 2.28463 D45 0.12274 -0.00197 0.00010 -0.00108 -0.00097 0.12176 D46 2.67578 0.00842 -0.00275 -0.00204 -0.00478 2.67100 D47 0.14324 -0.00030 -0.00406 -0.00267 -0.00672 0.13651 D48 -2.02063 0.00482 -0.00400 -0.00173 -0.00572 -2.02635 D49 -0.15960 -0.00042 0.00068 -0.00016 0.00051 -0.15909 D50 2.13902 0.00412 0.00053 0.00060 0.00115 2.14017 D51 -1.95841 -0.00117 0.00015 0.00037 0.00052 -1.95790 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.012686 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-1.456631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441615 1.488954 0.075341 2 6 0 -0.934699 0.129133 -0.179383 3 6 0 -0.090196 -0.911478 -0.203729 4 6 0 1.342964 -0.711564 0.045767 5 1 0 0.146177 1.877846 -0.788781 6 1 0 -1.250954 2.202183 0.342372 7 1 0 -2.015274 0.005956 -0.342507 8 1 0 -0.435636 -1.938907 -0.388294 9 1 0 1.840030 -0.155411 -0.780788 10 1 0 1.886566 -1.654750 0.265626 11 6 0 0.634483 1.477403 1.391348 12 1 0 1.224063 2.414997 1.278891 13 1 0 -0.005076 1.546095 2.300655 14 6 0 1.508617 0.271164 1.430146 15 1 0 1.258546 -0.398108 2.282949 16 1 0 2.588172 0.537988 1.464894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468717 0.000000 3 C 2.442017 1.340392 0.000000 4 C 2.833351 2.438281 1.468387 0.000000 5 H 1.115098 2.144214 2.859804 2.972173 0.000000 6 H 1.111318 2.160968 3.367561 3.912327 1.826657 7 H 2.202336 1.099738 2.137024 3.455916 2.893960 8 H 3.459079 2.137639 1.099548 2.204131 3.881559 9 H 2.939864 2.853380 2.151838 1.113362 2.646382 10 H 3.916569 3.367463 2.163408 1.110604 4.076758 11 C 1.699998 2.597568 2.962462 2.665354 2.269749 12 H 2.254012 3.465832 3.871805 3.363052 2.392830 13 H 2.268447 3.003759 3.509821 3.463922 3.110876 14 C 2.668692 2.929258 2.573789 1.705784 3.059625 15 H 3.365276 3.339370 2.875104 2.260612 3.981565 16 H 3.466238 3.909148 3.472594 2.264033 3.582961 6 7 8 9 10 6 H 0.000000 7 H 2.424182 0.000000 8 H 4.283368 2.505962 0.000000 9 H 4.046470 3.883491 2.917802 0.000000 10 H 4.972509 4.283938 2.429192 1.828979 0.000000 11 C 2.276077 3.491793 3.997931 2.972810 3.556029 12 H 2.654819 4.350370 4.948796 3.350923 4.245993 13 H 2.411956 3.660496 4.422789 3.974271 4.238521 14 C 3.539395 3.953536 3.459950 2.275967 2.282125 15 H 4.101821 4.215944 3.518501 3.127860 2.458282 16 H 4.332261 4.974080 4.325821 2.466497 2.595881 11 12 13 14 15 11 C 0.000000 12 H 1.113254 0.000000 13 H 1.113819 1.819279 0.000000 14 C 1.490178 2.167918 2.162060 0.000000 15 H 2.168398 2.987119 2.318831 1.112535 0.000000 16 H 2.169058 2.327778 2.905118 1.112583 1.820273 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 -0.048870 1.430348 0.353245 2 6 0 1.178648 0.854167 -0.210977 3 6 0 1.387613 -0.469589 -0.185461 4 6 0 0.380241 -1.370087 0.389399 5 1 0 -0.055168 1.365640 1.466446 6 1 0 -0.227265 2.477819 0.027656 7 1 0 1.906293 1.550037 -0.653382 8 1 0 2.296354 -0.924906 -0.604845 9 1 0 0.296689 -1.257103 1.493857 10 1 0 0.535177 -2.435109 0.115238 11 6 0 -1.398914 0.535882 -0.163771 12 1 0 -2.196781 0.782969 0.572226 13 1 0 -1.669339 0.952714 -1.160624 14 6 0 -1.144038 -0.930484 -0.237516 15 1 0 -1.134968 -1.300175 -1.286793 16 1 0 -1.879076 -1.513306 0.360713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648285 4.3332525 2.5345502 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 143.6971341370 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000255 -0.000049 0.009564 Ang= 1.10 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) = 0.191049111244E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0009 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 0.043297779 -0.000831204 0.053235609 2 6 0.000001275 0.000356298 0.000175183 3 6 0.000201427 -0.000164094 0.000125710 4 6 0.006440079 0.040833919 0.057003397 5 1 -0.000216138 0.000011705 0.000264671 6 1 0.000038202 0.000102309 -0.000033441 7 1 -0.000009947 0.000017006 -0.000077489 8 1 0.000005678 -0.000008180 -0.000094639 9 1 0.000016092 -0.000245562 -0.000198097 10 1 0.000164021 0.000033603 -0.000161013 11 6 -0.043097234 0.000146046 -0.053254812 12 1 0.000006245 0.000136743 0.000308694 13 1 -0.000103767 0.000063648 -0.000730558 14 6 -0.006704570 -0.040718514 -0.057134228 15 1 -0.000063469 0.000273330 0.000387548 16 1 0.000024329 -0.000007052 0.000183467 ------------------------------------------------------------------- Cartesian Forces: Max 0.057134228 RMS 0.020067538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034765082 RMS 0.006557854 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.83D-05 DEPred=-1.46D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D+00 8.5798D-02 Trust test= 1.26D+00 RLast= 2.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00861 0.01464 0.01824 0.02215 0.02308 Eigenvalues --- 0.03153 0.03602 0.03864 0.04518 0.05350 Eigenvalues --- 0.05460 0.05834 0.06568 0.06965 0.07497 Eigenvalues --- 0.07982 0.09556 0.09713 0.10593 0.11713 Eigenvalues --- 0.13092 0.14256 0.14852 0.16025 0.16356 Eigenvalues --- 0.18148 0.25936 0.27952 0.30440 0.31431 Eigenvalues --- 0.32852 0.33109 0.33886 0.33969 0.34396 Eigenvalues --- 0.35573 0.47030 0.52248 0.54044 0.73825 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.47046110D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32609 -0.25998 -0.15608 0.06589 0.02408 Iteration 1 RMS(Cart)= 0.00135587 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77547 -0.00241 -0.00009 -0.00039 -0.00047 2.77500 R2 2.10723 0.00474 0.00031 -0.00032 -0.00002 2.10721 R3 2.10009 0.00003 0.00007 0.00002 0.00010 2.10018 R4 3.21253 -0.03084 0.00000 0.00000 0.00000 3.21253 R5 4.28674 -0.01523 -0.00178 -0.00392 -0.00569 4.28105 R6 2.53297 -0.00387 -0.00022 0.00086 0.00064 2.53362 R7 2.07820 0.00002 -0.00005 0.00019 0.00014 2.07835 R8 2.77485 -0.00207 0.00034 -0.00033 0.00002 2.77486 R9 2.07784 0.00002 -0.00011 0.00017 0.00006 2.07791 R10 2.10395 0.00458 0.00056 0.00003 0.00059 2.10454 R11 2.09874 0.00002 -0.00006 0.00008 0.00002 2.09875 R12 3.22346 -0.03477 0.00000 0.00000 0.00000 3.22346 R13 4.27194 -0.01561 0.00311 0.00048 0.00361 4.27554 R14 4.28920 -0.01177 -0.00103 0.00109 0.00009 4.28929 R15 4.52179 -0.00686 -0.00286 0.00426 0.00139 4.52318 R16 4.30096 -0.01447 0.00346 0.00096 0.00444 4.30539 R17 2.10375 0.00358 0.00005 -0.00003 0.00002 2.10376 R18 2.10481 0.00513 -0.00030 -0.00047 -0.00076 2.10405 R19 2.81603 0.00393 -0.00004 -0.00047 -0.00052 2.81551 R20 2.10239 0.00530 0.00021 -0.00011 0.00009 2.10248 R21 2.10248 0.00003 0.00032 -0.00002 0.00030 2.10278 A1 1.94493 -0.00288 0.00073 0.00026 0.00100 1.94593 A2 1.97292 0.00031 -0.00015 0.00028 0.00014 1.97306 A3 1.83181 -0.00393 -0.00055 0.00041 -0.00013 1.83168 A4 1.92438 -0.00155 -0.00013 -0.00098 -0.00112 1.92326 A5 2.27834 0.01037 -0.00055 0.00120 0.00065 2.27899 A6 1.45883 -0.00232 0.00054 -0.00169 -0.00114 1.45769 A7 2.10647 -0.00161 -0.00018 0.00000 -0.00018 2.10629 A8 2.04800 0.00080 0.00031 -0.00013 0.00018 2.04819 A9 2.12871 0.00081 -0.00014 0.00013 -0.00001 2.12870 A10 2.10151 -0.00151 -0.00047 -0.00027 -0.00075 2.10076 A11 2.13003 0.00075 -0.00010 0.00025 0.00015 2.13019 A12 2.05146 0.00075 0.00056 0.00004 0.00060 2.05206 A13 1.95801 -0.00148 -0.00117 -0.00046 -0.00162 1.95639 A14 1.97767 -0.00068 -0.00002 0.00068 0.00066 1.97832 A15 1.72195 -0.00482 -0.00003 -0.00012 -0.00015 1.72181 A16 1.93122 -0.00210 -0.00074 -0.00091 -0.00165 1.92956 A17 2.32144 0.01099 0.00151 0.00069 0.00220 2.32364 A18 1.51088 -0.00227 0.00087 0.00050 0.00137 1.51225 A19 0.80591 -0.00946 0.00048 -0.00053 -0.00004 0.80587 A20 1.20907 -0.00758 0.00060 -0.00060 0.00002 1.20909 A21 0.80575 -0.01025 -0.00143 -0.00043 -0.00186 0.80390 A22 2.27804 0.00724 -0.00073 -0.00283 -0.00358 2.27446 A23 1.86922 -0.00041 0.00041 0.00137 0.00179 1.87101 A24 1.91200 -0.00162 0.00055 -0.00016 0.00039 1.91239 A25 1.95379 -0.00277 -0.00034 0.00069 0.00035 1.95414 A26 1.94496 -0.00382 0.00064 0.00000 0.00066 1.94561 A27 0.80666 -0.00791 0.00073 0.00163 0.00237 0.80903 A28 1.78425 -0.00070 -0.00172 -0.00009 -0.00180 1.78245 A29 2.29778 0.00921 0.00144 0.00038 0.00181 2.29959 A30 1.50475 -0.00265 0.00079 0.00099 0.00179 1.50653 A31 1.95525 -0.00411 0.00046 -0.00095 -0.00048 1.95477 A32 1.95613 -0.00138 -0.00017 0.00029 0.00013 1.95626 A33 1.91605 -0.00072 -0.00088 -0.00012 -0.00099 1.91505 A34 0.81815 -0.00968 -0.00132 -0.00024 -0.00155 0.81659 D1 1.23737 0.00479 -0.00016 0.00299 0.00283 1.24020 D2 -1.90882 0.00449 -0.00093 0.00334 0.00241 -1.90640 D3 -2.86702 0.00068 0.00013 0.00210 0.00224 -2.86478 D4 0.26998 0.00038 -0.00063 0.00245 0.00182 0.27180 D5 -1.30829 -0.00349 0.00047 0.00046 0.00094 -1.30736 D6 1.82870 -0.00379 -0.00030 0.00081 0.00052 1.82922 D7 -2.08199 -0.00023 0.00068 -0.00160 -0.00093 -2.08291 D8 -2.39373 -0.00247 0.00042 -0.00100 -0.00058 -2.39431 D9 1.99549 0.00270 0.00042 -0.00142 -0.00100 1.99449 D10 1.68375 0.00046 0.00016 -0.00082 -0.00066 1.68309 D11 0.26506 0.00210 0.00008 0.00126 0.00132 0.26638 D12 -0.04668 -0.00014 -0.00017 0.00186 0.00166 -0.04502 D13 1.82091 0.00141 -0.00007 0.00073 0.00065 1.82156 D14 -0.56268 -0.00068 0.00006 -0.00192 -0.00184 -0.56452 D15 -2.50426 0.00122 -0.00008 0.00061 0.00052 -2.50374 D16 0.01711 0.00043 -0.00214 -0.00052 -0.00265 0.01447 D17 3.13726 -0.00018 -0.00219 0.00022 -0.00196 3.13530 D18 -3.11967 0.00075 -0.00133 -0.00088 -0.00221 -3.12188 D19 0.00049 0.00014 -0.00138 -0.00014 -0.00152 -0.00104 D20 -1.20700 -0.00531 0.00128 -0.00090 0.00039 -1.20661 D21 2.87377 -0.00065 0.00329 0.00016 0.00345 2.87723 D22 1.30329 0.00403 0.00235 -0.00044 0.00191 1.30520 D23 1.95509 -0.00473 0.00133 -0.00160 -0.00026 1.95483 D24 -0.24732 -0.00007 0.00334 -0.00055 0.00280 -0.24452 D25 -1.81780 0.00461 0.00241 -0.00115 0.00126 -1.81655 D26 2.05338 0.00140 0.00041 0.00070 0.00110 2.05448 D27 -2.00242 -0.00238 -0.00115 0.00052 -0.00063 -2.00305 D28 -0.16440 -0.00096 0.00035 0.00075 0.00109 -0.16331 D29 -1.96027 -0.00246 -0.00005 -0.00132 -0.00137 -1.96164 D30 0.33726 -0.00031 -0.00053 -0.00155 -0.00208 0.33517 D31 2.34944 -0.00145 -0.00015 -0.00208 -0.00222 2.34722 D32 -0.56261 0.00058 0.00017 -0.00032 -0.00017 -0.56278 D33 1.88075 0.00311 0.00106 -0.00224 -0.00118 1.87956 D34 -2.02372 -0.00344 -0.00058 -0.00021 -0.00079 -2.02451 D35 0.33150 -0.00084 -0.00055 -0.00160 -0.00215 0.32935 D36 2.30847 -0.00147 -0.00055 -0.00072 -0.00127 2.30721 D37 0.26511 0.00092 0.00001 -0.00022 -0.00020 0.26491 D38 1.95588 0.00445 -0.00124 0.00065 -0.00057 1.95531 D39 -2.15550 -0.00294 -0.00082 0.00142 0.00061 -2.15489 D40 0.08213 0.00187 -0.00167 0.00064 -0.00103 0.08109 D41 -2.45236 -0.00678 -0.00246 0.00110 -0.00135 -2.45371 D42 1.66796 -0.00165 -0.00153 0.00175 0.00023 1.66819 D43 -1.46407 0.00152 -0.00061 -0.00197 -0.00259 -1.46666 D44 2.28463 -0.00713 -0.00140 -0.00151 -0.00291 2.28172 D45 0.12176 -0.00200 -0.00047 -0.00086 -0.00133 0.12044 D46 2.67100 0.00847 -0.00155 -0.00226 -0.00383 2.66717 D47 0.13651 -0.00018 -0.00235 -0.00180 -0.00415 0.13237 D48 -2.02635 0.00495 -0.00142 -0.00115 -0.00257 -2.02892 D49 -0.15909 -0.00042 0.00035 0.00079 0.00114 -0.15795 D50 2.14017 0.00418 -0.00024 -0.00035 -0.00059 2.13958 D51 -1.95790 -0.00113 -0.00076 -0.00075 -0.00151 -1.95941 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.005123 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-5.716959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441316 1.488693 0.075252 2 6 0 -0.934741 0.129355 -0.179944 3 6 0 -0.090434 -0.911889 -0.202737 4 6 0 1.342755 -0.710983 0.045839 5 1 0 0.145770 1.879130 -0.788641 6 1 0 -1.250296 2.202092 0.343122 7 1 0 -2.015237 0.006539 -0.344365 8 1 0 -0.436122 -1.939535 -0.385827 9 1 0 1.837810 -0.155702 -0.782928 10 1 0 1.888043 -1.653595 0.264020 11 6 0 0.635185 1.476719 1.390924 12 1 0 1.224614 2.414580 1.279825 13 1 0 -0.006960 1.545001 2.297944 14 6 0 1.509126 0.270714 1.430860 15 1 0 1.259123 -0.397067 2.284915 16 1 0 2.588848 0.537446 1.466248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468466 0.000000 3 C 2.441965 1.340733 0.000000 4 C 2.832375 2.438059 1.468395 0.000000 5 H 1.115088 2.144697 2.861618 2.972846 0.000000 6 H 1.111369 2.160882 3.367509 3.911304 1.825977 7 H 2.202292 1.099814 2.137390 3.455895 2.893775 8 H 3.459100 2.138064 1.099582 2.204559 3.883692 9 H 2.938524 2.851647 2.150945 1.113675 2.646426 10 H 3.916059 3.368104 2.163876 1.110612 4.077223 11 C 1.699997 2.597630 2.961710 2.663822 2.269794 12 H 2.254681 3.466409 3.872046 3.362414 2.393566 13 H 2.265435 3.000793 3.506662 3.461672 3.108371 14 C 2.669339 2.930385 2.574059 1.705782 3.061360 15 H 3.366035 3.341509 2.876588 2.262520 3.983386 16 H 3.467223 3.910519 3.473418 2.264704 3.585145 6 7 8 9 10 6 H 0.000000 7 H 2.424506 0.000000 8 H 4.283377 2.506497 0.000000 9 H 4.045192 3.881319 2.917279 0.000000 10 H 4.972097 4.285064 2.430187 1.828198 0.000000 11 C 2.275762 3.492477 3.996916 2.972665 3.555057 12 H 2.654758 4.351241 4.948814 3.352210 4.245238 13 H 2.408107 3.658120 4.419141 3.973329 4.237794 14 C 3.539464 3.955041 3.459703 2.278316 2.282117 15 H 4.101630 4.218702 3.519365 3.131261 2.461385 16 H 4.332607 4.975719 4.326206 2.470486 2.595599 11 12 13 14 15 11 C 0.000000 12 H 1.113263 0.000000 13 H 1.113417 1.819205 0.000000 14 C 1.489904 2.167930 2.161980 0.000000 15 H 2.167854 2.986094 2.318354 1.112583 0.000000 16 H 2.169034 2.327987 2.906046 1.112743 1.819807 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 -0.024528 1.430853 0.352968 2 6 0 1.193247 0.834387 -0.210633 3 6 0 1.379257 -0.493156 -0.186262 4 6 0 0.356701 -1.375505 0.389950 5 1 0 -0.032648 1.368173 1.466263 6 1 0 -0.185925 2.480899 0.026632 7 1 0 1.933147 1.517991 -0.652023 8 1 0 2.279516 -0.964047 -0.606828 9 1 0 0.277961 -1.259807 1.494797 10 1 0 0.493371 -2.443720 0.118477 11 6 0 -1.389282 0.558697 -0.163539 12 1 0 -2.183784 0.819687 0.571312 13 1 0 -1.649561 0.981461 -1.160145 14 6 0 -1.160042 -0.911595 -0.237721 15 1 0 -1.158887 -1.280804 -1.287257 16 1 0 -1.905306 -1.481922 0.360198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655922 4.3327674 2.5348036 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 143.6973931716 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000108 -0.000007 0.008458 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.190973174253E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0009 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 0.043422253 -0.000555845 0.053033201 2 6 0.000174996 -0.000148030 0.000175720 3 6 -0.000090534 0.000179844 0.000153434 4 6 0.006620556 0.040571812 0.056934490 5 1 -0.000188499 -0.000080488 0.000217653 6 1 -0.000003886 0.000071892 -0.000015236 7 1 0.000049252 0.000014819 -0.000034651 8 1 0.000039695 0.000053100 -0.000111679 9 1 0.000006516 -0.000126438 0.000116330 10 1 0.000092872 -0.000008736 -0.000086283 11 6 -0.043298355 0.000363156 -0.053317581 12 1 -0.000016566 0.000108659 0.000264921 13 1 -0.000088477 0.000090451 -0.000313097 14 6 -0.006568063 -0.040636381 -0.057319024 15 1 -0.000092547 0.000140637 0.000210283 16 1 -0.000059212 -0.000038452 0.000091520 ------------------------------------------------------------------- Cartesian Forces: Max 0.057319024 RMS 0.020066515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034786182 RMS 0.006563587 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -7.59D-06 DEPred=-5.72D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D+00 5.0963D-02 Trust test= 1.33D+00 RLast= 1.70D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00854 0.01527 0.01906 0.02157 0.02243 Eigenvalues --- 0.03275 0.03532 0.03695 0.04503 0.05108 Eigenvalues --- 0.05477 0.05781 0.06407 0.06893 0.07254 Eigenvalues --- 0.07801 0.09060 0.09721 0.09935 0.10705 Eigenvalues --- 0.13240 0.14237 0.14495 0.16029 0.16437 Eigenvalues --- 0.17728 0.26290 0.27976 0.30460 0.31424 Eigenvalues --- 0.32747 0.33109 0.33660 0.34042 0.34564 Eigenvalues --- 0.35758 0.47420 0.52336 0.54163 0.74904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.45736424D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71536 -0.49843 -0.50538 0.32281 -0.03436 Iteration 1 RMS(Cart)= 0.00106844 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77500 -0.00221 -0.00060 0.00035 -0.00025 2.77475 R2 2.10721 0.00471 -0.00045 -0.00014 -0.00060 2.10661 R3 2.10018 0.00005 0.00016 0.00006 0.00022 2.10041 R4 3.21253 -0.03088 -0.00001 0.00000 0.00000 3.21253 R5 4.28105 -0.01500 -0.00360 -0.00119 -0.00477 4.27628 R6 2.53362 -0.00426 0.00001 -0.00036 -0.00034 2.53327 R7 2.07835 -0.00004 -0.00007 0.00001 -0.00005 2.07829 R8 2.77486 -0.00209 -0.00039 0.00015 -0.00024 2.77463 R9 2.07791 -0.00004 -0.00009 0.00001 -0.00008 2.07782 R10 2.10454 0.00459 -0.00023 0.00005 -0.00018 2.10436 R11 2.09875 0.00004 0.00047 -0.00030 0.00016 2.09891 R12 3.22346 -0.03479 -0.00001 0.00000 0.00000 3.22346 R13 4.27554 -0.01574 0.00125 0.00031 0.00158 4.27712 R14 4.28929 -0.01176 -0.00063 0.00063 0.00003 4.28932 R15 4.52318 -0.00686 0.00311 0.00181 0.00492 4.52810 R16 4.30539 -0.01467 0.00100 -0.00012 0.00090 4.30629 R17 2.10376 0.00356 0.00032 -0.00025 0.00006 2.10383 R18 2.10405 0.00522 -0.00040 0.00014 -0.00027 2.10379 R19 2.81551 0.00412 -0.00018 0.00017 -0.00002 2.81549 R20 2.10248 0.00540 0.00009 0.00009 0.00017 2.10265 R21 2.10278 -0.00006 0.00004 -0.00025 -0.00021 2.10257 A1 1.94593 -0.00292 0.00063 -0.00022 0.00042 1.94634 A2 1.97306 0.00030 0.00087 -0.00040 0.00047 1.97353 A3 1.83168 -0.00395 -0.00018 0.00010 -0.00009 1.83160 A4 1.92326 -0.00150 -0.00134 0.00034 -0.00100 1.92226 A5 2.27899 0.01041 0.00015 0.00061 0.00075 2.27975 A6 1.45769 -0.00234 -0.00020 -0.00064 -0.00084 1.45685 A7 2.10629 -0.00153 0.00021 0.00025 0.00048 2.10677 A8 2.04819 0.00076 -0.00010 -0.00015 -0.00025 2.04794 A9 2.12870 0.00076 -0.00012 -0.00010 -0.00022 2.12847 A10 2.10076 -0.00145 0.00010 0.00013 0.00024 2.10100 A11 2.13019 0.00073 -0.00011 0.00002 -0.00010 2.13009 A12 2.05206 0.00071 0.00005 -0.00016 -0.00010 2.05196 A13 1.95639 -0.00146 -0.00018 0.00011 -0.00007 1.95632 A14 1.97832 -0.00070 0.00070 -0.00005 0.00065 1.97897 A15 1.72181 -0.00484 -0.00042 -0.00015 -0.00056 1.72125 A16 1.92956 -0.00203 -0.00193 0.00018 -0.00174 1.92783 A17 2.32364 0.01092 0.00066 -0.00005 0.00059 2.32423 A18 1.51225 -0.00227 0.00173 -0.00010 0.00164 1.51389 A19 0.80587 -0.00949 0.00021 -0.00031 -0.00009 0.80577 A20 1.20909 -0.00762 -0.00010 -0.00033 -0.00043 1.20866 A21 0.80390 -0.01017 -0.00047 0.00004 -0.00041 0.80348 A22 2.27446 0.00735 -0.00233 -0.00109 -0.00343 2.27103 A23 1.87101 -0.00054 0.00122 0.00059 0.00181 1.87282 A24 1.91239 -0.00162 -0.00170 0.00004 -0.00165 1.91074 A25 1.95414 -0.00274 0.00108 -0.00022 0.00086 1.95500 A26 1.94561 -0.00381 0.00044 0.00012 0.00056 1.94618 A27 0.80903 -0.00803 0.00151 0.00052 0.00204 0.81106 A28 1.78245 -0.00060 -0.00047 0.00007 -0.00040 1.78205 A29 2.29959 0.00914 0.00061 0.00029 0.00089 2.30048 A30 1.50653 -0.00272 0.00155 -0.00007 0.00149 1.50802 A31 1.95477 -0.00414 -0.00061 -0.00064 -0.00124 1.95353 A32 1.95626 -0.00137 0.00045 0.00019 0.00064 1.95690 A33 1.91505 -0.00066 -0.00099 0.00035 -0.00065 1.91441 A34 0.81659 -0.00962 -0.00053 -0.00014 -0.00066 0.81593 D1 1.24020 0.00476 0.00079 0.00054 0.00132 1.24153 D2 -1.90640 0.00447 0.00274 0.00054 0.00327 -1.90313 D3 -2.86478 0.00067 0.00017 0.00052 0.00068 -2.86410 D4 0.27180 0.00038 0.00211 0.00052 0.00263 0.27443 D5 -1.30736 -0.00353 0.00010 -0.00026 -0.00017 -1.30752 D6 1.82922 -0.00382 0.00204 -0.00026 0.00178 1.83100 D7 -2.08291 -0.00022 0.00002 -0.00010 -0.00007 -2.08299 D8 -2.39431 -0.00245 -0.00019 0.00029 0.00009 -2.39422 D9 1.99449 0.00272 -0.00056 0.00032 -0.00024 1.99425 D10 1.68309 0.00048 -0.00078 0.00071 -0.00008 1.68301 D11 0.26638 0.00211 0.00089 0.00060 0.00149 0.26786 D12 -0.04502 -0.00013 0.00068 0.00098 0.00165 -0.04337 D13 1.82156 0.00140 -0.00022 -0.00039 -0.00062 1.82093 D14 -0.56452 -0.00067 -0.00131 -0.00094 -0.00225 -0.56677 D15 -2.50374 0.00119 0.00063 -0.00096 -0.00034 -2.50408 D16 0.01447 0.00045 -0.00036 0.00070 0.00033 0.01480 D17 3.13530 -0.00015 0.00247 0.00024 0.00270 3.13800 D18 -3.12188 0.00076 -0.00241 0.00070 -0.00171 -3.12358 D19 -0.00104 0.00015 0.00043 0.00024 0.00066 -0.00038 D20 -1.20661 -0.00524 -0.00032 -0.00077 -0.00109 -1.20770 D21 2.87723 -0.00070 0.00186 -0.00107 0.00081 2.87803 D22 1.30520 0.00400 0.00004 -0.00089 -0.00085 1.30435 D23 1.95483 -0.00467 -0.00303 -0.00033 -0.00336 1.95148 D24 -0.24452 -0.00012 -0.00084 -0.00062 -0.00146 -0.24598 D25 -1.81655 0.00458 -0.00267 -0.00044 -0.00312 -1.81966 D26 2.05448 0.00130 0.00026 0.00015 0.00041 2.05489 D27 -2.00305 -0.00240 -0.00049 0.00031 -0.00017 -2.00322 D28 -0.16331 -0.00096 0.00050 0.00032 0.00082 -0.16248 D29 -1.96164 -0.00240 -0.00077 -0.00056 -0.00133 -1.96297 D30 0.33517 -0.00031 -0.00099 -0.00064 -0.00162 0.33355 D31 2.34722 -0.00137 -0.00172 -0.00050 -0.00222 2.34500 D32 -0.56278 0.00059 -0.00032 -0.00025 -0.00057 -0.56335 D33 1.87956 0.00308 -0.00085 -0.00065 -0.00151 1.87805 D34 -2.02451 -0.00342 0.00008 0.00014 0.00023 -2.02429 D35 0.32935 -0.00085 -0.00099 -0.00054 -0.00153 0.32783 D36 2.30721 -0.00145 -0.00070 -0.00004 -0.00073 2.30648 D37 0.26491 0.00091 -0.00003 -0.00005 -0.00008 0.26483 D38 1.95531 0.00449 -0.00015 0.00042 0.00029 1.95560 D39 -2.15489 -0.00287 0.00035 0.00025 0.00060 -2.15429 D40 0.08109 0.00186 0.00002 0.00070 0.00073 0.08182 D41 -2.45371 -0.00674 0.00021 0.00081 0.00103 -2.45268 D42 1.66819 -0.00169 0.00165 0.00070 0.00235 1.67054 D43 -1.46666 0.00156 -0.00279 -0.00022 -0.00301 -1.46967 D44 2.28172 -0.00704 -0.00260 -0.00011 -0.00270 2.27902 D45 0.12044 -0.00199 -0.00117 -0.00022 -0.00139 0.11905 D46 2.66717 0.00850 -0.00170 -0.00020 -0.00191 2.66526 D47 0.13237 -0.00011 -0.00151 -0.00009 -0.00160 0.13077 D48 -2.02892 0.00495 -0.00008 -0.00020 -0.00029 -2.02921 D49 -0.15795 -0.00042 0.00052 0.00023 0.00075 -0.15720 D50 2.13958 0.00420 -0.00051 -0.00023 -0.00074 2.13883 D51 -1.95941 -0.00107 -0.00111 -0.00018 -0.00129 -1.96070 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-2.052066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441822 1.488679 0.075500 2 6 0 -0.934641 0.129150 -0.179103 3 6 0 -0.090432 -0.911936 -0.202102 4 6 0 1.342745 -0.711370 0.046078 5 1 0 0.143457 1.879984 -0.788813 6 1 0 -1.250688 2.202051 0.344275 7 1 0 -2.014898 0.006283 -0.344863 8 1 0 -0.435935 -1.939221 -0.387291 9 1 0 1.837811 -0.157176 -0.783280 10 1 0 1.888693 -1.653909 0.263355 11 6 0 0.636262 1.476896 1.389877 12 1 0 1.225433 2.415230 1.281080 13 1 0 -0.007426 1.545654 2.295593 14 6 0 1.509752 0.270610 1.430824 15 1 0 1.258280 -0.395693 2.285720 16 1 0 2.589576 0.536268 1.467655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468336 0.000000 3 C 2.442025 1.340551 0.000000 4 C 2.832977 2.437963 1.468270 0.000000 5 H 1.114769 2.144635 2.862473 2.974971 0.000000 6 H 1.111487 2.161187 3.367734 3.911884 1.825173 7 H 2.201992 1.099786 2.137071 3.455665 2.892463 8 H 3.459004 2.137805 1.099537 2.204343 3.883715 9 H 2.939910 2.851929 2.150710 1.113579 2.649696 10 H 3.916944 3.368424 2.164281 1.110697 4.079376 11 C 1.699998 2.597278 2.961249 2.663347 2.269808 12 H 2.256471 3.467595 3.873160 3.363721 2.396168 13 H 2.262910 2.998388 3.505013 3.460843 3.106140 14 C 2.670063 2.930346 2.573995 1.705784 3.063272 15 H 3.365454 3.340616 2.876593 2.263356 3.984256 16 H 3.469087 3.911223 3.473878 2.265407 3.588973 6 7 8 9 10 6 H 0.000000 7 H 2.424938 0.000000 8 H 4.283590 2.505975 0.000000 9 H 4.046746 3.881017 2.915890 0.000000 10 H 4.972996 4.285346 2.430769 1.827086 0.000000 11 C 2.275898 3.492946 3.997222 2.972629 3.555217 12 H 2.655979 4.352753 4.950238 3.354678 4.246595 13 H 2.405036 3.656722 4.418805 3.972907 4.238214 14 C 3.539926 3.955514 3.460433 2.278790 2.282620 15 H 4.100293 4.218441 3.521056 3.132333 2.463836 16 H 4.334102 4.976674 4.326961 2.472393 2.595853 11 12 13 14 15 11 C 0.000000 12 H 1.113297 0.000000 13 H 1.113276 1.818059 0.000000 14 C 1.489894 2.168561 2.162264 0.000000 15 H 2.167033 2.985242 2.317528 1.112675 0.000000 16 H 2.169393 2.329420 2.906675 1.112633 1.819377 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 -0.021291 1.431366 0.352593 2 6 0 1.194783 0.831647 -0.210888 3 6 0 1.377966 -0.496102 -0.186327 4 6 0 0.353749 -1.376431 0.389707 5 1 0 -0.029203 1.370583 1.465676 6 1 0 -0.180887 2.481600 0.025575 7 1 0 1.937041 1.513551 -0.650875 8 1 0 2.278302 -0.968650 -0.604747 9 1 0 0.275912 -1.261328 1.494582 10 1 0 0.488333 -2.445270 0.119300 11 6 0 -1.387938 0.561349 -0.162516 12 1 0 -2.183655 0.824381 0.570342 13 1 0 -1.645645 0.986237 -1.158729 14 6 0 -1.162109 -0.909405 -0.237795 15 1 0 -1.162044 -1.276575 -1.288143 16 1 0 -1.909115 -1.479072 0.358372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649955 4.3335267 2.5344468 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 143.6962045585 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 0.000013 0.001080 Ang= -0.12 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) = 0.190938380092E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-08 -V/T= 1.0009 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 0.043588772 -0.000399718 0.053078824 2 6 -0.000016470 -0.000013084 0.000024246 3 6 0.000022059 0.000016597 0.000024919 4 6 0.006880835 0.040510627 0.057023717 5 1 -0.000051443 -0.000067131 0.000038979 6 1 0.000004033 -0.000016345 0.000019809 7 1 -0.000007894 0.000005386 0.000016744 8 1 0.000013774 -0.000006003 -0.000031871 9 1 0.000006609 0.000023449 0.000087227 10 1 -0.000012145 -0.000004238 0.000014923 11 6 -0.043507431 0.000518967 -0.053158990 12 1 -0.000013909 0.000009893 0.000048814 13 1 -0.000058018 0.000004876 -0.000035897 14 6 -0.006755805 -0.040632230 -0.057260118 15 1 -0.000066383 0.000047484 0.000114127 16 1 -0.000026582 0.000001469 -0.000005452 ------------------------------------------------------------------- Cartesian Forces: Max 0.057260118 RMS 0.020079061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034816950 RMS 0.006570429 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -3.48D-06 DEPred=-2.05D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D+00 4.3582D-02 Trust test= 1.70D+00 RLast= 1.45D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00832 0.01514 0.01753 0.02099 0.02254 Eigenvalues --- 0.03124 0.03561 0.03783 0.04583 0.04896 Eigenvalues --- 0.05438 0.05762 0.06000 0.06920 0.07361 Eigenvalues --- 0.07843 0.08686 0.09614 0.09820 0.10640 Eigenvalues --- 0.13411 0.14027 0.14333 0.16030 0.16385 Eigenvalues --- 0.17620 0.26076 0.27820 0.30206 0.31537 Eigenvalues --- 0.32766 0.33111 0.33621 0.34034 0.34572 Eigenvalues --- 0.35670 0.48084 0.52408 0.53616 0.75214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.44836445D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45329 -0.61086 0.02817 0.20640 -0.07700 Iteration 1 RMS(Cart)= 0.00045226 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77475 -0.00210 0.00004 -0.00005 -0.00001 2.77475 R2 2.10661 0.00484 -0.00020 -0.00007 -0.00027 2.10634 R3 2.10041 -0.00001 0.00004 -0.00004 0.00000 2.10040 R4 3.21253 -0.03092 0.00000 0.00000 0.00000 3.21253 R5 4.27628 -0.01486 -0.00093 -0.00015 -0.00106 4.27522 R6 2.53327 -0.00404 -0.00007 0.00008 0.00001 2.53329 R7 2.07829 0.00000 0.00001 0.00001 0.00003 2.07832 R8 2.77463 -0.00203 -0.00006 0.00000 -0.00006 2.77457 R9 2.07782 0.00001 0.00001 0.00002 0.00003 2.07785 R10 2.10436 0.00468 -0.00008 -0.00001 -0.00010 2.10426 R11 2.09891 0.00000 -0.00005 0.00008 0.00002 2.09894 R12 3.22346 -0.03482 0.00000 0.00000 0.00000 3.22346 R13 4.27712 -0.01582 0.00013 0.00048 0.00063 4.27776 R14 4.28932 -0.01168 0.00011 0.00007 0.00019 4.28951 R15 4.52810 -0.00694 0.00172 -0.00004 0.00168 4.52978 R16 4.30629 -0.01469 -0.00022 -0.00006 -0.00027 4.30602 R17 2.10383 0.00355 -0.00007 0.00004 -0.00003 2.10380 R18 2.10379 0.00525 0.00001 0.00007 0.00008 2.10387 R19 2.81549 0.00411 0.00002 0.00009 0.00011 2.81561 R20 2.10265 0.00543 0.00004 0.00010 0.00014 2.10279 R21 2.10257 -0.00003 -0.00015 0.00003 -0.00012 2.10245 A1 1.94634 -0.00295 -0.00002 -0.00014 -0.00016 1.94619 A2 1.97353 0.00024 0.00002 -0.00003 -0.00001 1.97352 A3 1.83160 -0.00393 0.00010 -0.00014 -0.00004 1.83156 A4 1.92226 -0.00143 -0.00010 0.00026 0.00016 1.92242 A5 2.27975 0.01044 0.00026 0.00020 0.00044 2.28019 A6 1.45685 -0.00237 -0.00034 -0.00013 -0.00047 1.45638 A7 2.10677 -0.00157 0.00014 -0.00009 0.00005 2.10681 A8 2.04794 0.00078 -0.00009 0.00000 -0.00010 2.04785 A9 2.12847 0.00079 -0.00004 0.00009 0.00005 2.12852 A10 2.10100 -0.00152 0.00009 0.00010 0.00018 2.10118 A11 2.13009 0.00076 0.00002 -0.00001 0.00001 2.13009 A12 2.05196 0.00074 -0.00010 -0.00008 -0.00018 2.05177 A13 1.95632 -0.00149 0.00013 0.00012 0.00025 1.95657 A14 1.97897 -0.00074 0.00015 -0.00023 -0.00008 1.97889 A15 1.72125 -0.00480 -0.00016 -0.00014 -0.00030 1.72095 A16 1.92783 -0.00193 -0.00023 0.00019 -0.00004 1.92779 A17 2.32423 0.01091 -0.00006 -0.00006 -0.00013 2.32410 A18 1.51389 -0.00234 0.00023 0.00004 0.00027 1.51416 A19 0.80577 -0.00953 -0.00007 -0.00006 -0.00012 0.80565 A20 1.20866 -0.00764 -0.00016 -0.00012 -0.00028 1.20838 A21 0.80348 -0.01017 0.00009 0.00001 0.00010 0.80359 A22 2.27103 0.00746 -0.00074 -0.00008 -0.00083 2.27020 A23 1.87282 -0.00059 0.00036 0.00005 0.00042 1.87324 A24 1.91074 -0.00151 -0.00038 0.00003 -0.00034 1.91040 A25 1.95500 -0.00283 0.00018 0.00019 0.00037 1.95538 A26 1.94618 -0.00383 0.00000 -0.00006 -0.00007 1.94611 A27 0.81106 -0.00811 0.00040 0.00006 0.00047 0.81153 A28 1.78205 -0.00058 0.00015 -0.00015 0.00000 1.78205 A29 2.30048 0.00912 0.00015 0.00032 0.00046 2.30095 A30 1.50802 -0.00278 0.00021 -0.00006 0.00016 1.50818 A31 1.95353 -0.00410 -0.00055 -0.00018 -0.00072 1.95280 A32 1.95690 -0.00145 0.00021 -0.00010 0.00011 1.95701 A33 1.91441 -0.00061 0.00005 0.00017 0.00022 1.91463 A34 0.81593 -0.00960 -0.00005 -0.00021 -0.00026 0.81568 D1 1.24153 0.00479 0.00029 -0.00029 0.00000 1.24152 D2 -1.90313 0.00445 0.00072 -0.00031 0.00041 -1.90272 D3 -2.86410 0.00072 0.00016 -0.00007 0.00008 -2.86402 D4 0.27443 0.00038 0.00059 -0.00009 0.00049 0.27492 D5 -1.30752 -0.00353 -0.00018 -0.00029 -0.00046 -1.30798 D6 1.83100 -0.00387 0.00025 -0.00031 -0.00005 1.83095 D7 -2.08299 -0.00027 -0.00017 0.00015 -0.00001 -2.08300 D8 -2.39422 -0.00248 -0.00001 -0.00001 -0.00001 -2.39424 D9 1.99425 0.00272 -0.00010 0.00010 -0.00001 1.99424 D10 1.68301 0.00051 0.00006 -0.00007 -0.00001 1.68300 D11 0.26786 0.00211 0.00034 -0.00006 0.00028 0.26815 D12 -0.04337 -0.00010 0.00050 -0.00023 0.00028 -0.04309 D13 1.82093 0.00145 -0.00008 0.00001 -0.00007 1.82086 D14 -0.56677 -0.00064 -0.00052 0.00022 -0.00030 -0.56707 D15 -2.50408 0.00118 -0.00014 -0.00006 -0.00020 -2.50428 D16 0.01480 0.00044 0.00050 0.00036 0.00086 0.01566 D17 3.13800 -0.00021 0.00081 0.00036 0.00116 3.13917 D18 -3.12358 0.00080 0.00005 0.00038 0.00043 -3.12315 D19 -0.00038 0.00015 0.00036 0.00038 0.00074 0.00036 D20 -1.20770 -0.00523 -0.00058 -0.00009 -0.00067 -1.20837 D21 2.87803 -0.00076 -0.00050 -0.00026 -0.00076 2.87727 D22 1.30435 0.00400 -0.00070 -0.00020 -0.00091 1.30344 D23 1.95148 -0.00460 -0.00087 -0.00009 -0.00096 1.95051 D24 -0.24598 -0.00014 -0.00079 -0.00026 -0.00105 -0.24703 D25 -1.81966 0.00463 -0.00100 -0.00020 -0.00120 -1.82087 D26 2.05489 0.00131 0.00010 -0.00001 0.00009 2.05498 D27 -2.00322 -0.00239 0.00023 -0.00008 0.00014 -2.00307 D28 -0.16248 -0.00096 0.00028 0.00014 0.00042 -0.16206 D29 -1.96297 -0.00239 -0.00050 -0.00019 -0.00069 -1.96366 D30 0.33355 -0.00032 -0.00057 -0.00024 -0.00081 0.33274 D31 2.34500 -0.00129 -0.00069 0.00004 -0.00065 2.34435 D32 -0.56335 0.00061 -0.00012 0.00033 0.00022 -0.56313 D33 1.87805 0.00311 -0.00062 0.00017 -0.00045 1.87760 D34 -2.02429 -0.00350 0.00008 0.00001 0.00009 -2.02420 D35 0.32783 -0.00086 -0.00051 -0.00015 -0.00066 0.32717 D36 2.30648 -0.00144 -0.00019 0.00013 -0.00005 2.30643 D37 0.26483 0.00091 -0.00004 -0.00017 -0.00021 0.26462 D38 1.95560 0.00453 0.00044 -0.00027 0.00017 1.95577 D39 -2.15429 -0.00288 0.00039 -0.00004 0.00035 -2.15394 D40 0.08182 0.00184 0.00052 0.00025 0.00076 0.08258 D41 -2.45268 -0.00680 0.00067 0.00011 0.00079 -2.45189 D42 1.67054 -0.00179 0.00086 0.00010 0.00096 1.67149 D43 -1.46967 0.00168 -0.00061 0.00024 -0.00038 -1.47005 D44 2.27902 -0.00695 -0.00046 0.00010 -0.00035 2.27867 D45 0.11905 -0.00194 -0.00027 0.00009 -0.00018 0.11886 D46 2.66526 0.00856 -0.00025 0.00010 -0.00016 2.66510 D47 0.13077 -0.00007 -0.00010 -0.00004 -0.00013 0.13063 D48 -2.02921 0.00494 0.00009 -0.00005 0.00004 -2.02917 D49 -0.15720 -0.00042 0.00023 0.00006 0.00028 -0.15691 D50 2.13883 0.00427 -0.00015 -0.00008 -0.00023 2.13860 D51 -1.96070 -0.00102 -0.00023 -0.00022 -0.00044 -1.96115 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-4.130609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441970 1.488712 0.075563 2 6 0 -0.934654 0.129088 -0.178767 3 6 0 -0.090288 -0.911866 -0.202300 4 6 0 1.342857 -0.711494 0.046046 5 1 0 0.142611 1.879953 -0.789070 6 1 0 -1.250818 2.201883 0.344913 7 1 0 -2.014958 0.006153 -0.344265 8 1 0 -0.435588 -1.939077 -0.388372 9 1 0 1.838331 -0.157465 -0.783110 10 1 0 1.888557 -1.654144 0.263535 11 6 0 0.636664 1.477104 1.389490 12 1 0 1.225765 2.415518 1.281156 13 1 0 -0.007336 1.545949 2.295031 14 6 0 1.509872 0.270551 1.430744 15 1 0 1.257408 -0.395168 2.285897 16 1 0 2.589714 0.535803 1.468016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468332 0.000000 3 C 2.442061 1.340557 0.000000 4 C 2.833264 2.438068 1.468239 0.000000 5 H 1.114626 2.144411 2.862305 2.975501 0.000000 6 H 1.111484 2.161175 3.367745 3.912063 1.825157 7 H 2.201937 1.099800 2.137117 3.455760 2.892072 8 H 3.459048 2.137828 1.099553 2.204210 3.883280 9 H 2.940576 2.852505 2.150821 1.113527 2.650768 10 H 3.917171 3.368392 2.164210 1.110711 4.079969 11 C 1.699997 2.597233 2.961323 2.663365 2.269911 12 H 2.256937 3.467932 3.873516 3.364137 2.397058 13 H 2.262349 2.997848 3.504911 3.460782 3.105756 14 C 2.670228 2.930230 2.573995 1.705783 3.063846 15 H 3.364887 3.339842 2.876523 2.263691 3.984265 16 H 3.469592 3.911327 3.473918 2.265481 3.590193 6 7 8 9 10 6 H 0.000000 7 H 2.424893 0.000000 8 H 4.283673 2.506048 0.000000 9 H 4.047443 3.881648 2.915590 0.000000 10 H 4.973051 4.285258 2.430600 1.827029 0.000000 11 C 2.275748 3.492950 3.997601 2.972542 3.555239 12 H 2.656248 4.353082 4.950749 3.355097 4.246999 13 H 2.404050 3.656146 4.419215 3.972790 4.238158 14 C 3.539842 3.955375 3.460701 2.278647 2.282593 15 H 4.099181 4.217486 3.521591 3.132535 2.464410 16 H 4.334382 4.976735 4.327084 2.472401 2.595817 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.113320 1.817865 0.000000 14 C 1.489955 2.168866 2.162303 0.000000 15 H 2.166627 2.985040 2.316808 1.112747 0.000000 16 H 2.169474 2.329936 2.906720 1.112568 1.819526 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 -0.023412 1.431461 0.352555 2 6 0 1.193416 0.833423 -0.211076 3 6 0 1.378742 -0.494026 -0.186076 4 6 0 0.355825 -1.376063 0.389578 5 1 0 -0.030718 1.371035 1.465518 6 1 0 -0.184792 2.481283 0.025099 7 1 0 1.934594 1.516436 -0.651198 8 1 0 2.280205 -0.965210 -0.603650 9 1 0 0.277490 -1.261596 1.494433 10 1 0 0.492088 -2.444597 0.118754 11 6 0 -1.388838 0.559233 -0.162052 12 1 0 -2.185295 0.821078 0.570403 13 1 0 -1.646882 0.984123 -1.158226 14 6 0 -1.160694 -0.911195 -0.237930 15 1 0 -1.159983 -1.277180 -1.288767 16 1 0 -1.906935 -1.482365 0.357634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646703 4.3336979 2.5342859 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 143.6952754159 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\jhootonPreOpt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000005 -0.000752 Ang= -0.09 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) = 0.190932956131E-01 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 1.0009 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 0.043609642 -0.000421007 0.053130865 2 6 -0.000008532 -0.000031260 -0.000008486 3 6 -0.000008276 0.000013972 0.000001630 4 6 0.006908754 0.040518998 0.057079474 5 1 -0.000001251 -0.000022006 -0.000016454 6 1 -0.000001911 -0.000007581 0.000006740 7 1 0.000002251 -0.000002663 0.000013050 8 1 0.000000563 -0.000001880 -0.000004587 9 1 0.000004291 0.000035290 0.000053455 10 1 -0.000013051 -0.000003236 0.000013491 11 6 -0.043574529 0.000499804 -0.053097553 12 1 -0.000005843 -0.000016127 -0.000004746 13 1 -0.000025615 -0.000004013 -0.000009872 14 6 -0.006868375 -0.040585990 -0.057210042 15 1 -0.000015517 0.000024067 0.000060018 16 1 -0.000002602 0.000003632 -0.000006985 ------------------------------------------------------------------- Cartesian Forces: Max 0.057210042 RMS 0.020082222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034817592 RMS 0.006571338 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -5.42D-07 DEPred=-4.13D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.72D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00844 0.01408 0.01530 0.02189 0.02265 Eigenvalues --- 0.03011 0.03516 0.03657 0.04457 0.04941 Eigenvalues --- 0.05427 0.05778 0.05951 0.06782 0.07272 Eigenvalues --- 0.07898 0.09276 0.09404 0.09689 0.10277 Eigenvalues --- 0.12468 0.13321 0.14585 0.16028 0.16388 Eigenvalues --- 0.17607 0.26031 0.27553 0.30197 0.31506 Eigenvalues --- 0.32822 0.33111 0.33726 0.34047 0.34590 Eigenvalues --- 0.35556 0.48250 0.52265 0.53783 0.75717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.44776657D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64529 -0.73310 0.05848 0.05935 -0.03002 Iteration 1 RMS(Cart)= 0.00023817 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77475 -0.00207 0.00004 0.00003 0.00007 2.77482 R2 2.10634 0.00490 -0.00010 0.00005 -0.00005 2.10629 R3 2.10040 0.00000 -0.00002 0.00001 -0.00001 2.10039 R4 3.21253 -0.03093 0.00000 0.00000 0.00000 3.21253 R5 4.27522 -0.01484 -0.00032 -0.00011 -0.00041 4.27481 R6 2.53329 -0.00406 -0.00001 -0.00003 -0.00003 2.53325 R7 2.07832 0.00000 0.00001 -0.00003 -0.00002 2.07830 R8 2.77457 -0.00202 0.00001 0.00000 0.00002 2.77459 R9 2.07785 0.00000 0.00001 0.00000 0.00001 2.07787 R10 2.10426 0.00469 -0.00002 -0.00002 -0.00005 2.10422 R11 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 R12 3.22346 -0.03482 0.00000 0.00000 0.00000 3.22346 R13 4.27776 -0.01585 0.00031 0.00020 0.00053 4.27828 R14 4.28951 -0.01165 0.00018 -0.00017 0.00002 4.28953 R15 4.52978 -0.00696 0.00051 -0.00015 0.00037 4.53016 R16 4.30602 -0.01467 -0.00016 -0.00020 -0.00034 4.30568 R17 2.10380 0.00355 -0.00002 -0.00005 -0.00007 2.10372 R18 2.10387 0.00523 0.00008 -0.00002 0.00005 2.10392 R19 2.81561 0.00406 0.00009 -0.00001 0.00007 2.81568 R20 2.10279 0.00542 0.00008 -0.00002 0.00006 2.10285 R21 2.10245 0.00000 -0.00005 0.00002 -0.00003 2.10242 A1 1.94619 -0.00295 -0.00013 -0.00003 -0.00015 1.94603 A2 1.97352 0.00024 -0.00008 0.00006 -0.00002 1.97350 A3 1.83156 -0.00392 -0.00004 0.00001 -0.00002 1.83153 A4 1.92242 -0.00144 0.00021 0.00002 0.00023 1.92265 A5 2.28019 0.01043 0.00024 -0.00008 0.00015 2.28034 A6 1.45638 -0.00236 -0.00024 0.00007 -0.00017 1.45621 A7 2.10681 -0.00157 0.00001 -0.00004 -0.00003 2.10678 A8 2.04785 0.00079 -0.00004 0.00005 0.00001 2.04786 A9 2.12852 0.00078 0.00004 -0.00001 0.00003 2.12855 A10 2.10118 -0.00154 0.00011 -0.00005 0.00005 2.10124 A11 2.13009 0.00076 0.00000 0.00001 0.00001 2.13010 A12 2.05177 0.00076 -0.00010 0.00005 -0.00006 2.05172 A13 1.95657 -0.00151 0.00012 0.00010 0.00023 1.95680 A14 1.97889 -0.00074 -0.00014 0.00002 -0.00012 1.97877 A15 1.72095 -0.00478 -0.00015 -0.00006 -0.00021 1.72074 A16 1.92779 -0.00193 0.00016 0.00003 0.00019 1.92798 A17 2.32410 0.01092 -0.00010 -0.00013 -0.00024 2.32385 A18 1.51416 -0.00235 0.00003 0.00003 0.00007 1.51423 A19 0.80565 -0.00954 -0.00009 0.00007 -0.00001 0.80564 A20 1.20838 -0.00765 -0.00014 0.00007 -0.00006 1.20832 A21 0.80359 -0.01017 0.00007 0.00007 0.00014 0.80373 A22 2.27020 0.00749 -0.00029 0.00002 -0.00027 2.26992 A23 1.87324 -0.00060 0.00012 -0.00008 0.00005 1.87328 A24 1.91040 -0.00149 0.00000 0.00007 0.00007 1.91047 A25 1.95538 -0.00286 0.00013 -0.00008 0.00005 1.95543 A26 1.94611 -0.00383 -0.00004 0.00004 0.00000 1.94611 A27 0.81153 -0.00813 0.00015 0.00003 0.00019 0.81172 A28 1.78205 -0.00059 0.00000 -0.00012 -0.00013 1.78192 A29 2.30095 0.00911 0.00022 0.00021 0.00042 2.30137 A30 1.50818 -0.00278 -0.00007 0.00000 -0.00007 1.50811 A31 1.95280 -0.00406 -0.00027 -0.00003 -0.00029 1.95251 A32 1.95701 -0.00147 -0.00002 -0.00002 -0.00003 1.95698 A33 1.91463 -0.00062 0.00018 -0.00004 0.00014 1.91477 A34 0.81568 -0.00959 -0.00012 -0.00011 -0.00022 0.81546 D1 1.24152 0.00479 -0.00008 -0.00028 -0.00036 1.24116 D2 -1.90272 0.00445 -0.00003 -0.00026 -0.00030 -1.90302 D3 -2.86402 0.00071 0.00004 -0.00024 -0.00020 -2.86421 D4 0.27492 0.00037 0.00009 -0.00022 -0.00013 0.27479 D5 -1.30798 -0.00352 -0.00027 -0.00014 -0.00040 -1.30838 D6 1.83095 -0.00387 -0.00022 -0.00012 -0.00034 1.83061 D7 -2.08300 -0.00027 0.00003 0.00008 0.00011 -2.08289 D8 -2.39424 -0.00247 0.00002 0.00009 0.00012 -2.39412 D9 1.99424 0.00271 0.00007 0.00001 0.00008 1.99432 D10 1.68300 0.00052 0.00007 0.00002 0.00009 1.68309 D11 0.26815 0.00210 0.00009 -0.00006 0.00003 0.26817 D12 -0.04309 -0.00009 0.00009 -0.00005 0.00004 -0.04306 D13 1.82086 0.00146 -0.00004 0.00000 -0.00005 1.82081 D14 -0.56707 -0.00064 -0.00007 0.00014 0.00007 -0.56700 D15 -2.50428 0.00119 -0.00019 0.00008 -0.00011 -2.50439 D16 0.01566 0.00043 0.00044 0.00008 0.00052 0.01618 D17 3.13917 -0.00022 0.00040 0.00007 0.00047 3.13964 D18 -3.12315 0.00079 0.00039 0.00007 0.00046 -3.12270 D19 0.00036 0.00014 0.00035 0.00006 0.00041 0.00076 D20 -1.20837 -0.00522 -0.00025 0.00015 -0.00010 -1.20847 D21 2.87727 -0.00075 -0.00046 0.00001 -0.00045 2.87682 D22 1.30344 0.00402 -0.00041 -0.00001 -0.00042 1.30301 D23 1.95051 -0.00460 -0.00021 0.00016 -0.00005 1.95046 D24 -0.24703 -0.00013 -0.00042 0.00002 -0.00040 -0.24744 D25 -1.82087 0.00464 -0.00037 0.00000 -0.00037 -1.82124 D26 2.05498 0.00131 -0.00004 -0.00001 -0.00005 2.05492 D27 -2.00307 -0.00239 0.00001 0.00011 0.00012 -2.00295 D28 -0.16206 -0.00096 0.00017 0.00011 0.00028 -0.16179 D29 -1.96366 -0.00237 -0.00023 -0.00014 -0.00037 -1.96403 D30 0.33274 -0.00032 -0.00032 -0.00018 -0.00051 0.33224 D31 2.34435 -0.00128 -0.00009 -0.00016 -0.00025 2.34410 D32 -0.56313 0.00060 0.00015 0.00010 0.00025 -0.56288 D33 1.87760 0.00312 -0.00015 0.00007 -0.00008 1.87752 D34 -2.02420 -0.00353 -0.00002 -0.00011 -0.00013 -2.02433 D35 0.32717 -0.00085 -0.00024 -0.00010 -0.00034 0.32683 D36 2.30643 -0.00144 0.00001 -0.00009 -0.00008 2.30635 D37 0.26462 0.00092 -0.00012 -0.00002 -0.00014 0.26448 D38 1.95577 0.00454 0.00000 0.00007 0.00007 1.95584 D39 -2.15394 -0.00288 0.00014 0.00005 0.00019 -2.15374 D40 0.08258 0.00182 0.00039 0.00012 0.00051 0.08309 D41 -2.45189 -0.00682 0.00033 -0.00003 0.00031 -2.45158 D42 1.67149 -0.00181 0.00031 0.00006 0.00037 1.67187 D43 -1.47005 0.00171 0.00009 0.00016 0.00026 -1.46980 D44 2.27867 -0.00693 0.00004 0.00001 0.00006 2.27872 D45 0.11886 -0.00193 0.00001 0.00010 0.00012 0.11898 D46 2.66510 0.00858 0.00003 0.00010 0.00012 2.66522 D47 0.13063 -0.00006 -0.00003 -0.00005 -0.00008 0.13056 D48 -2.02917 0.00494 -0.00005 0.00004 -0.00001 -2.02918 D49 -0.15691 -0.00042 0.00010 0.00003 0.00013 -0.15679 D50 2.13860 0.00428 -0.00003 0.00003 -0.00001 2.13860 D51 -1.96115 -0.00101 -0.00011 -0.00005 -0.00016 -1.96130 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.867174D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4683 -DE/DX = -0.0021 ! ! R2 R(1,5) 1.1146 -DE/DX = 0.0049 ! ! R3 R(1,6) 1.1115 -DE/DX = 0.0 ! ! R4 R(1,11) 1.7 -DE/DX = -0.0309 ! ! R5 R(1,13) 2.2623 -DE/DX = -0.0148 ! ! R6 R(2,3) 1.3406 -DE/DX = -0.0041 ! ! R7 R(2,7) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4682 -DE/DX = -0.002 ! ! R9 R(3,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1135 -DE/DX = 0.0047 ! ! R11 R(4,10) 1.1107 -DE/DX = 0.0 ! ! R12 R(4,14) 1.7058 -DE/DX = -0.0348 ! ! R13 R(4,15) 2.2637 -DE/DX = -0.0158 ! ! R14 R(5,11) 2.2699 -DE/DX = -0.0116 ! ! R15 R(5,12) 2.3971 -DE/DX = -0.007 ! ! R16 R(9,14) 2.2786 -DE/DX = -0.0147 ! ! R17 R(11,12) 1.1133 -DE/DX = 0.0035 ! ! R18 R(11,13) 1.1133 -DE/DX = 0.0052 ! ! R19 R(11,14) 1.49 -DE/DX = 0.0041 ! ! R20 R(14,15) 1.1127 -DE/DX = 0.0054 ! ! R21 R(14,16) 1.1126 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.5083 -DE/DX = -0.003 ! ! A2 A(2,1,6) 113.0746 -DE/DX = 0.0002 ! ! A3 A(2,1,13) 104.9405 -DE/DX = -0.0039 ! ! A4 A(5,1,6) 110.1467 -DE/DX = -0.0014 ! ! A5 A(5,1,13) 130.6453 -DE/DX = 0.0104 ! ! A6 A(6,1,13) 83.4444 -DE/DX = -0.0024 ! ! A7 A(1,2,3) 120.7115 -DE/DX = -0.0016 ! ! A8 A(1,2,7) 117.3329 -DE/DX = 0.0008 ! ! A9 A(3,2,7) 121.9553 -DE/DX = 0.0008 ! ! A10 A(2,3,4) 120.3889 -DE/DX = -0.0015 ! ! A11 A(2,3,8) 122.0454 -DE/DX = 0.0008 ! ! A12 A(4,3,8) 117.558 -DE/DX = 0.0008 ! ! A13 A(3,4,9) 112.1031 -DE/DX = -0.0015 ! ! A14 A(3,4,10) 113.3822 -DE/DX = -0.0007 ! ! A15 A(3,4,15) 98.6031 -DE/DX = -0.0048 ! ! A16 A(9,4,10) 110.4539 -DE/DX = -0.0019 ! ! A17 A(9,4,15) 133.1609 -DE/DX = 0.0109 ! ! A18 A(10,4,15) 86.7549 -DE/DX = -0.0023 ! ! A19 A(1,5,11) 46.1606 -DE/DX = -0.0095 ! ! A20 A(1,5,12) 69.235 -DE/DX = -0.0076 ! ! A21 A(4,9,14) 46.0421 -DE/DX = -0.0102 ! ! A22 A(5,11,13) 130.0728 -DE/DX = 0.0075 ! ! A23 A(5,11,14) 107.3285 -DE/DX = -0.0006 ! ! A24 A(12,11,13) 109.458 -DE/DX = -0.0015 ! ! A25 A(12,11,14) 112.0348 -DE/DX = -0.0029 ! ! A26 A(13,11,14) 111.5038 -DE/DX = -0.0038 ! ! A27 A(1,13,11) 46.4973 -DE/DX = -0.0081 ! ! A28 A(9,14,11) 102.104 -DE/DX = -0.0006 ! ! A29 A(9,14,15) 131.8345 -DE/DX = 0.0091 ! ! A30 A(9,14,16) 86.4123 -DE/DX = -0.0028 ! ! A31 A(11,14,15) 111.8873 -DE/DX = -0.0041 ! ! A32 A(11,14,16) 112.1285 -DE/DX = -0.0015 ! ! A33 A(15,14,16) 109.7003 -DE/DX = -0.0006 ! ! A34 A(4,15,14) 46.7349 -DE/DX = -0.0096 ! ! D1 D(5,1,2,3) 71.1341 -DE/DX = 0.0048 ! ! D2 D(5,1,2,7) -109.0181 -DE/DX = 0.0044 ! ! D3 D(6,1,2,3) -164.0961 -DE/DX = 0.0007 ! ! D4 D(6,1,2,7) 15.7517 -DE/DX = 0.0004 ! ! D5 D(13,1,2,3) -74.9419 -DE/DX = -0.0035 ! ! D6 D(13,1,2,7) 104.9059 -DE/DX = -0.0039 ! ! D7 D(2,1,5,11) -119.347 -DE/DX = -0.0003 ! ! D8 D(2,1,5,12) -137.1797 -DE/DX = -0.0025 ! ! D9 D(6,1,5,11) 114.2617 -DE/DX = 0.0027 ! ! D10 D(6,1,5,12) 96.429 -DE/DX = 0.0005 ! ! D11 D(13,1,5,11) 15.3636 -DE/DX = 0.0021 ! ! D12 D(13,1,5,12) -2.469 -DE/DX = -0.0001 ! ! D13 D(2,1,13,11) 104.3275 -DE/DX = 0.0015 ! ! D14 D(5,1,13,11) -32.4907 -DE/DX = -0.0006 ! ! D15 D(6,1,13,11) -143.4844 -DE/DX = 0.0012 ! ! D16 D(1,2,3,4) 0.8971 -DE/DX = 0.0004 ! ! D17 D(1,2,3,8) 179.861 -DE/DX = -0.0002 ! ! D18 D(7,2,3,4) -178.9436 -DE/DX = 0.0008 ! ! D19 D(7,2,3,8) 0.0204 -DE/DX = 0.0001 ! ! D20 D(2,3,4,9) -69.2345 -DE/DX = -0.0052 ! ! D21 D(2,3,4,10) 164.8556 -DE/DX = -0.0007 ! ! D22 D(2,3,4,15) 74.6814 -DE/DX = 0.004 ! ! D23 D(8,3,4,9) 111.7561 -DE/DX = -0.0046 ! ! D24 D(8,3,4,10) -14.1539 -DE/DX = -0.0001 ! ! D25 D(8,3,4,15) -104.3281 -DE/DX = 0.0046 ! ! D26 D(3,4,9,14) 117.7415 -DE/DX = 0.0013 ! ! D27 D(10,4,9,14) -114.7677 -DE/DX = -0.0024 ! ! D28 D(15,4,9,14) -9.2856 -DE/DX = -0.001 ! ! D29 D(3,4,15,14) -112.5095 -DE/DX = -0.0024 ! ! D30 D(9,4,15,14) 19.0647 -DE/DX = -0.0003 ! ! D31 D(10,4,15,14) 134.3214 -DE/DX = -0.0013 ! ! D32 D(1,5,11,13) -32.2648 -DE/DX = 0.0006 ! ! D33 D(1,5,11,14) 107.5785 -DE/DX = 0.0031 ! ! D34 D(4,9,14,11) -115.9778 -DE/DX = -0.0035 ! ! D35 D(4,9,14,15) 18.7453 -DE/DX = -0.0009 ! ! D36 D(4,9,14,16) 132.1485 -DE/DX = -0.0014 ! ! D37 D(5,11,13,1) 15.1615 -DE/DX = 0.0009 ! ! D38 D(12,11,13,1) 112.0573 -DE/DX = 0.0045 ! ! D39 D(14,11,13,1) -123.4114 -DE/DX = -0.0029 ! ! D40 D(5,11,14,9) 4.7313 -DE/DX = 0.0018 ! ! D41 D(5,11,14,15) -140.4829 -DE/DX = -0.0068 ! ! D42 D(5,11,14,16) 95.7695 -DE/DX = -0.0018 ! ! D43 D(12,11,14,9) -84.2278 -DE/DX = 0.0017 ! ! D44 D(12,11,14,15) 130.558 -DE/DX = -0.0069 ! ! D45 D(12,11,14,16) 6.8103 -DE/DX = -0.0019 ! ! D46 D(13,11,14,9) 152.699 -DE/DX = 0.0086 ! ! D47 D(13,11,14,15) 7.4848 -DE/DX = -0.0001 ! ! D48 D(13,11,14,16) -116.2629 -DE/DX = 0.0049 ! ! D49 D(9,14,15,4) -8.9905 -DE/DX = -0.0004 ! ! D50 D(11,14,15,4) 122.5329 -DE/DX = 0.0043 ! ! D51 D(16,14,15,4) -112.3653 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441970 1.488712 0.075563 2 6 0 -0.934654 0.129088 -0.178767 3 6 0 -0.090288 -0.911866 -0.202300 4 6 0 1.342857 -0.711494 0.046046 5 1 0 0.142611 1.879953 -0.789070 6 1 0 -1.250818 2.201883 0.344913 7 1 0 -2.014958 0.006153 -0.344265 8 1 0 -0.435588 -1.939077 -0.388372 9 1 0 1.838331 -0.157465 -0.783110 10 1 0 1.888557 -1.654144 0.263535 11 6 0 0.636664 1.477104 1.389490 12 1 0 1.225765 2.415518 1.281156 13 1 0 -0.007336 1.545949 2.295031 14 6 0 1.509872 0.270551 1.430744 15 1 0 1.257408 -0.395168 2.285897 16 1 0 2.589714 0.535803 1.468016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468332 0.000000 3 C 2.442061 1.340557 0.000000 4 C 2.833264 2.438068 1.468239 0.000000 5 H 1.114626 2.144411 2.862305 2.975501 0.000000 6 H 1.111484 2.161175 3.367745 3.912063 1.825157 7 H 2.201937 1.099800 2.137117 3.455760 2.892072 8 H 3.459048 2.137828 1.099553 2.204210 3.883280 9 H 2.940576 2.852505 2.150821 1.113527 2.650768 10 H 3.917171 3.368392 2.164210 1.110711 4.079969 11 C 1.699997 2.597233 2.961323 2.663365 2.269911 12 H 2.256937 3.467932 3.873516 3.364137 2.397058 13 H 2.262349 2.997848 3.504911 3.460782 3.105756 14 C 2.670228 2.930230 2.573995 1.705783 3.063846 15 H 3.364887 3.339842 2.876523 2.263691 3.984265 16 H 3.469592 3.911327 3.473918 2.265481 3.590193 6 7 8 9 10 6 H 0.000000 7 H 2.424893 0.000000 8 H 4.283673 2.506048 0.000000 9 H 4.047443 3.881648 2.915590 0.000000 10 H 4.973051 4.285258 2.430600 1.827029 0.000000 11 C 2.275748 3.492950 3.997601 2.972542 3.555239 12 H 2.656248 4.353082 4.950749 3.355097 4.246999 13 H 2.404050 3.656146 4.419215 3.972790 4.238158 14 C 3.539842 3.955375 3.460701 2.278647 2.282593 15 H 4.099181 4.217486 3.521591 3.132535 2.464410 16 H 4.334382 4.976735 4.327084 2.472401 2.595817 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.113320 1.817865 0.000000 14 C 1.489955 2.168866 2.162303 0.000000 15 H 2.166627 2.985040 2.316808 1.112747 0.000000 16 H 2.169474 2.329936 2.906720 1.112568 1.819526 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 -0.023412 1.431461 0.352555 2 6 0 1.193416 0.833423 -0.211076 3 6 0 1.378742 -0.494026 -0.186076 4 6 0 0.355825 -1.376063 0.389578 5 1 0 -0.030718 1.371035 1.465518 6 1 0 -0.184792 2.481283 0.025099 7 1 0 1.934594 1.516436 -0.651198 8 1 0 2.280205 -0.965210 -0.603650 9 1 0 0.277490 -1.261596 1.494433 10 1 0 0.492088 -2.444597 0.118754 11 6 0 -1.388838 0.559233 -0.162052 12 1 0 -2.185295 0.821078 0.570403 13 1 0 -1.646882 0.984123 -1.158226 14 6 0 -1.160694 -0.911195 -0.237930 15 1 0 -1.159983 -1.277180 -1.288767 16 1 0 -1.906935 -1.482365 0.357634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646703 4.3336979 2.5342859 ********************************************************************** 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 -- -1.38452 -1.15556 -1.11704 -0.89095 -0.82543 Alpha occ. eigenvalues -- -0.66316 -0.61567 -0.58876 -0.51436 -0.50039 Alpha occ. eigenvalues -- -0.49337 -0.48847 -0.46743 -0.42813 -0.41351 Alpha occ. eigenvalues -- -0.39323 -0.35034 Alpha virt. eigenvalues -- 0.04617 0.11124 0.14371 0.14761 0.15796 Alpha virt. eigenvalues -- 0.16114 0.16396 0.16956 0.17466 0.17723 Alpha virt. eigenvalues -- 0.18015 0.18569 0.18616 0.19264 0.19551 Alpha virt. eigenvalues -- 0.21318 0.22241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909489 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914872 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 0.877835 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908440 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914255 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.157120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921840 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 0.918432 0.000000 0.000000 0.000000 14 C 0.000000 4.158188 0.000000 0.000000 15 H 0.000000 0.000000 0.917533 0.000000 16 H 0.000000 0.000000 0.000000 0.920545 Mulliken charges: 1 1 C -0.137403 2 C -0.164060 3 C -0.163888 4 C -0.138517 5 H 0.090511 6 H 0.085128 7 H 0.122165 8 H 0.122417 9 H 0.091560 10 H 0.085745 11 C -0.157120 12 H 0.078160 13 H 0.081568 14 C -0.158188 15 H 0.082467 16 H 0.079455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038237 2 C -0.041896 3 C -0.041471 4 C 0.038788 11 C 0.002608 14 C 0.003734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2484 Y= -0.0261 Z= 0.0878 Tot= 0.2648 N-N= 1.436952754159D+02 E-N=-2.432540961162D+02 KE=-2.151765138418D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|JRH111|31-Oct-2013| 0||# opt=modredundant am1 geom=connectivity||jhootonPreOpt_AM1||0,1|C, -0.4419695199,1.4887120173,0.0755626671|C,-0.9346540405,0.1290876917,- 0.1787670307|C,-0.0902875105,-0.9118660569,-0.2022998255|C,1.342856748 9,-0.7114944662,0.0460459937|H,0.142610573,1.8799527762,-0.7890695514| H,-1.250817776,2.2018825977,0.3449132763|H,-2.0149579473,0.0061532306, -0.3442651996|H,-0.4355877642,-1.9390771014,-0.3883719635|H,1.83833059 89,-0.1574649348,-0.7831100265|H,1.8885569019,-1.6541439533,0.26353458 33|C,0.636664139,1.4771044513,1.3894896661|H,1.2257653094,2.4155184672 ,1.2811557567|H,-0.0073362527,1.5459493893,2.295031258|C,1.5098716817, 0.2705506533,1.4307444316|H,1.2574079874,-0.3951683873,2.2858967246|H, 2.5897140407,0.5358030452,1.4680157996||Version=EM64W-G09RevD.01|State =1-A|HF=0.0190933|RMSD=6.507e-009|RMSF=2.008e-002|Dipole=0.0752136,0.0 637123,0.0336677|PG=C01 [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 16:49:19 2013.