Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5844. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \DielsAlderProductTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66847 1.29142 -0.1571 C 0.66938 1.29091 -0.15721 H -1.26166 2.16031 -0.47254 H 1.2632 2.15967 -0.47184 C -0.61375 -1.49088 -0.27119 H -1.13065 -2.03792 0.48261 H -1.11653 -1.4207 -1.20892 C 0.61285 -1.49113 -0.27169 H 1.12985 -2.03891 0.48148 H 1.11523 -1.42045 -1.20961 C -1.55541 0.37974 0.40262 H -1.4491 0.10298 1.42266 H -2.46922 0.12119 -0.06887 C 1.55556 0.37867 0.40296 H 2.46939 0.11958 -0.06815 H 1.44851 0.10184 1.42288 Add virtual bond connecting atoms C11 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.43D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H10 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3896 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3897 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0652 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0663 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.2266 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(7,13) 2.3467 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0652 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0663 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.347 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0622 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0603 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0603 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0622 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 129.6455 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 106.8559 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.709 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 129.6349 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 106.8533 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2968 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.0422 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.6998 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 118.1098 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.6623 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 115.3614 calculate D2E/DX2 analytically ! ! A13 A(5,7,13) 83.5585 calculate D2E/DX2 analytically ! ! A14 A(5,8,9) 119.0241 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 118.1297 calculate D2E/DX2 analytically ! ! A16 A(5,8,14) 115.3541 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 115.2992 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 90.7025 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 90.66 calculate D2E/DX2 analytically ! ! A20 A(8,10,15) 83.5429 calculate D2E/DX2 analytically ! ! A21 A(1,11,5) 99.2806 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 119.5923 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 122.0693 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 91.7039 calculate D2E/DX2 analytically ! ! A25 A(5,11,13) 91.4527 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 116.7272 calculate D2E/DX2 analytically ! ! A27 A(7,13,11) 83.0772 calculate D2E/DX2 analytically ! ! A28 A(2,14,8) 99.2674 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 122.0668 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 119.5929 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 91.4542 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 91.7054 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 116.7319 calculate D2E/DX2 analytically ! ! A34 A(10,15,14) 83.0591 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0588 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 168.3947 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -168.3658 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0298 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -45.6441 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 51.6781 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -143.2696 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 144.5172 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -118.1606 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 46.8917 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 45.6959 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 143.3139 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -51.6204 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -144.5427 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -46.9247 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 118.141 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,13) 74.6286 calculate D2E/DX2 analytically ! ! D18 D(8,5,7,13) -135.9183 calculate D2E/DX2 analytically ! ! D19 D(11,5,7,13) -16.4585 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 0.0343 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 148.3349 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,14) -106.1326 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -148.2575 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) 0.0431 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,14) 105.5756 calculate D2E/DX2 analytically ! ! D26 D(11,5,8,9) 106.2148 calculate D2E/DX2 analytically ! ! D27 D(11,5,8,10) -105.4845 calculate D2E/DX2 analytically ! ! D28 D(11,5,8,14) 0.0479 calculate D2E/DX2 analytically ! ! D29 D(6,5,11,1) 160.4077 calculate D2E/DX2 analytically ! ! D30 D(6,5,11,12) 40.0459 calculate D2E/DX2 analytically ! ! D31 D(6,5,11,13) -76.7517 calculate D2E/DX2 analytically ! ! D32 D(7,5,11,1) -84.2827 calculate D2E/DX2 analytically ! ! D33 D(7,5,11,12) 155.3556 calculate D2E/DX2 analytically ! ! D34 D(7,5,11,13) 38.5579 calculate D2E/DX2 analytically ! ! D35 D(8,5,11,1) 37.5155 calculate D2E/DX2 analytically ! ! D36 D(8,5,11,12) -82.8462 calculate D2E/DX2 analytically ! ! D37 D(8,5,11,13) 160.3561 calculate D2E/DX2 analytically ! ! D38 D(5,7,13,11) 36.3096 calculate D2E/DX2 analytically ! ! D39 D(5,8,10,15) 135.9362 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,15) -74.6089 calculate D2E/DX2 analytically ! ! D41 D(14,8,10,15) 16.4802 calculate D2E/DX2 analytically ! ! D42 D(5,8,14,2) -37.6029 calculate D2E/DX2 analytically ! ! D43 D(5,8,14,15) -160.4395 calculate D2E/DX2 analytically ! ! D44 D(5,8,14,16) 82.758 calculate D2E/DX2 analytically ! ! D45 D(9,8,14,2) -160.4733 calculate D2E/DX2 analytically ! ! D46 D(9,8,14,15) 76.6901 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,16) -40.1124 calculate D2E/DX2 analytically ! ! D48 D(10,8,14,2) 84.2147 calculate D2E/DX2 analytically ! ! D49 D(10,8,14,15) -38.6219 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,16) -155.4244 calculate D2E/DX2 analytically ! ! D51 D(8,10,15,14) -36.3657 calculate D2E/DX2 analytically ! ! D52 D(1,11,13,7) 85.3272 calculate D2E/DX2 analytically ! ! D53 D(5,11,13,7) -16.5761 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,7) -109.2168 calculate D2E/DX2 analytically ! ! D55 D(2,14,15,10) -85.2896 calculate D2E/DX2 analytically ! ! D56 D(8,14,15,10) 16.5985 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,10) 109.2419 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668468 1.291419 -0.157104 2 6 0 0.669379 1.290910 -0.157211 3 1 0 -1.261660 2.160314 -0.472538 4 1 0 1.263196 2.159666 -0.471845 5 6 0 -0.613746 -1.490881 -0.271191 6 1 0 -1.130655 -2.037917 0.482608 7 1 0 -1.116526 -1.420698 -1.208917 8 6 0 0.612850 -1.491127 -0.271691 9 1 0 1.129849 -2.038906 0.481476 10 1 0 1.115225 -1.420452 -1.209608 11 6 0 -1.555415 0.379743 0.402623 12 1 0 -1.449101 0.102983 1.422660 13 1 0 -2.469215 0.121189 -0.068875 14 6 0 1.555564 0.378669 0.402960 15 1 0 2.469394 0.119578 -0.068153 16 1 0 1.448508 0.101838 1.422881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337846 0.000000 3 H 1.098342 2.141076 0.000000 4 H 2.141084 1.098340 2.524857 0.000000 5 C 2.785175 3.065577 3.713699 4.109704 0.000000 6 H 3.421596 3.838043 4.307506 4.925566 1.065202 7 H 2.943238 3.412969 3.658821 4.361807 1.066323 8 C 3.065529 2.784965 4.109398 3.713664 1.226596 9 H 3.838332 3.421641 4.925739 4.307506 1.976604 10 H 3.412268 2.942414 4.360590 3.658338 1.968484 11 C 1.389648 2.468470 2.005649 3.446358 2.200000 12 H 2.125423 2.897433 2.803483 3.895593 2.471305 13 H 2.149399 3.350645 2.403990 4.271846 2.466266 14 C 2.468421 1.389712 3.446376 2.005670 2.942041 15 H 3.350716 2.149420 4.271873 2.404129 3.484330 16 H 2.897075 2.125471 3.895504 2.803388 3.107978 6 7 8 9 10 6 H 0.000000 7 H 1.800670 0.000000 8 C 1.976804 1.968272 0.000000 9 H 2.260504 2.878508 1.065181 0.000000 10 H 2.879034 2.231752 1.066332 1.800684 0.000000 11 C 2.455992 2.455865 2.942147 3.614792 3.601710 12 H 2.359779 3.058988 3.108641 3.482024 3.978122 13 H 2.599541 2.346674 3.484225 4.233457 4.065236 14 C 3.614139 3.602213 2.200000 2.456027 2.455832 15 H 4.233022 4.066032 2.466283 2.599140 2.346995 16 H 3.480624 3.977924 2.471322 2.360206 3.059157 11 12 13 14 15 11 C 0.000000 12 H 1.062250 0.000000 13 H 1.060279 1.807108 0.000000 14 C 3.110979 3.184933 4.060514 0.000000 15 H 4.060592 4.192541 4.938610 1.060265 0.000000 16 H 3.184605 2.897609 4.192167 1.062232 1.807126 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 1.277901 0.668863 -0.242664 2 6 0 1.277789 -0.668984 -0.242794 3 1 0 2.123701 1.262326 -0.615193 4 1 0 2.123860 -1.262531 -0.614566 5 6 0 -1.505807 0.613300 -0.171355 6 1 0 -2.001625 1.130026 0.617197 7 1 0 -1.498332 1.116122 -1.111651 8 6 0 -1.505717 -0.613296 -0.171889 9 1 0 -2.002007 -1.130477 0.616038 10 1 0 -1.497460 -1.115629 -1.112452 11 6 0 0.405226 1.555521 0.376526 12 1 0 0.196988 1.449100 1.412715 13 1 0 0.115594 2.469254 -0.076682 14 6 0 0.405113 -1.555458 0.376803 15 1 0 0.115521 -2.469356 -0.076064 16 1 0 0.196733 -1.448509 1.412889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3484857 3.8036616 2.2769482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0703081767 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) = 0.200463936574 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.73D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.70D-03 Max=4.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.70D-04 Max=6.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.67D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.27D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-06 Max=3.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-07 Max=7.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.75D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.92D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.38138 -1.25360 -1.12863 -0.90610 -0.80495 Alpha occ. eigenvalues -- -0.68418 -0.61794 -0.60276 -0.54370 -0.52432 Alpha occ. eigenvalues -- -0.51676 -0.50692 -0.44937 -0.41982 -0.41749 Alpha occ. eigenvalues -- -0.34847 -0.28964 Alpha virt. eigenvalues -- -0.00421 0.04403 0.09559 0.15109 0.15376 Alpha virt. eigenvalues -- 0.16632 0.17960 0.17969 0.18254 0.19017 Alpha virt. eigenvalues -- 0.19289 0.19791 0.21045 0.21320 0.21691 Alpha virt. eigenvalues -- 0.22303 0.22715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156105 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879705 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879662 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.199632 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904200 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900763 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.199641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904206 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.178550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891280 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.889794 0.000000 0.000000 0.000000 14 C 0.000000 4.178545 0.000000 0.000000 15 H 0.000000 0.000000 0.889786 0.000000 16 H 0.000000 0.000000 0.000000 0.891276 Mulliken charges: 1 1 C -0.156117 2 C -0.156105 3 H 0.120295 4 H 0.120338 5 C -0.199632 6 H 0.095800 7 H 0.099237 8 C -0.199641 9 H 0.095794 10 H 0.099260 11 C -0.178550 12 H 0.108720 13 H 0.110206 14 C -0.178545 15 H 0.110214 16 H 0.108724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035821 2 C -0.035766 5 C -0.004595 8 C -0.004586 11 C 0.040376 14 C 0.040393 APT charges: 1 1 C -0.156117 2 C -0.156105 3 H 0.120295 4 H 0.120338 5 C -0.199632 6 H 0.095800 7 H 0.099237 8 C -0.199641 9 H 0.095794 10 H 0.099260 11 C -0.178550 12 H 0.108720 13 H 0.110206 14 C -0.178545 15 H 0.110214 16 H 0.108724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035821 2 C -0.035766 5 C -0.004595 8 C -0.004586 11 C 0.040376 14 C 0.040393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3463 Y= -0.0001 Z= 0.3555 Tot= 0.4963 N-N= 1.420703081767D+02 E-N=-2.393761971021D+02 KE=-2.157142238821D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.680 0.001 82.389 -4.600 -0.003 23.963 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.063633112 0.010392212 0.019669072 2 6 0.063663215 0.010344095 0.019824371 3 1 0.005811190 0.008528287 -0.024842451 4 1 -0.005794253 0.008526002 -0.024875891 5 6 -0.221030637 0.000521825 0.000800475 6 1 -0.026224317 -0.008951660 0.024752043 7 1 -0.026518179 0.009057285 -0.024424454 8 6 0.221026911 0.000436403 0.000656455 9 1 0.026273527 -0.008971015 0.024752472 10 1 0.026473077 0.009036938 -0.024427228 11 6 0.036010592 -0.007662220 -0.010452511 12 1 0.006974103 -0.016353819 0.023810594 13 1 -0.028979083 0.004537826 -0.009269979 14 6 -0.036049129 -0.007601712 -0.010528763 15 1 0.028991191 0.004511831 -0.009259760 16 1 -0.006995095 -0.016352277 0.023815552 ------------------------------------------------------------------- Cartesian Forces: Max 0.221030637 RMS 0.050077451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.255517695 RMS 0.027708967 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05706 0.00205 0.00275 0.00772 0.00849 Eigenvalues --- 0.00941 0.01680 0.01729 0.01848 0.02015 Eigenvalues --- 0.02025 0.02370 0.02431 0.02966 0.03719 Eigenvalues --- 0.03727 0.03915 0.03929 0.04608 0.04717 Eigenvalues --- 0.05449 0.05573 0.06538 0.06832 0.06995 Eigenvalues --- 0.11770 0.11860 0.13831 0.35516 0.35790 Eigenvalues --- 0.35922 0.36767 0.39818 0.39821 0.42170 Eigenvalues --- 0.42374 0.42648 0.43114 0.53274 0.60520 Eigenvalues --- 0.71555 1.14812 Eigenvectors required to have negative eigenvalues: R9 R13 D9 D16 D23 1 -0.48749 -0.48748 0.19264 -0.19257 0.17768 D21 D6 D13 R14 R10 1 -0.17750 0.17244 -0.17242 -0.15874 -0.15871 RFO step: Lambda0=3.934980468D-04 Lambda=-9.10041239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.04290331 RMS(Int)= 0.00134929 Iteration 2 RMS(Cart)= 0.00129183 RMS(Int)= 0.00041754 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00041754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52816 0.06207 0.00000 0.05821 0.05833 2.58650 R2 2.07557 0.01074 0.00000 0.01374 0.01374 2.08931 R3 2.62605 0.01719 0.00000 -0.00493 -0.00485 2.62120 R4 2.07556 0.01074 0.00000 0.01374 0.01374 2.08930 R5 2.62618 0.01712 0.00000 -0.00501 -0.00494 2.62124 R6 2.01294 0.03484 0.00000 0.04670 0.04670 2.05964 R7 2.01506 0.03372 0.00000 0.04674 0.04666 2.06171 R8 2.31793 0.25552 0.00000 0.17583 0.17571 2.49364 R9 4.15740 -0.00696 0.00000 -0.02545 -0.02598 4.13142 R10 4.43457 -0.00257 0.00000 -0.00122 -0.00074 4.43383 R11 2.01290 0.03487 0.00000 0.04673 0.04673 2.05963 R12 2.01508 0.03369 0.00000 0.04672 0.04663 2.06170 R13 4.15740 -0.00697 0.00000 -0.02550 -0.02602 4.13137 R14 4.43518 -0.00256 0.00000 -0.00116 -0.00068 4.43450 R15 2.00736 0.02782 0.00000 0.04536 0.04536 2.05272 R16 2.00364 0.03110 0.00000 0.04784 0.04785 2.05148 R17 2.00361 0.03110 0.00000 0.04786 0.04786 2.05147 R18 2.00733 0.02783 0.00000 0.04538 0.04538 2.05271 A1 2.14166 -0.01993 0.00000 -0.05567 -0.05613 2.08553 A2 2.26274 0.00575 0.00000 -0.02972 -0.02978 2.23296 A3 1.86499 0.01461 0.00000 0.09222 0.09198 1.95697 A4 2.14168 -0.01993 0.00000 -0.05568 -0.05615 2.08553 A5 2.26256 0.00575 0.00000 -0.02966 -0.02971 2.23284 A6 1.86494 0.01462 0.00000 0.09226 0.09201 1.95695 A7 2.01231 -0.00593 0.00000 -0.00544 -0.00584 2.00647 A8 2.07768 0.00912 0.00000 0.00698 0.00635 2.08403 A9 1.58301 0.00110 0.00000 -0.00967 -0.00956 1.57345 A10 2.06141 0.00430 0.00000 0.02179 0.02181 2.08321 A11 1.58236 0.00298 0.00000 -0.00570 -0.00561 1.57674 A12 2.01344 -0.01895 0.00000 -0.02957 -0.02964 1.98380 A13 1.45837 -0.00421 0.00000 0.00318 0.00308 1.46145 A14 2.07736 0.00915 0.00000 0.00711 0.00647 2.08383 A15 2.06175 0.00428 0.00000 0.02168 0.02170 2.08345 A16 2.01331 -0.01894 0.00000 -0.02959 -0.02966 1.98365 A17 2.01235 -0.00593 0.00000 -0.00547 -0.00587 2.00648 A18 1.58306 0.00108 0.00000 -0.00973 -0.00962 1.57343 A19 1.58232 0.00299 0.00000 -0.00562 -0.00554 1.57678 A20 1.45810 -0.00422 0.00000 0.00310 0.00301 1.46110 A21 1.73277 0.01112 0.00000 0.03714 0.03745 1.77023 A22 2.08728 -0.00050 0.00000 0.02205 0.02230 2.10958 A23 2.13051 -0.00019 0.00000 -0.02567 -0.02612 2.10439 A24 1.60053 -0.00255 0.00000 -0.03072 -0.03102 1.56952 A25 1.59615 -0.00401 0.00000 0.01203 0.01224 1.60839 A26 2.03727 -0.00059 0.00000 -0.00156 -0.00152 2.03575 A27 1.44997 0.00346 0.00000 -0.01393 -0.01408 1.43589 A28 1.73254 0.01112 0.00000 0.03716 0.03747 1.77002 A29 2.13047 -0.00019 0.00000 -0.02566 -0.02611 2.10436 A30 2.08729 -0.00050 0.00000 0.02205 0.02230 2.10959 A31 1.59618 -0.00402 0.00000 0.01200 0.01220 1.60838 A32 1.60056 -0.00255 0.00000 -0.03072 -0.03101 1.56955 A33 2.03736 -0.00058 0.00000 -0.00156 -0.00153 2.03582 A34 1.44965 0.00346 0.00000 -0.01391 -0.01407 1.43559 D1 0.00103 -0.00003 0.00000 -0.00018 -0.00018 0.00085 D2 2.93904 0.00442 0.00000 0.05924 0.05773 2.99677 D3 -2.93854 -0.00442 0.00000 -0.05931 -0.05779 -2.99632 D4 -0.00052 0.00002 0.00000 0.00012 0.00012 -0.00040 D5 -0.79664 -0.01087 0.00000 -0.03107 -0.03070 -0.82734 D6 0.90195 -0.00739 0.00000 -0.03986 -0.03891 0.86304 D7 -2.50053 -0.01326 0.00000 -0.06349 -0.06230 -2.56282 D8 2.52230 -0.01163 0.00000 -0.07139 -0.07240 2.44990 D9 -2.06229 -0.00814 0.00000 -0.08018 -0.08062 -2.14291 D10 0.81841 -0.01402 0.00000 -0.10381 -0.10400 0.71442 D11 0.79754 0.01087 0.00000 0.03096 0.03059 0.82813 D12 2.50130 0.01325 0.00000 0.06335 0.06216 2.56346 D13 -0.90095 0.00738 0.00000 0.03974 0.03879 -0.86216 D14 -2.52275 0.01164 0.00000 0.07145 0.07247 -2.45028 D15 -0.81899 0.01402 0.00000 0.10384 0.10404 -0.71495 D16 2.06195 0.00815 0.00000 0.08023 0.08067 2.14262 D17 1.30252 -0.00142 0.00000 -0.02047 -0.02023 1.28229 D18 -2.37222 0.01517 0.00000 0.02449 0.02488 -2.34734 D19 -0.28726 -0.00392 0.00000 -0.00697 -0.00694 -0.29420 D20 0.00060 0.00000 0.00000 -0.00004 -0.00004 0.00056 D21 2.58893 0.01250 0.00000 0.04304 0.04362 2.63255 D22 -1.85236 0.00613 0.00000 0.02929 0.02938 -1.82299 D23 -2.58758 -0.01251 0.00000 -0.04312 -0.04370 -2.63128 D24 0.00075 -0.00001 0.00000 -0.00004 -0.00005 0.00071 D25 1.84264 -0.00637 0.00000 -0.01380 -0.01429 1.82836 D26 1.85380 -0.00615 0.00000 -0.02937 -0.02946 1.82434 D27 -1.84105 0.00636 0.00000 0.01371 0.01420 -1.82686 D28 0.00084 -0.00001 0.00000 -0.00004 -0.00004 0.00079 D29 2.79964 0.00266 0.00000 0.02449 0.02442 2.82406 D30 0.69893 0.00225 0.00000 0.00348 0.00372 0.70265 D31 -1.33957 0.00313 0.00000 0.00582 0.00617 -1.33340 D32 -1.47101 -0.00319 0.00000 0.01875 0.01838 -1.45263 D33 2.71147 -0.00360 0.00000 -0.00225 -0.00232 2.70915 D34 0.67296 -0.00272 0.00000 0.00009 0.00013 0.67310 D35 0.65477 -0.00239 0.00000 0.03147 0.03134 0.68611 D36 -1.44594 -0.00281 0.00000 0.01046 0.01065 -1.43529 D37 2.79874 -0.00192 0.00000 0.01280 0.01310 2.81184 D38 0.63372 -0.00322 0.00000 -0.00341 -0.00352 0.63021 D39 2.37253 -0.01516 0.00000 -0.02449 -0.02488 2.34766 D40 -1.30217 0.00144 0.00000 0.02053 0.02028 -1.28189 D41 0.28763 0.00393 0.00000 0.00699 0.00696 0.29459 D42 -0.65629 0.00241 0.00000 -0.03140 -0.03127 -0.68757 D43 -2.80020 0.00194 0.00000 -0.01273 -0.01303 -2.81323 D44 1.44440 0.00282 0.00000 -0.01038 -0.01057 1.43383 D45 -2.80079 -0.00267 0.00000 -0.02453 -0.02446 -2.82525 D46 1.33849 -0.00314 0.00000 -0.00586 -0.00622 1.33228 D47 -0.70009 -0.00226 0.00000 -0.00352 -0.00375 -0.70385 D48 1.46982 0.00319 0.00000 -0.01877 -0.01840 1.45143 D49 -0.67408 0.00272 0.00000 -0.00011 -0.00015 -0.67423 D50 -2.71267 0.00360 0.00000 0.00224 0.00231 -2.71036 D51 -0.63470 0.00323 0.00000 0.00341 0.00352 -0.63119 D52 1.48924 0.00662 0.00000 0.04040 0.03992 1.52916 D53 -0.28931 -0.00400 0.00000 -0.00754 -0.00757 -0.29688 D54 -1.90619 0.00091 0.00000 0.02088 0.02108 -1.88511 D55 -1.48858 -0.00661 0.00000 -0.04039 -0.03992 -1.52850 D56 0.28970 0.00401 0.00000 0.00755 0.00758 0.29728 D57 1.90663 -0.00091 0.00000 -0.02089 -0.02108 1.88555 Item Value Threshold Converged? Maximum Force 0.255518 0.000450 NO RMS Force 0.027709 0.000300 NO Maximum Displacement 0.149209 0.001800 NO RMS Displacement 0.042724 0.001200 NO Predicted change in Energy=-5.220383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683897 1.305293 -0.153600 2 6 0 0.684818 1.304759 -0.153646 3 1 0 -1.227861 2.189580 -0.533758 4 1 0 1.229443 2.188940 -0.533090 5 6 0 -0.660232 -1.503369 -0.280477 6 1 0 -1.195181 -2.046801 0.498254 7 1 0 -1.195484 -1.408575 -1.226430 8 6 0 0.659345 -1.503634 -0.280988 9 1 0 1.194495 -2.047774 0.497107 10 1 0 1.194127 -1.408399 -1.227156 11 6 0 -1.537056 0.373329 0.418723 12 1 0 -1.401759 0.051668 1.447402 13 1 0 -2.493744 0.145096 -0.040822 14 6 0 1.537166 0.372256 0.419056 15 1 0 2.493893 0.143444 -0.040101 16 1 0 1.401105 0.050515 1.447600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368715 0.000000 3 H 1.105613 2.141432 0.000000 4 H 2.141428 1.105609 2.457304 0.000000 5 C 2.811626 3.116220 3.744894 4.155458 0.000000 6 H 3.452949 3.897733 4.360394 4.988383 1.089913 7 H 2.962729 3.471106 3.664364 4.393530 1.091012 8 C 3.116183 2.811394 4.155150 3.744819 1.319577 9 H 3.898055 3.452930 4.988553 4.360306 2.083513 10 H 3.470392 2.961932 4.392298 3.663853 2.084195 11 C 1.387080 2.476265 2.074027 3.443241 2.186252 12 H 2.156410 2.913313 2.919914 3.926003 2.439994 13 H 2.152747 3.385380 2.454661 4.275716 2.477224 14 C 2.476209 1.387100 3.443238 2.074033 2.972520 15 H 3.385428 2.152742 4.275725 2.454775 3.566270 16 H 2.912996 2.156429 3.925919 2.919839 3.106432 6 7 8 9 10 6 H 0.000000 7 H 1.838985 0.000000 8 C 2.083630 2.084055 0.000000 9 H 2.389676 3.015154 1.089910 0.000000 10 H 3.015525 2.389612 1.091007 1.838990 0.000000 11 C 2.445451 2.449159 2.972670 3.650925 3.652784 12 H 2.312386 3.053561 3.107161 3.471492 4.002959 13 H 2.604089 2.346282 3.566225 4.324483 4.173863 14 C 3.650182 3.653267 2.186229 2.445416 2.449168 15 H 4.323918 4.174643 2.477188 2.603549 2.346637 16 H 3.469970 4.002706 2.440001 2.312778 3.053783 11 12 13 14 15 11 C 0.000000 12 H 1.086255 0.000000 13 H 1.085598 1.848233 0.000000 14 C 3.074222 3.130104 4.063412 0.000000 15 H 4.063486 4.170995 4.987637 1.085591 0.000000 16 H 3.129790 2.802865 4.170635 1.086247 1.848263 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 1.293914 0.684217 -0.237258 2 6 0 1.293710 -0.684498 -0.237319 3 1 0 2.152551 1.228403 -0.671982 4 1 0 2.152549 -1.228901 -0.671361 5 6 0 -1.517178 0.659869 -0.188152 6 1 0 -2.010949 1.194669 0.623074 7 1 0 -1.481886 1.195163 -1.138164 8 6 0 -1.517154 -0.659708 -0.188692 9 1 0 -2.011414 -1.195006 0.621906 10 1 0 -1.481177 -1.194448 -1.138984 11 6 0 0.399379 1.537136 0.392285 12 1 0 0.142746 1.401741 1.439070 13 1 0 0.142609 2.493778 -0.052045 14 6 0 0.399074 -1.537085 0.392577 15 1 0 0.142213 -2.493859 -0.051398 16 1 0 0.142286 -1.401124 1.439242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2813617 3.7278320 2.2471477 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9720396170 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000006 0.003570 0.000029 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.145947814703 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0068 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 -0.024729720 0.011974018 0.017323154 2 6 0.024732725 0.011984770 0.017446844 3 1 0.004433469 -0.001452882 -0.017688168 4 1 -0.004424427 -0.001456614 -0.017721643 5 6 -0.071963406 0.001212030 -0.000289374 6 1 -0.008516402 -0.000777724 0.007846005 7 1 -0.007975951 0.004720460 -0.005779753 8 6 0.071961645 0.001182227 -0.000302496 9 1 0.008540246 -0.000773481 0.007848560 10 1 0.007955224 0.004700778 -0.005787598 11 6 0.021149475 -0.014535050 -0.008195504 12 1 0.004782767 -0.008440691 0.005656855 13 1 -0.012494477 0.007314289 0.001109630 14 6 -0.021165357 -0.014515645 -0.008240487 15 1 0.012501478 0.007301165 0.001116394 16 1 -0.004787289 -0.008437650 0.005657583 ------------------------------------------------------------------- Cartesian Forces: Max 0.071963406 RMS 0.018131267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079013000 RMS 0.009034822 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05521 0.00205 0.00340 0.00771 0.00941 Eigenvalues --- 0.00962 0.01679 0.01766 0.01847 0.02013 Eigenvalues --- 0.02368 0.02429 0.02541 0.02964 0.03717 Eigenvalues --- 0.03900 0.03926 0.04020 0.04615 0.04716 Eigenvalues --- 0.05506 0.05569 0.06688 0.06826 0.07055 Eigenvalues --- 0.11845 0.12252 0.13825 0.35517 0.35789 Eigenvalues --- 0.35921 0.36766 0.39819 0.39826 0.42155 Eigenvalues --- 0.42373 0.42718 0.43114 0.53157 0.60512 Eigenvalues --- 0.71377 1.05998 Eigenvectors required to have negative eigenvalues: R9 R13 D23 D21 D9 1 -0.50372 -0.50371 0.17505 -0.17487 0.17347 D16 D13 D6 R14 R10 1 -0.17338 -0.16429 0.16428 -0.15480 -0.15478 RFO step: Lambda0=6.762933858D-04 Lambda=-2.74609113D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05417414 RMS(Int)= 0.00249336 Iteration 2 RMS(Cart)= 0.00249501 RMS(Int)= 0.00068836 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00068835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58650 0.01630 0.00000 0.03633 0.03663 2.62313 R2 2.08931 0.00274 0.00000 -0.00034 -0.00034 2.08897 R3 2.62120 0.00475 0.00000 -0.01536 -0.01518 2.60602 R4 2.08930 0.00274 0.00000 -0.00034 -0.00034 2.08896 R5 2.62124 0.00474 0.00000 -0.01539 -0.01522 2.60602 R6 2.05964 0.01017 0.00000 0.01806 0.01806 2.07769 R7 2.06171 0.00983 0.00000 0.01357 0.01321 2.07492 R8 2.49364 0.07901 0.00000 0.08580 0.08550 2.57914 R9 4.13142 -0.00741 0.00000 -0.02935 -0.03028 4.10114 R10 4.43383 -0.00185 0.00000 0.03839 0.03922 4.47305 R11 2.05963 0.01018 0.00000 0.01807 0.01807 2.07770 R12 2.06170 0.00983 0.00000 0.01357 0.01320 2.07491 R13 4.13137 -0.00741 0.00000 -0.02937 -0.03030 4.10108 R14 4.43450 -0.00184 0.00000 0.03852 0.03935 4.47385 R15 2.05272 0.00845 0.00000 0.01773 0.01773 2.07045 R16 2.05148 0.00977 0.00000 0.02149 0.02167 2.07315 R17 2.05147 0.00977 0.00000 0.02149 0.02167 2.07314 R18 2.05271 0.00846 0.00000 0.01774 0.01774 2.07045 A1 2.08553 -0.00833 0.00000 -0.02439 -0.02557 2.05996 A2 2.23296 -0.00036 0.00000 -0.04166 -0.04261 2.19036 A3 1.95697 0.00914 0.00000 0.07610 0.07502 2.03198 A4 2.08553 -0.00833 0.00000 -0.02438 -0.02557 2.05996 A5 2.23284 -0.00035 0.00000 -0.04159 -0.04254 2.19030 A6 1.95695 0.00914 0.00000 0.07614 0.07505 2.03201 A7 2.00647 -0.00177 0.00000 -0.00012 -0.00069 2.00578 A8 2.08403 0.00244 0.00000 -0.00603 -0.00688 2.07715 A9 1.57345 0.00002 0.00000 -0.00986 -0.00985 1.56360 A10 2.08321 0.00203 0.00000 0.03050 0.03073 2.11394 A11 1.57674 0.00123 0.00000 -0.01130 -0.01107 1.56568 A12 1.98380 -0.00692 0.00000 -0.02866 -0.02924 1.95455 A13 1.46145 -0.00160 0.00000 0.00519 0.00468 1.46613 A14 2.08383 0.00245 0.00000 -0.00590 -0.00675 2.07709 A15 2.08345 0.00202 0.00000 0.03038 0.03061 2.11406 A16 1.98365 -0.00692 0.00000 -0.02866 -0.02925 1.95440 A17 2.00648 -0.00177 0.00000 -0.00014 -0.00071 2.00578 A18 1.57343 0.00001 0.00000 -0.00995 -0.00993 1.56351 A19 1.57678 0.00124 0.00000 -0.01121 -0.01098 1.56580 A20 1.46110 -0.00161 0.00000 0.00509 0.00459 1.46569 A21 1.77023 0.00545 0.00000 0.02254 0.02290 1.79313 A22 2.10958 0.00096 0.00000 0.02535 0.02552 2.13510 A23 2.10439 -0.00171 0.00000 -0.02970 -0.03032 2.07407 A24 1.56952 -0.00210 0.00000 -0.03487 -0.03514 1.53438 A25 1.60839 0.00033 0.00000 0.03616 0.03639 1.64478 A26 2.03575 -0.00032 0.00000 -0.00230 -0.00200 2.03375 A27 1.43589 -0.00069 0.00000 -0.04221 -0.04225 1.39363 A28 1.77002 0.00545 0.00000 0.02255 0.02292 1.79293 A29 2.10436 -0.00171 0.00000 -0.02966 -0.03028 2.07408 A30 2.10959 0.00096 0.00000 0.02534 0.02551 2.13510 A31 1.60838 0.00033 0.00000 0.03613 0.03636 1.64474 A32 1.56955 -0.00210 0.00000 -0.03486 -0.03512 1.53443 A33 2.03582 -0.00032 0.00000 -0.00232 -0.00202 2.03380 A34 1.43559 -0.00069 0.00000 -0.04219 -0.04223 1.39336 D1 0.00085 -0.00002 0.00000 -0.00026 -0.00025 0.00059 D2 2.99677 0.00488 0.00000 0.09965 0.09759 3.09436 D3 -2.99632 -0.00488 0.00000 -0.09971 -0.09765 -3.09398 D4 -0.00040 0.00001 0.00000 0.00020 0.00019 -0.00021 D5 -0.82734 -0.00471 0.00000 -0.05941 -0.05834 -0.88569 D6 0.86304 -0.00355 0.00000 -0.08006 -0.07885 0.78419 D7 -2.56282 -0.00804 0.00000 -0.10806 -0.10623 -2.66905 D8 2.44990 -0.00813 0.00000 -0.14663 -0.14764 2.30226 D9 -2.14291 -0.00697 0.00000 -0.16728 -0.16815 -2.31106 D10 0.71442 -0.01146 0.00000 -0.19529 -0.19553 0.51889 D11 0.82813 0.00470 0.00000 0.05918 0.05811 0.88625 D12 2.56346 0.00803 0.00000 0.10782 0.10598 2.66944 D13 -0.86216 0.00354 0.00000 0.07981 0.07860 -0.78356 D14 -2.45028 0.00814 0.00000 0.14677 0.14779 -2.30249 D15 -0.71495 0.01146 0.00000 0.19541 0.19566 -0.51929 D16 2.14262 0.00697 0.00000 0.16740 0.16827 2.31089 D17 1.28229 -0.00088 0.00000 -0.02496 -0.02459 1.25770 D18 -2.34734 0.00536 0.00000 0.02320 0.02454 -2.32280 D19 -0.29420 -0.00146 0.00000 -0.00881 -0.00859 -0.30279 D20 0.00056 0.00000 0.00000 -0.00007 -0.00007 0.00049 D21 2.63255 0.00533 0.00000 0.05251 0.05332 2.68587 D22 -1.82299 0.00333 0.00000 0.03626 0.03619 -1.78680 D23 -2.63128 -0.00534 0.00000 -0.05266 -0.05347 -2.68475 D24 0.00071 -0.00001 0.00000 -0.00008 -0.00008 0.00063 D25 1.82836 -0.00201 0.00000 -0.01633 -0.01721 1.81114 D26 1.82434 -0.00334 0.00000 -0.03638 -0.03631 1.78803 D27 -1.82686 0.00200 0.00000 0.01620 0.01708 -1.80977 D28 0.00079 0.00000 0.00000 -0.00005 -0.00005 0.00074 D29 2.82406 0.00210 0.00000 0.04100 0.04088 2.86494 D30 0.70265 0.00094 0.00000 0.02043 0.02052 0.72317 D31 -1.33340 0.00134 0.00000 0.02355 0.02414 -1.30926 D32 -1.45263 0.00034 0.00000 0.04074 0.04022 -1.41241 D33 2.70915 -0.00082 0.00000 0.02017 0.01986 2.72901 D34 0.67310 -0.00042 0.00000 0.02329 0.02348 0.69657 D35 0.68611 0.00129 0.00000 0.06104 0.06101 0.74712 D36 -1.43529 0.00013 0.00000 0.04047 0.04065 -1.39464 D37 2.81184 0.00053 0.00000 0.04358 0.04427 2.85611 D38 0.63021 -0.00121 0.00000 0.01263 0.01234 0.64255 D39 2.34766 -0.00535 0.00000 -0.02321 -0.02454 2.32312 D40 -1.28189 0.00089 0.00000 0.02500 0.02463 -1.25726 D41 0.29459 0.00146 0.00000 0.00880 0.00858 0.30317 D42 -0.68757 -0.00128 0.00000 -0.06092 -0.06090 -0.74846 D43 -2.81323 -0.00052 0.00000 -0.04349 -0.04417 -2.85740 D44 1.43383 -0.00012 0.00000 -0.04036 -0.04054 1.39329 D45 -2.82525 -0.00210 0.00000 -0.04100 -0.04088 -2.86613 D46 1.33228 -0.00134 0.00000 -0.02357 -0.02416 1.30812 D47 -0.70385 -0.00094 0.00000 -0.02044 -0.02052 -0.72437 D48 1.45143 -0.00034 0.00000 -0.04072 -0.04021 1.41122 D49 -0.67423 0.00042 0.00000 -0.02329 -0.02348 -0.69772 D50 -2.71036 0.00082 0.00000 -0.02016 -0.01985 -2.73021 D51 -0.63119 0.00121 0.00000 -0.01260 -0.01231 -0.64350 D52 1.52916 0.00484 0.00000 0.03316 0.03207 1.56123 D53 -0.29688 -0.00145 0.00000 -0.01007 -0.01027 -0.30715 D54 -1.88511 0.00075 0.00000 0.01092 0.01097 -1.87414 D55 -1.52850 -0.00484 0.00000 -0.03317 -0.03209 -1.56059 D56 0.29728 0.00145 0.00000 0.01006 0.01026 0.30754 D57 1.88555 -0.00075 0.00000 -0.01092 -0.01098 1.87457 Item Value Threshold Converged? Maximum Force 0.079013 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.192484 0.001800 NO RMS Displacement 0.054081 0.001200 NO Predicted change in Energy=-1.771800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693596 1.311872 -0.150795 2 6 0 0.694503 1.311341 -0.150737 3 1 0 -1.212681 2.158953 -0.635555 4 1 0 1.214272 2.158310 -0.634948 5 6 0 -0.682848 -1.500248 -0.303742 6 1 0 -1.215903 -2.044337 0.489133 7 1 0 -1.250637 -1.364063 -1.233621 8 6 0 0.681973 -1.500513 -0.304232 9 1 0 1.215328 -2.045218 0.488023 10 1 0 1.249251 -1.363977 -1.234363 11 6 0 -1.494762 0.365071 0.452085 12 1 0 -1.301613 -0.007382 1.464205 13 1 0 -2.498730 0.186345 0.047539 14 6 0 1.494839 0.364016 0.452430 15 1 0 2.498843 0.184651 0.048268 16 1 0 1.300942 -0.008492 1.464385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388100 0.000000 3 H 1.105435 2.142626 0.000000 4 H 2.142620 1.105430 2.426952 0.000000 5 C 2.816296 3.134572 3.712219 4.134465 0.000000 6 H 3.456364 3.914034 4.351158 4.983126 1.099468 7 H 2.939972 3.480517 3.573621 4.340656 1.098001 8 C 3.134524 2.816069 4.134148 3.712102 1.364821 9 H 3.914349 3.456264 4.983242 4.350944 2.127664 10 H 3.479791 2.939273 4.339438 3.573098 2.148868 11 C 1.379044 2.460021 2.116729 3.425815 2.170228 12 H 2.172175 2.886443 3.018263 3.927639 2.395236 13 H 2.136505 3.391411 2.451881 4.259203 2.503082 14 C 2.459992 1.379048 3.425810 2.116743 2.964725 15 H 3.391448 2.136510 4.259212 2.451986 3.617451 16 H 2.886235 2.172176 3.927577 3.018235 3.047463 6 7 8 9 10 6 H 0.000000 7 H 1.852528 0.000000 8 C 2.127700 2.148805 0.000000 9 H 2.431231 3.083668 1.099472 0.000000 10 H 3.083880 2.499889 1.097994 1.852526 0.000000 11 C 2.425774 2.427160 2.964893 3.627033 3.655588 12 H 2.259933 3.020174 3.048184 3.382410 3.953421 13 H 2.610860 2.367038 3.617472 4.355241 4.253720 14 C 3.626242 3.656045 2.170197 2.425655 2.427250 15 H 4.354548 4.254451 2.503008 2.610194 2.367461 16 H 3.380871 3.953146 2.395257 2.260280 3.020473 11 12 13 14 15 11 C 0.000000 12 H 1.095635 0.000000 13 H 1.097065 1.864822 0.000000 14 C 2.989601 2.996960 4.017971 0.000000 15 H 4.018022 4.060200 4.997573 1.097061 0.000000 16 H 2.996708 2.602555 4.059916 1.095633 1.864849 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 1.300054 0.693877 -0.238359 2 6 0 1.299824 -0.694223 -0.238327 3 1 0 2.114745 1.213158 -0.775587 4 1 0 2.114657 -1.213795 -0.775045 5 6 0 -1.516110 0.682529 -0.213539 6 1 0 -2.009192 1.215443 0.612114 7 1 0 -1.438999 1.250374 -1.150135 8 6 0 -1.516115 -0.682292 -0.214070 9 1 0 -2.009625 -1.215787 0.610958 10 1 0 -1.438428 -1.249514 -1.150988 11 6 0 0.393015 1.494821 0.423102 12 1 0 0.085217 1.301563 1.456701 13 1 0 0.188903 2.498763 0.030684 14 6 0 0.392620 -1.494779 0.423385 15 1 0 0.188322 -2.498810 0.031305 16 1 0 0.084675 -1.300992 1.456840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3163281 3.7036449 2.2735584 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9197423371 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.003135 0.000014 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.126237466343 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0059 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 -0.005980066 0.010324980 0.012211865 2 6 0.005979648 0.010356248 0.012287767 3 1 0.001965230 -0.004721227 -0.011325439 4 1 -0.001960702 -0.004727529 -0.011348500 5 6 -0.011686468 -0.001374001 -0.000755160 6 1 -0.002295502 0.001074701 0.001344874 7 1 -0.000194776 0.002414010 -0.000789045 8 6 0.011685698 -0.001377240 -0.000737683 9 1 0.002302975 0.001083543 0.001348265 10 1 0.000187461 0.002399605 -0.000795175 11 6 0.006180298 -0.009154816 -0.005535230 12 1 0.003744434 -0.003755706 -0.000586967 13 1 -0.005298311 0.005185219 0.005411536 14 6 -0.006188666 -0.009156391 -0.005558531 15 1 0.005301380 0.005180797 0.005415120 16 1 -0.003742632 -0.003752194 -0.000587698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012287767 RMS 0.006009472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011872291 RMS 0.002375622 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05486 0.00204 0.00354 0.00771 0.00941 Eigenvalues --- 0.01002 0.01677 0.01761 0.01846 0.02009 Eigenvalues --- 0.02138 0.02362 0.02431 0.02957 0.03711 Eigenvalues --- 0.03732 0.03919 0.03952 0.04612 0.04713 Eigenvalues --- 0.05444 0.05559 0.06656 0.06810 0.07016 Eigenvalues --- 0.11729 0.11919 0.13801 0.35504 0.35779 Eigenvalues --- 0.35911 0.36754 0.39808 0.39811 0.42150 Eigenvalues --- 0.42371 0.42672 0.43111 0.52992 0.60450 Eigenvalues --- 0.71347 1.05023 Eigenvectors required to have negative eigenvalues: R13 R9 D23 D21 D9 1 -0.50500 -0.50500 0.17705 -0.17687 0.17339 D16 D13 D6 R14 R10 1 -0.17331 -0.16257 0.16256 -0.15174 -0.15173 RFO step: Lambda0=5.909108823D-07 Lambda=-1.29811811D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06613296 RMS(Int)= 0.00388756 Iteration 2 RMS(Cart)= 0.00374460 RMS(Int)= 0.00077589 Iteration 3 RMS(Cart)= 0.00001261 RMS(Int)= 0.00077577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 0.00169 0.00000 0.01124 0.01185 2.63497 R2 2.08897 0.00043 0.00000 -0.00414 -0.00414 2.08483 R3 2.60602 0.00211 0.00000 0.00288 0.00321 2.60922 R4 2.08896 0.00043 0.00000 -0.00414 -0.00414 2.08482 R5 2.60602 0.00211 0.00000 0.00287 0.00321 2.60923 R6 2.07769 0.00155 0.00000 0.00510 0.00510 2.08279 R7 2.07492 0.00146 0.00000 0.00053 0.00013 2.07505 R8 2.57914 0.01187 0.00000 0.04014 0.03953 2.61867 R9 4.10114 -0.00291 0.00000 -0.07904 -0.08011 4.02103 R10 4.47305 0.00028 0.00000 0.05844 0.05910 4.53215 R11 2.07770 0.00155 0.00000 0.00509 0.00509 2.08279 R12 2.07491 0.00145 0.00000 0.00054 0.00014 2.07504 R13 4.10108 -0.00291 0.00000 -0.07906 -0.08012 4.02096 R14 4.47385 0.00029 0.00000 0.05861 0.05927 4.53312 R15 2.07045 0.00139 0.00000 0.00544 0.00544 2.07589 R16 2.07315 0.00161 0.00000 0.00694 0.00754 2.08070 R17 2.07314 0.00162 0.00000 0.00694 0.00755 2.08069 R18 2.07045 0.00140 0.00000 0.00544 0.00544 2.07589 A1 2.05996 -0.00227 0.00000 0.00395 0.00238 2.06233 A2 2.19036 -0.00134 0.00000 -0.04041 -0.04193 2.14843 A3 2.03198 0.00375 0.00000 0.04051 0.03890 2.07088 A4 2.05996 -0.00227 0.00000 0.00399 0.00240 2.06236 A5 2.19030 -0.00134 0.00000 -0.04038 -0.04190 2.14840 A6 2.03201 0.00375 0.00000 0.04052 0.03890 2.07090 A7 2.00578 -0.00034 0.00000 -0.00120 -0.00124 2.00454 A8 2.07715 0.00004 0.00000 -0.00968 -0.00972 2.06743 A9 1.56360 -0.00028 0.00000 0.00630 0.00644 1.57004 A10 2.11394 0.00114 0.00000 0.01653 0.01696 2.13090 A11 1.56568 -0.00021 0.00000 -0.00059 -0.00046 1.56522 A12 1.95455 -0.00148 0.00000 -0.01813 -0.01934 1.93521 A13 1.46613 -0.00010 0.00000 -0.01818 -0.01913 1.44700 A14 2.07709 0.00005 0.00000 -0.00960 -0.00964 2.06744 A15 2.11406 0.00113 0.00000 0.01644 0.01686 2.13092 A16 1.95440 -0.00147 0.00000 -0.01810 -0.01931 1.93509 A17 2.00578 -0.00034 0.00000 -0.00119 -0.00123 2.00454 A18 1.56351 -0.00028 0.00000 0.00623 0.00637 1.56987 A19 1.56580 -0.00020 0.00000 -0.00051 -0.00039 1.56541 A20 1.46569 -0.00010 0.00000 -0.01825 -0.01919 1.44650 A21 1.79313 0.00149 0.00000 -0.00803 -0.00869 1.78444 A22 2.13510 0.00051 0.00000 -0.00181 -0.00194 2.13315 A23 2.07407 -0.00084 0.00000 -0.00641 -0.00617 2.06791 A24 1.53438 -0.00109 0.00000 0.00684 0.00684 1.54122 A25 1.64478 0.00132 0.00000 0.04736 0.04738 1.69216 A26 2.03375 -0.00020 0.00000 -0.00530 -0.00630 2.02745 A27 1.39363 -0.00152 0.00000 -0.06312 -0.06312 1.33051 A28 1.79293 0.00150 0.00000 -0.00802 -0.00867 1.78427 A29 2.07408 -0.00083 0.00000 -0.00640 -0.00616 2.06793 A30 2.13510 0.00051 0.00000 -0.00181 -0.00195 2.13315 A31 1.64474 0.00131 0.00000 0.04738 0.04740 1.69213 A32 1.53443 -0.00109 0.00000 0.00687 0.00687 1.54130 A33 2.03380 -0.00020 0.00000 -0.00532 -0.00632 2.02748 A34 1.39336 -0.00152 0.00000 -0.06313 -0.06313 1.33023 D1 0.00059 -0.00001 0.00000 -0.00027 -0.00027 0.00032 D2 3.09436 0.00390 0.00000 0.10837 0.10773 -3.08109 D3 -3.09398 -0.00390 0.00000 -0.10846 -0.10782 3.08139 D4 -0.00021 0.00001 0.00000 0.00018 0.00018 -0.00003 D5 -0.88569 -0.00174 0.00000 -0.07162 -0.07041 -0.95609 D6 0.78419 -0.00194 0.00000 -0.06910 -0.06834 0.71584 D7 -2.66905 -0.00394 0.00000 -0.12101 -0.11946 -2.78851 D8 2.30226 -0.00544 0.00000 -0.17743 -0.17757 2.12469 D9 -2.31106 -0.00563 0.00000 -0.17490 -0.17551 -2.48656 D10 0.51889 -0.00763 0.00000 -0.22681 -0.22662 0.29227 D11 0.88625 0.00173 0.00000 0.07138 0.07016 0.95641 D12 2.66944 0.00393 0.00000 0.12080 0.11925 2.78869 D13 -0.78356 0.00193 0.00000 0.06881 0.06805 -0.71551 D14 -2.30249 0.00545 0.00000 0.17762 0.17776 -2.12473 D15 -0.51929 0.00764 0.00000 0.22704 0.22685 -0.29244 D16 2.31089 0.00564 0.00000 0.17505 0.17565 2.48654 D17 1.25770 -0.00087 0.00000 -0.01477 -0.01356 1.24413 D18 -2.32280 0.00112 0.00000 -0.00398 -0.00160 -2.32440 D19 -0.30279 -0.00047 0.00000 -0.02146 -0.02046 -0.32325 D20 0.00049 0.00000 0.00000 -0.00007 -0.00007 0.00042 D21 2.68587 0.00198 0.00000 0.01355 0.01466 2.70053 D22 -1.78680 0.00130 0.00000 0.00909 0.00941 -1.77739 D23 -2.68475 -0.00199 0.00000 -0.01372 -0.01484 -2.69959 D24 0.00063 0.00000 0.00000 -0.00010 -0.00010 0.00052 D25 1.81114 -0.00069 0.00000 -0.00455 -0.00535 1.80579 D26 1.78803 -0.00130 0.00000 -0.00921 -0.00953 1.77850 D27 -1.80977 0.00068 0.00000 0.00441 0.00520 -1.80457 D28 0.00074 0.00000 0.00000 -0.00005 -0.00005 0.00070 D29 2.86494 0.00121 0.00000 0.06212 0.06215 2.92709 D30 0.72317 0.00080 0.00000 0.06312 0.06339 0.78656 D31 -1.30926 0.00107 0.00000 0.06818 0.06854 -1.24072 D32 -1.41241 0.00088 0.00000 0.06087 0.06086 -1.35155 D33 2.72901 0.00046 0.00000 0.06187 0.06210 2.79111 D34 0.69657 0.00074 0.00000 0.06693 0.06725 0.76383 D35 0.74712 0.00165 0.00000 0.07416 0.07437 0.82149 D36 -1.39464 0.00124 0.00000 0.07516 0.07560 -1.31904 D37 2.85611 0.00151 0.00000 0.08022 0.08076 2.93687 D38 0.64255 0.00022 0.00000 0.04295 0.04160 0.68415 D39 2.32312 -0.00111 0.00000 0.00399 0.00160 2.32472 D40 -1.25726 0.00087 0.00000 0.01477 0.01356 -1.24371 D41 0.30317 0.00047 0.00000 0.02141 0.02041 0.32358 D42 -0.74846 -0.00165 0.00000 -0.07403 -0.07424 -0.82270 D43 -2.85740 -0.00150 0.00000 -0.08011 -0.08064 -2.93804 D44 1.39329 -0.00123 0.00000 -0.07503 -0.07548 1.31782 D45 -2.86613 -0.00122 0.00000 -0.06205 -0.06208 -2.92821 D46 1.30812 -0.00108 0.00000 -0.06813 -0.06849 1.23963 D47 -0.72437 -0.00080 0.00000 -0.06305 -0.06332 -0.78769 D48 1.41122 -0.00088 0.00000 -0.06081 -0.06080 1.35042 D49 -0.69772 -0.00074 0.00000 -0.06688 -0.06721 -0.76492 D50 -2.73021 -0.00046 0.00000 -0.06181 -0.06204 -2.79225 D51 -0.64350 -0.00022 0.00000 -0.04285 -0.04150 -0.68501 D52 1.56123 0.00176 0.00000 -0.00751 -0.00823 1.55300 D53 -0.30715 -0.00057 0.00000 -0.02490 -0.02497 -0.33213 D54 -1.87414 0.00001 0.00000 -0.05581 -0.05551 -1.92965 D55 -1.56059 -0.00176 0.00000 0.00744 0.00815 -1.55244 D56 0.30754 0.00057 0.00000 0.02485 0.02493 0.33247 D57 1.87457 -0.00001 0.00000 0.05581 0.05551 1.93007 Item Value Threshold Converged? Maximum Force 0.011872 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.258242 0.001800 NO RMS Displacement 0.067888 0.001200 NO Predicted change in Energy=-9.348027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696740 1.302334 -0.158418 2 6 0 0.697629 1.301842 -0.158269 3 1 0 -1.217117 2.071946 -0.753442 4 1 0 1.218696 2.071267 -0.752923 5 6 0 -0.693299 -1.463587 -0.330585 6 1 0 -1.218294 -2.037485 0.450303 7 1 0 -1.276934 -1.285617 -1.243521 8 6 0 0.692441 -1.463829 -0.331031 9 1 0 1.217753 -2.038233 0.449277 10 1 0 1.275569 -1.285588 -1.244234 11 6 0 -1.451089 0.346407 0.492434 12 1 0 -1.183691 -0.032617 1.488210 13 1 0 -2.498581 0.204720 0.184194 14 6 0 1.451136 0.345381 0.492783 15 1 0 2.498644 0.203027 0.184919 16 1 0 1.183056 -0.033641 1.488377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394369 0.000000 3 H 1.103245 2.147916 0.000000 4 H 2.147926 1.103240 2.435813 0.000000 5 C 2.771277 3.100318 3.599054 4.040951 0.000000 6 H 3.434669 3.897721 4.282106 4.926309 1.102164 7 H 2.865583 3.430979 3.393669 4.211594 1.098069 8 C 3.100206 2.771067 4.040613 3.598867 1.385740 9 H 3.897944 3.434494 4.926328 4.281738 2.142550 10 H 3.430210 2.864983 4.210392 3.393095 2.177815 11 C 1.380742 2.439930 2.141129 3.413767 2.127836 12 H 2.174994 2.833908 3.074948 3.901341 2.365624 13 H 2.137469 3.396575 2.451091 4.263840 2.511433 14 C 2.439916 1.380746 3.413749 2.141143 2.923850 15 H 3.396592 2.137482 4.263832 2.451150 3.637561 16 H 2.833795 2.174994 3.901292 3.074952 2.978939 6 7 8 9 10 6 H 0.000000 7 H 1.854126 0.000000 8 C 2.142539 2.177805 0.000000 9 H 2.436048 3.107323 1.102167 0.000000 10 H 3.107437 2.552503 1.098066 1.854129 0.000000 11 C 2.395603 2.389011 2.923999 3.579259 3.621338 12 H 2.257863 3.006835 2.979576 3.296788 3.883831 13 H 2.595657 2.398312 3.637601 4.348822 4.301818 14 C 3.578507 3.621777 2.127799 2.395408 2.389165 15 H 4.348098 4.302499 2.511371 2.594960 2.398826 16 H 3.295371 3.883589 2.365668 2.258168 3.007173 11 12 13 14 15 11 C 0.000000 12 H 1.098513 0.000000 13 H 1.101057 1.867009 0.000000 14 C 2.902225 2.841842 3.964250 0.000000 15 H 3.964281 3.913271 4.997226 1.101054 0.000000 16 H 2.841665 2.366747 3.913076 1.098513 1.867026 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 1.287340 0.697083 -0.250426 2 6 0 1.287227 -0.697285 -0.250318 3 1 0 2.015786 1.217687 -0.895009 4 1 0 2.015786 -1.218126 -0.894573 5 6 0 -1.483911 0.692910 -0.239327 6 1 0 -2.005058 1.217725 0.577828 7 1 0 -1.366851 1.276625 -1.162002 8 6 0 -1.483816 -0.692830 -0.239828 9 1 0 -2.005229 -1.218322 0.576725 10 1 0 -1.366194 -1.275879 -1.162849 11 6 0 0.376342 1.451155 0.462250 12 1 0 0.064061 1.183621 1.480894 13 1 0 0.214307 2.498620 0.164108 14 6 0 0.376107 -1.451070 0.462514 15 1 0 0.213985 -2.498606 0.164682 16 1 0 0.063675 -1.183126 1.481005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3631615 3.7824516 2.3552898 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5362936037 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002340 -0.000027 Ang= -0.27 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) = 0.116447465146 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004171820 0.007119348 0.005215087 2 6 -0.004167708 0.007139087 0.005249544 3 1 0.000782830 -0.003381913 -0.005171629 4 1 -0.000782269 -0.003386405 -0.005182619 5 6 0.002719427 0.002520729 0.002233033 6 1 -0.000541941 -0.000045408 -0.000850881 7 1 0.002388272 0.000051208 -0.001571385 8 6 -0.002716180 0.002522821 0.002250306 9 1 0.000541263 -0.000041268 -0.000849164 10 1 -0.002390229 0.000044487 -0.001572951 11 6 0.000415044 -0.008713944 -0.004453077 12 1 0.001892668 -0.000453848 -0.000514003 13 1 -0.001421182 0.002896111 0.005099272 14 6 -0.000424491 -0.008714436 -0.004467322 15 1 0.001422553 0.002895788 0.005100329 16 1 -0.001889877 -0.000452355 -0.000514540 ------------------------------------------------------------------- Cartesian Forces: Max 0.008714436 RMS 0.003529038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258030 RMS 0.001322703 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05538 0.00204 0.00468 0.00770 0.00937 Eigenvalues --- 0.00940 0.01673 0.01707 0.01843 0.01915 Eigenvalues --- 0.02004 0.02355 0.02430 0.02950 0.03668 Eigenvalues --- 0.03701 0.03906 0.03953 0.04604 0.04706 Eigenvalues --- 0.05446 0.05553 0.06633 0.06792 0.07016 Eigenvalues --- 0.11420 0.11759 0.13754 0.35481 0.35753 Eigenvalues --- 0.35890 0.36724 0.39749 0.39754 0.42136 Eigenvalues --- 0.42365 0.42656 0.43090 0.52907 0.60294 Eigenvalues --- 0.71312 1.04945 Eigenvectors required to have negative eigenvalues: R13 R9 D23 D21 D9 1 0.51143 0.51142 -0.17654 0.17638 -0.15410 D16 D13 D6 D57 D54 1 0.15401 0.15361 -0.15356 -0.14629 0.14624 RFO step: Lambda0=2.972037595D-04 Lambda=-6.02853850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06570539 RMS(Int)= 0.00303788 Iteration 2 RMS(Cart)= 0.00317857 RMS(Int)= 0.00089290 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00089288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00515 0.00000 0.00381 0.00415 2.63912 R2 2.08483 0.00006 0.00000 -0.00177 -0.00177 2.08306 R3 2.60922 0.00246 0.00000 -0.00129 -0.00112 2.60811 R4 2.08482 0.00006 0.00000 -0.00177 -0.00177 2.08305 R5 2.60923 0.00246 0.00000 -0.00130 -0.00112 2.60811 R6 2.08279 -0.00032 0.00000 -0.00145 -0.00145 2.08133 R7 2.07505 -0.00013 0.00000 0.00025 0.00039 2.07544 R8 2.61867 -0.00526 0.00000 0.00412 0.00378 2.62245 R9 4.02103 -0.00287 0.00000 0.00019 -0.00110 4.01993 R10 4.53215 0.00076 0.00000 0.12717 0.12781 4.65996 R11 2.08279 -0.00032 0.00000 -0.00146 -0.00146 2.08134 R12 2.07504 -0.00013 0.00000 0.00025 0.00039 2.07544 R13 4.02096 -0.00287 0.00000 0.00018 -0.00110 4.01986 R14 4.53312 0.00077 0.00000 0.12723 0.12787 4.66099 R15 2.07589 0.00015 0.00000 0.00275 0.00275 2.07864 R16 2.08070 -0.00089 0.00000 -0.00231 -0.00162 2.07907 R17 2.08069 -0.00089 0.00000 -0.00230 -0.00162 2.07907 R18 2.07589 0.00015 0.00000 0.00275 0.00275 2.07864 A1 2.06233 -0.00034 0.00000 0.00602 0.00562 2.06796 A2 2.14843 -0.00075 0.00000 -0.02482 -0.02680 2.12163 A3 2.07088 0.00098 0.00000 0.01488 0.01458 2.08546 A4 2.06236 -0.00034 0.00000 0.00603 0.00563 2.06799 A5 2.14840 -0.00075 0.00000 -0.02483 -0.02681 2.12159 A6 2.07090 0.00098 0.00000 0.01488 0.01457 2.08548 A7 2.00454 0.00027 0.00000 0.00351 0.00357 2.00811 A8 2.06743 -0.00017 0.00000 0.00625 0.00644 2.07387 A9 1.57004 -0.00001 0.00000 0.00311 0.00310 1.57314 A10 2.13090 -0.00026 0.00000 -0.00561 -0.00545 2.12545 A11 1.56522 0.00022 0.00000 0.00336 0.00324 1.56846 A12 1.93521 0.00021 0.00000 -0.01470 -0.01570 1.91952 A13 1.44700 -0.00070 0.00000 -0.03157 -0.03220 1.41481 A14 2.06744 -0.00017 0.00000 0.00627 0.00646 2.07391 A15 2.13092 -0.00026 0.00000 -0.00566 -0.00550 2.12542 A16 1.93509 0.00021 0.00000 -0.01469 -0.01568 1.91941 A17 2.00454 0.00027 0.00000 0.00352 0.00357 2.00812 A18 1.56987 -0.00001 0.00000 0.00313 0.00313 1.57300 A19 1.56541 0.00022 0.00000 0.00338 0.00327 1.56868 A20 1.44650 -0.00071 0.00000 -0.03156 -0.03218 1.41432 A21 1.78444 -0.00005 0.00000 -0.03738 -0.03913 1.74531 A22 2.13315 0.00004 0.00000 -0.00874 -0.00887 2.12428 A23 2.06791 -0.00028 0.00000 0.01837 0.01970 2.08761 A24 1.54122 -0.00010 0.00000 0.01282 0.01322 1.55444 A25 1.69216 0.00133 0.00000 0.03065 0.03089 1.72305 A26 2.02745 -0.00017 0.00000 -0.01174 -0.01253 2.01492 A27 1.33051 -0.00133 0.00000 -0.05260 -0.05341 1.27710 A28 1.78427 -0.00005 0.00000 -0.03734 -0.03909 1.74518 A29 2.06793 -0.00028 0.00000 0.01837 0.01970 2.08763 A30 2.13315 0.00004 0.00000 -0.00875 -0.00888 2.12427 A31 1.69213 0.00133 0.00000 0.03070 0.03094 1.72307 A32 1.54130 -0.00010 0.00000 0.01282 0.01321 1.55451 A33 2.02748 -0.00017 0.00000 -0.01176 -0.01255 2.01493 A34 1.33023 -0.00133 0.00000 -0.05261 -0.05341 1.27681 D1 0.00032 0.00000 0.00000 -0.00016 -0.00016 0.00017 D2 -3.08109 0.00217 0.00000 0.07649 0.07705 -3.00403 D3 3.08139 -0.00217 0.00000 -0.07659 -0.07716 3.00423 D4 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D5 -0.95609 -0.00031 0.00000 -0.07412 -0.07316 -1.02926 D6 0.71584 -0.00044 0.00000 -0.08550 -0.08476 0.63108 D7 -2.78851 -0.00177 0.00000 -0.09441 -0.09257 -2.88108 D8 2.12469 -0.00253 0.00000 -0.15120 -0.15123 1.97346 D9 -2.48656 -0.00267 0.00000 -0.16259 -0.16283 -2.64939 D10 0.29227 -0.00399 0.00000 -0.17150 -0.17063 0.12164 D11 0.95641 0.00030 0.00000 0.07399 0.07304 1.02945 D12 2.78869 0.00176 0.00000 0.09436 0.09252 2.88121 D13 -0.71551 0.00044 0.00000 0.08536 0.08462 -0.63089 D14 -2.12473 0.00253 0.00000 0.15130 0.15132 -1.97341 D15 -0.29244 0.00399 0.00000 0.17166 0.17080 -0.12164 D16 2.48654 0.00267 0.00000 0.16266 0.16290 2.64944 D17 1.24413 -0.00007 0.00000 -0.01870 -0.01685 1.22729 D18 -2.32440 -0.00049 0.00000 -0.00654 -0.00348 -2.32788 D19 -0.32325 -0.00016 0.00000 -0.02365 -0.02176 -0.34501 D20 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00033 D21 2.70053 -0.00033 0.00000 0.01165 0.01289 2.71342 D22 -1.77739 -0.00003 0.00000 0.00217 0.00281 -1.77458 D23 -2.69959 0.00033 0.00000 -0.01189 -0.01312 -2.71272 D24 0.00052 0.00000 0.00000 -0.00015 -0.00015 0.00037 D25 1.80579 0.00030 0.00000 -0.00963 -0.01023 1.79556 D26 1.77850 0.00003 0.00000 -0.00239 -0.00303 1.77547 D27 -1.80457 -0.00030 0.00000 0.00935 0.00995 -1.79462 D28 0.00070 0.00000 0.00000 -0.00013 -0.00013 0.00056 D29 2.92709 0.00070 0.00000 0.07265 0.07273 2.99981 D30 0.78656 0.00069 0.00000 0.08245 0.08274 0.86930 D31 -1.24072 0.00083 0.00000 0.09190 0.09225 -1.14848 D32 -1.35155 0.00097 0.00000 0.07613 0.07628 -1.27527 D33 2.79111 0.00096 0.00000 0.08594 0.08629 2.87740 D34 0.76383 0.00110 0.00000 0.09538 0.09580 0.85963 D35 0.82149 0.00084 0.00000 0.06774 0.06786 0.88935 D36 -1.31904 0.00083 0.00000 0.07755 0.07786 -1.24117 D37 2.93687 0.00097 0.00000 0.08700 0.08738 3.02424 D38 0.68415 0.00042 0.00000 0.06906 0.06795 0.75210 D39 2.32472 0.00049 0.00000 0.00646 0.00340 2.32812 D40 -1.24371 0.00007 0.00000 0.01856 0.01671 -1.22700 D41 0.32358 0.00016 0.00000 0.02355 0.02166 0.34524 D42 -0.82270 -0.00084 0.00000 -0.06751 -0.06762 -0.89033 D43 -2.93804 -0.00097 0.00000 -0.08679 -0.08717 -3.02521 D44 1.31782 -0.00083 0.00000 -0.07733 -0.07764 1.24018 D45 -2.92821 -0.00070 0.00000 -0.07245 -0.07253 -3.00075 D46 1.23963 -0.00083 0.00000 -0.09173 -0.09208 1.14756 D47 -0.78769 -0.00069 0.00000 -0.08227 -0.08255 -0.87024 D48 1.35042 -0.00097 0.00000 -0.07594 -0.07609 1.27433 D49 -0.76492 -0.00110 0.00000 -0.09522 -0.09564 -0.86056 D50 -2.79225 -0.00096 0.00000 -0.08575 -0.08611 -2.87835 D51 -0.68501 -0.00042 0.00000 -0.06887 -0.06777 -0.75278 D52 1.55300 0.00024 0.00000 -0.04889 -0.04900 1.50399 D53 -0.33213 -0.00043 0.00000 -0.02916 -0.02813 -0.36025 D54 -1.92965 -0.00096 0.00000 -0.05713 -0.05611 -1.98576 D55 -1.55244 -0.00024 0.00000 0.04872 0.04884 -1.50360 D56 0.33247 0.00043 0.00000 0.02907 0.02803 0.36050 D57 1.93007 0.00095 0.00000 0.05705 0.05603 1.98610 Item Value Threshold Converged? Maximum Force 0.005258 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.276473 0.001800 NO RMS Displacement 0.066743 0.001200 NO Predicted change in Energy=-4.076555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697851 1.285351 -0.170996 2 6 0 0.698712 1.284890 -0.170842 3 1 0 -1.223275 1.970087 -0.856669 4 1 0 1.224767 1.969377 -0.856274 5 6 0 -0.694284 -1.437511 -0.359603 6 1 0 -1.225209 -2.037098 0.396495 7 1 0 -1.272879 -1.213596 -1.265858 8 6 0 0.693456 -1.437763 -0.359955 9 1 0 1.224579 -2.037784 0.395663 10 1 0 1.271643 -1.213719 -1.266436 11 6 0 -1.420606 0.348420 0.539357 12 1 0 -1.079708 -0.025910 1.515879 13 1 0 -2.492688 0.216302 0.330497 14 6 0 1.420650 0.347436 0.539658 15 1 0 2.492718 0.214656 0.331155 16 1 0 1.079154 -0.026809 1.516004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396563 0.000000 3 H 1.102307 2.152646 0.000000 4 H 2.152663 1.102304 2.448042 0.000000 5 C 2.729389 3.063908 3.484053 3.941615 0.000000 6 H 3.411572 3.880586 4.198566 4.860418 1.101395 7 H 2.788211 3.365808 3.210254 4.066610 1.098275 8 C 3.063787 2.729218 3.941322 3.483853 1.387740 9 H 3.880730 3.411397 4.860386 4.198177 2.147741 10 H 3.365152 2.787763 4.065605 3.209756 2.176534 11 C 1.380151 2.423400 2.148868 3.401953 2.127256 12 H 2.170430 2.779568 3.103804 3.862497 2.378781 13 H 2.148441 3.402683 2.469116 4.277987 2.538816 14 C 2.423379 1.380154 3.401921 2.148881 2.909923 15 H 3.402687 2.148456 4.277975 2.469157 3.655651 16 H 2.779475 2.170424 3.862428 3.103815 2.941609 6 7 8 9 10 6 H 0.000000 7 H 1.855760 0.000000 8 C 2.147718 2.176553 0.000000 9 H 2.449788 3.110825 1.101396 0.000000 10 H 3.110878 2.544522 1.098274 1.855767 0.000000 11 C 2.397767 2.391761 2.910063 3.565336 3.598523 12 H 2.306310 3.030837 2.942140 3.257646 3.831581 13 H 2.586246 2.465946 3.655703 4.347783 4.331898 14 C 3.564697 3.598862 2.127216 2.397593 2.391941 15 H 4.347143 4.332445 2.538793 2.585696 2.466491 16 H 3.256478 3.831355 2.378818 2.306584 3.031135 11 12 13 14 15 11 C 0.000000 12 H 1.099968 0.000000 13 H 1.100198 1.860191 0.000000 14 C 2.841257 2.710016 3.921117 0.000000 15 H 3.921141 3.771428 4.985406 1.100197 0.000000 16 H 2.709878 2.158862 3.771284 1.099969 1.860198 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 1.263652 0.698193 -0.278812 2 6 0 1.263576 -0.698371 -0.278698 3 1 0 1.892162 1.223823 -1.016220 4 1 0 1.892137 -1.224220 -1.015900 5 6 0 -1.465606 0.693899 -0.252547 6 1 0 -2.003971 1.224638 0.548422 7 1 0 -1.313862 1.272582 -1.173582 8 6 0 -1.465517 -0.693841 -0.252951 9 1 0 -2.004069 -1.225150 0.547515 10 1 0 -1.313354 -1.271939 -1.174284 11 6 0 0.385339 1.420672 0.503112 12 1 0 0.089113 1.079641 1.506046 13 1 0 0.236909 2.492725 0.305354 14 6 0 0.385137 -1.420584 0.503337 15 1 0 0.236645 -2.492681 0.305874 16 1 0 0.088800 -1.079221 1.506127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754707 3.8288823 2.4269614 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9999246182 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000001 -0.003375 -0.000003 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112487840276 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558901 0.002765492 0.001977447 2 6 0.000559606 0.002769706 0.001995137 3 1 0.000459901 -0.001456017 -0.001595573 4 1 -0.000460894 -0.001458335 -0.001599442 5 6 0.008139981 -0.000495743 0.001283188 6 1 -0.000435857 0.000224435 -0.000546654 7 1 0.002032024 -0.000050429 -0.001088341 8 6 -0.008141190 -0.000490842 0.001292648 9 1 0.000434124 0.000227086 -0.000544965 10 1 -0.002030018 -0.000053780 -0.001087727 11 6 -0.001494196 -0.002521443 -0.002037117 12 1 0.000582519 -0.000343614 -0.000575655 13 1 -0.000185535 0.001874500 0.002573883 14 6 0.001493076 -0.002521556 -0.002044100 15 1 0.000185673 0.001874190 0.002572805 16 1 -0.000580310 -0.000343651 -0.000575535 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141190 RMS 0.002184569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008211138 RMS 0.000949145 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05549 0.00204 0.00753 0.00770 0.00835 Eigenvalues --- 0.00940 0.01571 0.01669 0.01840 0.01952 Eigenvalues --- 0.01998 0.02349 0.02434 0.02944 0.03648 Eigenvalues --- 0.03692 0.03891 0.03947 0.04597 0.04701 Eigenvalues --- 0.05442 0.05549 0.06625 0.06777 0.07009 Eigenvalues --- 0.11071 0.11571 0.13688 0.35444 0.35713 Eigenvalues --- 0.35862 0.36679 0.39624 0.39630 0.42119 Eigenvalues --- 0.42355 0.42625 0.43049 0.52867 0.60088 Eigenvalues --- 0.71247 1.04983 Eigenvectors required to have negative eigenvalues: R13 R9 D23 D21 D9 1 -0.51037 -0.51035 0.17655 -0.17639 0.15719 D16 D13 D6 R10 R14 1 -0.15710 -0.15372 0.15368 -0.14633 -0.14633 RFO step: Lambda0=2.538233685D-06 Lambda=-1.62067357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02545824 RMS(Int)= 0.00066010 Iteration 2 RMS(Cart)= 0.00053197 RMS(Int)= 0.00028946 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00028946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63912 -0.00033 0.00000 0.00250 0.00268 2.64180 R2 2.08306 -0.00013 0.00000 -0.00082 -0.00082 2.08224 R3 2.60811 0.00047 0.00000 0.00351 0.00360 2.61171 R4 2.08305 -0.00013 0.00000 -0.00081 -0.00081 2.08224 R5 2.60811 0.00046 0.00000 0.00351 0.00360 2.61172 R6 2.08133 -0.00029 0.00000 -0.00275 -0.00275 2.07859 R7 2.07544 -0.00025 0.00000 0.00199 0.00185 2.07729 R8 2.62245 -0.00821 0.00000 -0.00540 -0.00558 2.61687 R9 4.01993 -0.00016 0.00000 -0.01658 -0.01637 4.00356 R10 4.65996 0.00126 0.00000 0.13187 0.13146 4.79143 R11 2.08134 -0.00029 0.00000 -0.00275 -0.00275 2.07859 R12 2.07544 -0.00025 0.00000 0.00199 0.00185 2.07728 R13 4.01986 -0.00016 0.00000 -0.01656 -0.01635 4.00351 R14 4.66099 0.00126 0.00000 0.13155 0.13114 4.79214 R15 2.07864 -0.00021 0.00000 0.00075 0.00075 2.07939 R16 2.07907 -0.00118 0.00000 -0.00164 -0.00109 2.07799 R17 2.07907 -0.00118 0.00000 -0.00164 -0.00109 2.07798 R18 2.07864 -0.00021 0.00000 0.00075 0.00075 2.07939 A1 2.06796 -0.00016 0.00000 -0.00530 -0.00581 2.06215 A2 2.12163 -0.00032 0.00000 -0.00029 -0.00020 2.12143 A3 2.08546 0.00034 0.00000 -0.00003 -0.00056 2.08490 A4 2.06799 -0.00016 0.00000 -0.00532 -0.00584 2.06215 A5 2.12159 -0.00032 0.00000 -0.00026 -0.00018 2.12142 A6 2.08548 0.00034 0.00000 -0.00004 -0.00057 2.08490 A7 2.00811 0.00024 0.00000 0.00425 0.00439 2.01249 A8 2.07387 0.00028 0.00000 0.02194 0.02194 2.09581 A9 1.57314 -0.00033 0.00000 0.00681 0.00633 1.57948 A10 2.12545 -0.00064 0.00000 -0.03014 -0.03030 2.09515 A11 1.56846 -0.00033 0.00000 0.00136 0.00141 1.56987 A12 1.91952 0.00093 0.00000 0.00284 0.00295 1.92247 A13 1.41481 -0.00001 0.00000 -0.01750 -0.01784 1.39696 A14 2.07391 0.00028 0.00000 0.02193 0.02193 2.09583 A15 2.12542 -0.00064 0.00000 -0.03015 -0.03031 2.09511 A16 1.91941 0.00094 0.00000 0.00289 0.00299 1.92240 A17 2.00812 0.00024 0.00000 0.00425 0.00439 2.01250 A18 1.57300 -0.00033 0.00000 0.00687 0.00640 1.57940 A19 1.56868 -0.00033 0.00000 0.00130 0.00135 1.57003 A20 1.41432 -0.00001 0.00000 -0.01731 -0.01765 1.39666 A21 1.74531 -0.00027 0.00000 -0.00598 -0.00615 1.73916 A22 2.12428 0.00020 0.00000 -0.00820 -0.00839 2.11589 A23 2.08761 -0.00031 0.00000 0.00108 0.00060 2.08820 A24 1.55444 -0.00049 0.00000 -0.01100 -0.01108 1.54336 A25 1.72305 0.00108 0.00000 0.05855 0.05866 1.78171 A26 2.01492 0.00001 0.00000 -0.00757 -0.00791 2.00701 A27 1.27710 -0.00088 0.00000 -0.06309 -0.06269 1.21441 A28 1.74518 -0.00027 0.00000 -0.00590 -0.00607 1.73911 A29 2.08763 -0.00031 0.00000 0.00106 0.00057 2.08819 A30 2.12427 0.00020 0.00000 -0.00819 -0.00838 2.11589 A31 1.72307 0.00108 0.00000 0.05859 0.05870 1.78177 A32 1.55451 -0.00049 0.00000 -0.01104 -0.01112 1.54339 A33 2.01493 0.00001 0.00000 -0.00759 -0.00792 2.00701 A34 1.27681 -0.00088 0.00000 -0.06299 -0.06260 1.21422 D1 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00003 D2 -3.00403 0.00114 0.00000 0.04716 0.04703 -2.95700 D3 3.00423 -0.00114 0.00000 -0.04726 -0.04713 2.95710 D4 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D5 -1.02926 0.00082 0.00000 -0.00137 -0.00132 -1.03057 D6 0.63108 0.00011 0.00000 -0.02026 -0.02028 0.61080 D7 -2.88108 -0.00020 0.00000 -0.06826 -0.06835 -2.94943 D8 1.97346 -0.00037 0.00000 -0.04936 -0.04931 1.92415 D9 -2.64939 -0.00108 0.00000 -0.06826 -0.06827 -2.71766 D10 0.12164 -0.00139 0.00000 -0.11626 -0.11634 0.00530 D11 1.02945 -0.00082 0.00000 0.00122 0.00117 1.03062 D12 2.88121 0.00020 0.00000 0.06820 0.06829 2.94950 D13 -0.63089 -0.00011 0.00000 0.02011 0.02012 -0.61077 D14 -1.97341 0.00037 0.00000 0.04939 0.04934 -1.92407 D15 -0.12164 0.00140 0.00000 0.11637 0.11646 -0.00518 D16 2.64944 0.00108 0.00000 0.06828 0.06829 2.71773 D17 1.22729 -0.00034 0.00000 0.00486 0.00536 1.23265 D18 -2.32788 -0.00056 0.00000 0.00045 0.00110 -2.32678 D19 -0.34501 0.00018 0.00000 -0.00328 -0.00230 -0.34731 D20 0.00033 0.00000 0.00000 -0.00015 -0.00015 0.00018 D21 2.71342 -0.00024 0.00000 -0.00940 -0.00945 2.70397 D22 -1.77458 -0.00032 0.00000 -0.02116 -0.02102 -1.79561 D23 -2.71272 0.00024 0.00000 0.00904 0.00909 -2.70362 D24 0.00037 0.00000 0.00000 -0.00020 -0.00020 0.00017 D25 1.79556 -0.00008 0.00000 -0.01196 -0.01178 1.78378 D26 1.77547 0.00032 0.00000 0.02075 0.02062 1.79609 D27 -1.79462 0.00008 0.00000 0.01150 0.01132 -1.78330 D28 0.00056 0.00000 0.00000 -0.00025 -0.00025 0.00031 D29 2.99981 0.00043 0.00000 0.03005 0.02997 3.02978 D30 0.86930 0.00034 0.00000 0.04113 0.04112 0.91041 D31 -1.14848 0.00035 0.00000 0.04734 0.04761 -1.10086 D32 -1.27527 0.00067 0.00000 0.03429 0.03437 -1.24090 D33 2.87740 0.00058 0.00000 0.04538 0.04552 2.92292 D34 0.85963 0.00059 0.00000 0.05159 0.05201 0.91164 D35 0.88935 0.00005 0.00000 0.00269 0.00264 0.89199 D36 -1.24117 -0.00003 0.00000 0.01377 0.01379 -1.22738 D37 3.02424 -0.00002 0.00000 0.01998 0.02029 3.04453 D38 0.75210 0.00028 0.00000 0.02327 0.02293 0.77503 D39 2.32812 0.00056 0.00000 -0.00059 -0.00123 2.32689 D40 -1.22700 0.00034 0.00000 -0.00505 -0.00555 -1.23255 D41 0.34524 -0.00018 0.00000 0.00314 0.00217 0.34741 D42 -0.89033 -0.00005 0.00000 -0.00223 -0.00218 -0.89251 D43 -3.02521 0.00002 0.00000 -0.01953 -0.01983 -3.04504 D44 1.24018 0.00003 0.00000 -0.01330 -0.01332 1.22686 D45 -3.00075 -0.00043 0.00000 -0.02961 -0.02953 -3.03028 D46 1.14756 -0.00035 0.00000 -0.04691 -0.04718 1.10037 D47 -0.87024 -0.00034 0.00000 -0.04068 -0.04067 -0.91091 D48 1.27433 -0.00067 0.00000 -0.03386 -0.03393 1.24039 D49 -0.86056 -0.00059 0.00000 -0.05116 -0.05158 -0.91214 D50 -2.87835 -0.00058 0.00000 -0.04493 -0.04507 -2.92342 D51 -0.75278 -0.00028 0.00000 -0.02292 -0.02258 -0.77536 D52 1.50399 0.00012 0.00000 0.01705 0.01711 1.52111 D53 -0.36025 -0.00015 0.00000 -0.01363 -0.01413 -0.37438 D54 -1.98576 -0.00012 0.00000 -0.02832 -0.02832 -2.01408 D55 -1.50360 -0.00013 0.00000 -0.01730 -0.01736 -1.52096 D56 0.36050 0.00014 0.00000 0.01350 0.01400 0.37450 D57 1.98610 0.00012 0.00000 0.02816 0.02817 2.01427 Item Value Threshold Converged? Maximum Force 0.008211 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.099558 0.001800 NO RMS Displacement 0.025530 0.001200 NO Predicted change in Energy=-9.216788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698591 1.278765 -0.169244 2 6 0 0.699389 1.278337 -0.169116 3 1 0 -1.218209 1.930168 -0.890214 4 1 0 1.219537 1.929443 -0.889969 5 6 0 -0.692812 -1.431462 -0.354797 6 1 0 -1.244182 -2.040492 0.376601 7 1 0 -1.243218 -1.189722 -1.275109 8 6 0 0.691977 -1.431791 -0.354969 9 1 0 1.243263 -2.041204 0.376173 10 1 0 1.242229 -1.190152 -1.275396 11 6 0 -1.422070 0.342526 0.544978 12 1 0 -1.063950 -0.037563 1.513526 13 1 0 -2.506107 0.253889 0.383181 14 6 0 1.422153 0.341596 0.545180 15 1 0 2.506175 0.252351 0.383628 16 1 0 1.063594 -0.038359 1.513620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397980 0.000000 3 H 1.101874 2.149895 0.000000 4 H 2.149893 1.101873 2.437746 0.000000 5 C 2.716578 3.052165 3.444310 3.903738 0.000000 6 H 3.407797 3.884571 4.167930 4.840919 1.099940 7 H 2.759164 3.329903 3.143642 3.992830 1.099254 8 C 3.052095 2.716503 3.903596 3.444189 1.384789 9 H 3.884646 3.407710 4.840906 4.167699 2.157426 10 H 3.329550 2.758979 3.992307 3.143397 2.156413 11 C 1.382056 2.426162 2.149871 3.399334 2.118595 12 H 2.167470 2.769881 3.110262 3.854895 2.360366 13 H 2.150038 3.410239 2.467819 4.278881 2.583227 14 C 2.426158 1.382060 3.399328 2.149876 2.902890 15 H 3.410237 2.150035 4.278876 2.467818 3.689718 16 H 2.769863 2.167471 3.854885 3.110273 2.918335 6 7 8 9 10 6 H 0.000000 7 H 1.857944 0.000000 8 C 2.157411 2.156440 0.000000 9 H 2.487445 3.103923 1.099941 0.000000 10 H 3.103934 2.485447 1.099250 1.857948 0.000000 11 C 2.395573 2.385894 2.902981 3.579757 3.572303 12 H 2.310153 3.022597 2.918634 3.260580 3.798027 13 H 2.618527 2.535513 3.689732 4.396053 4.345820 14 C 3.579399 3.572477 2.118567 2.395475 2.386026 15 H 4.395720 4.346140 2.583249 2.618282 2.535890 16 H 3.259935 3.797898 2.360377 2.310293 3.022771 11 12 13 14 15 11 C 0.000000 12 H 1.100365 0.000000 13 H 1.099623 1.855382 0.000000 14 C 2.844224 2.694841 3.932578 0.000000 15 H 3.932592 3.755864 5.012283 1.099621 0.000000 16 H 2.694785 2.127545 3.755805 1.100366 1.855379 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 1.258463 0.698913 -0.279094 2 6 0 1.258400 -0.699067 -0.279012 3 1 0 1.851100 1.218724 -1.048966 4 1 0 1.851014 -1.219022 -1.048803 5 6 0 -1.457964 0.692444 -0.251224 6 1 0 -2.007811 1.243630 0.525778 7 1 0 -1.289388 1.242946 -1.187647 8 6 0 -1.457955 -0.692345 -0.251449 9 1 0 -2.007925 -1.243814 0.525264 10 1 0 -1.289210 -1.242500 -1.188041 11 6 0 0.381024 1.422125 0.506492 12 1 0 0.078266 1.063871 1.501879 13 1 0 0.279680 2.506145 0.352218 14 6 0 0.380833 -1.422099 0.506604 15 1 0 0.279451 -2.506137 0.352498 16 1 0 0.078019 -1.063673 1.501913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3632940 3.8590565 2.4413811 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1252414441 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000160 0.000005 Ang= -0.02 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) = 0.111737987523 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853289 -0.000785693 -0.000245377 2 6 -0.000854532 -0.000789155 -0.000245921 3 1 -0.000121089 0.000291956 0.000030592 4 1 0.000121989 0.000292545 0.000030927 5 6 0.002328266 0.000474596 -0.000355254 6 1 0.000162852 -0.000017948 0.000098406 7 1 0.000099289 -0.000596183 -0.000586029 8 6 -0.002331333 0.000477912 -0.000352204 9 1 -0.000163801 -0.000016787 0.000099437 10 1 -0.000095257 -0.000596006 -0.000586759 11 6 0.000770017 0.001079530 0.000466342 12 1 0.000020590 0.000085786 0.000289854 13 1 0.000474993 -0.000534435 0.000301720 14 6 -0.000770658 0.001085041 0.000464704 15 1 -0.000474481 -0.000536640 0.000299609 16 1 -0.000020135 0.000085481 0.000289953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331333 RMS 0.000668077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969108 RMS 0.000415899 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05542 0.00204 0.00505 0.00769 0.00807 Eigenvalues --- 0.00940 0.01666 0.01839 0.01926 0.01994 Eigenvalues --- 0.02097 0.02341 0.02442 0.02942 0.03648 Eigenvalues --- 0.03687 0.03863 0.03925 0.04589 0.04690 Eigenvalues --- 0.05438 0.05548 0.06611 0.06763 0.07070 Eigenvalues --- 0.10822 0.11435 0.13667 0.35388 0.35659 Eigenvalues --- 0.35833 0.36643 0.39478 0.39481 0.42098 Eigenvalues --- 0.42342 0.42594 0.43005 0.52852 0.60021 Eigenvalues --- 0.71232 1.05090 Eigenvectors required to have negative eigenvalues: R13 R9 D23 D21 D9 1 -0.51033 -0.51031 0.17546 -0.17530 0.15884 D16 D13 D6 R10 R14 1 -0.15875 -0.15417 0.15413 -0.14994 -0.14994 RFO step: Lambda0=1.474160256D-06 Lambda=-3.52273028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02416086 RMS(Int)= 0.00043720 Iteration 2 RMS(Cart)= 0.00052936 RMS(Int)= 0.00016046 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 -0.00162 0.00000 -0.00203 -0.00220 2.63960 R2 2.08224 0.00021 0.00000 -0.00049 -0.00049 2.08175 R3 2.61171 -0.00069 0.00000 -0.00017 -0.00026 2.61144 R4 2.08224 0.00021 0.00000 -0.00048 -0.00048 2.08176 R5 2.61172 -0.00069 0.00000 -0.00017 -0.00026 2.61146 R6 2.07859 -0.00001 0.00000 0.00064 0.00064 2.07923 R7 2.07729 0.00013 0.00000 0.00166 0.00174 2.07903 R8 2.61687 -0.00297 0.00000 -0.00234 -0.00217 2.61470 R9 4.00356 0.00022 0.00000 -0.00462 -0.00476 3.99880 R10 4.79143 0.00013 0.00000 0.05515 0.05535 4.84677 R11 2.07859 -0.00001 0.00000 0.00064 0.00064 2.07923 R12 2.07728 0.00013 0.00000 0.00166 0.00173 2.07902 R13 4.00351 0.00022 0.00000 -0.00456 -0.00470 3.99881 R14 4.79214 0.00013 0.00000 0.05438 0.05457 4.84671 R15 2.07939 0.00023 0.00000 0.00114 0.00114 2.08053 R16 2.07799 -0.00036 0.00000 -0.00257 -0.00272 2.07527 R17 2.07798 -0.00036 0.00000 -0.00257 -0.00272 2.07527 R18 2.07939 0.00023 0.00000 0.00114 0.00114 2.08053 A1 2.06215 0.00025 0.00000 0.01016 0.01031 2.07246 A2 2.12143 -0.00046 0.00000 -0.01727 -0.01770 2.10373 A3 2.08490 0.00024 0.00000 0.00900 0.00919 2.09409 A4 2.06215 0.00025 0.00000 0.01014 0.01030 2.07245 A5 2.12142 -0.00046 0.00000 -0.01723 -0.01766 2.10376 A6 2.08490 0.00024 0.00000 0.00897 0.00916 2.09407 A7 2.01249 0.00005 0.00000 -0.00284 -0.00284 2.00966 A8 2.09581 -0.00037 0.00000 -0.00371 -0.00387 2.09194 A9 1.57948 -0.00001 0.00000 -0.00928 -0.00919 1.57029 A10 2.09515 0.00027 0.00000 0.00191 0.00204 2.09720 A11 1.56987 0.00038 0.00000 0.03069 0.03072 1.60059 A12 1.92247 -0.00021 0.00000 -0.00980 -0.01016 1.91231 A13 1.39696 -0.00044 0.00000 -0.03595 -0.03581 1.36115 A14 2.09583 -0.00037 0.00000 -0.00372 -0.00387 2.09196 A15 2.09511 0.00027 0.00000 0.00192 0.00205 2.09717 A16 1.92240 -0.00021 0.00000 -0.00974 -0.01009 1.91231 A17 2.01250 0.00005 0.00000 -0.00284 -0.00284 2.00966 A18 1.57940 -0.00001 0.00000 -0.00915 -0.00906 1.57034 A19 1.57003 0.00038 0.00000 0.03050 0.03053 1.60056 A20 1.39666 -0.00044 0.00000 -0.03558 -0.03544 1.36122 A21 1.73916 0.00014 0.00000 -0.01526 -0.01556 1.72360 A22 2.11589 0.00012 0.00000 -0.00322 -0.00312 2.11277 A23 2.08820 0.00005 0.00000 0.01239 0.01235 2.10055 A24 1.54336 0.00023 0.00000 0.01933 0.01938 1.56273 A25 1.78171 -0.00043 0.00000 -0.00958 -0.00938 1.77233 A26 2.00701 -0.00014 0.00000 -0.00708 -0.00706 1.99995 A27 1.21441 0.00042 0.00000 0.00182 0.00152 1.21593 A28 1.73911 0.00014 0.00000 -0.01517 -0.01546 1.72364 A29 2.08819 0.00005 0.00000 0.01237 0.01233 2.10052 A30 2.11589 0.00012 0.00000 -0.00321 -0.00312 2.11277 A31 1.78177 -0.00043 0.00000 -0.00959 -0.00939 1.77238 A32 1.54339 0.00023 0.00000 0.01926 0.01930 1.56269 A33 2.00701 -0.00014 0.00000 -0.00708 -0.00706 1.99995 A34 1.21422 0.00042 0.00000 0.00201 0.00172 1.21593 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.95700 -0.00021 0.00000 -0.01280 -0.01258 -2.96958 D3 2.95710 0.00021 0.00000 0.01275 0.01253 2.96963 D4 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D5 -1.03057 -0.00042 0.00000 -0.03502 -0.03473 -1.06530 D6 0.61080 -0.00003 0.00000 -0.02219 -0.02201 0.58880 D7 -2.94943 -0.00001 0.00000 -0.01800 -0.01756 -2.96698 D8 1.92415 -0.00020 0.00000 -0.02200 -0.02195 1.90220 D9 -2.71766 0.00018 0.00000 -0.00917 -0.00923 -2.72689 D10 0.00530 0.00021 0.00000 -0.00498 -0.00478 0.00052 D11 1.03062 0.00042 0.00000 0.03488 0.03459 1.06521 D12 2.94950 0.00001 0.00000 0.01791 0.01747 2.96697 D13 -0.61077 0.00003 0.00000 0.02208 0.02190 -0.58887 D14 -1.92407 0.00020 0.00000 0.02187 0.02182 -1.90225 D15 -0.00518 -0.00021 0.00000 0.00490 0.00470 -0.00049 D16 2.71773 -0.00018 0.00000 0.00907 0.00912 2.72686 D17 1.23265 0.00015 0.00000 -0.00157 -0.00160 1.23105 D18 -2.32678 -0.00008 0.00000 -0.01403 -0.01399 -2.34077 D19 -0.34731 -0.00002 0.00000 -0.00581 -0.00586 -0.35317 D20 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D21 2.70397 -0.00012 0.00000 -0.01296 -0.01284 2.69112 D22 -1.79561 0.00035 0.00000 0.01986 0.01986 -1.77575 D23 -2.70362 0.00012 0.00000 0.01256 0.01244 -2.69118 D24 0.00017 0.00000 0.00000 -0.00021 -0.00021 -0.00004 D25 1.78378 0.00047 0.00000 0.03261 0.03249 1.81627 D26 1.79609 -0.00035 0.00000 -0.02046 -0.02045 1.77564 D27 -1.78330 -0.00047 0.00000 -0.03322 -0.03310 -1.81640 D28 0.00031 0.00000 0.00000 -0.00040 -0.00040 -0.00009 D29 3.02978 0.00010 0.00000 0.02450 0.02449 3.05428 D30 0.91041 -0.00007 0.00000 0.02534 0.02542 0.93583 D31 -1.10086 0.00006 0.00000 0.02895 0.02907 -1.07179 D32 -1.24090 0.00015 0.00000 0.02191 0.02184 -1.21906 D33 2.92292 -0.00002 0.00000 0.02276 0.02276 2.94568 D34 0.91164 0.00011 0.00000 0.02637 0.02642 0.93806 D35 0.89199 0.00056 0.00000 0.03503 0.03500 0.92699 D36 -1.22738 0.00039 0.00000 0.03588 0.03593 -1.19146 D37 3.04453 0.00052 0.00000 0.03949 0.03958 3.08411 D38 0.77503 0.00012 0.00000 0.01516 0.01506 0.79010 D39 2.32689 0.00008 0.00000 0.01384 0.01380 2.34070 D40 -1.23255 -0.00014 0.00000 0.00137 0.00140 -1.23115 D41 0.34741 0.00002 0.00000 0.00567 0.00572 0.35312 D42 -0.89251 -0.00056 0.00000 -0.03433 -0.03430 -0.92680 D43 -3.04504 -0.00052 0.00000 -0.03879 -0.03889 -3.08392 D44 1.22686 -0.00039 0.00000 -0.03517 -0.03522 1.19164 D45 -3.03028 -0.00010 0.00000 -0.02386 -0.02385 -3.05413 D46 1.10037 -0.00006 0.00000 -0.02832 -0.02844 1.07193 D47 -0.91091 0.00007 0.00000 -0.02470 -0.02477 -0.93568 D48 1.24039 -0.00015 0.00000 -0.02127 -0.02119 1.21920 D49 -0.91214 -0.00011 0.00000 -0.02573 -0.02578 -0.93792 D50 -2.92342 0.00002 0.00000 -0.02211 -0.02211 -2.94554 D51 -0.77536 -0.00012 0.00000 -0.01472 -0.01462 -0.78999 D52 1.52111 -0.00008 0.00000 -0.02352 -0.02361 1.49749 D53 -0.37438 0.00001 0.00000 -0.00356 -0.00326 -0.37765 D54 -2.01408 0.00000 0.00000 -0.01905 -0.01890 -2.03298 D55 -1.52096 0.00008 0.00000 0.02326 0.02335 -1.49761 D56 0.37450 -0.00001 0.00000 0.00340 0.00310 0.37761 D57 2.01427 0.00000 0.00000 0.01880 0.01865 2.03292 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.098232 0.001800 NO RMS Displacement 0.024428 0.001200 NO Predicted change in Energy=-1.830843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698059 1.272222 -0.183113 2 6 0 0.698755 1.271824 -0.183062 3 1 0 -1.227598 1.911566 -0.907258 4 1 0 1.228701 1.910874 -0.907172 5 6 0 -0.692248 -1.418916 -0.371247 6 1 0 -1.240304 -2.027284 0.363695 7 1 0 -1.244860 -1.191572 -1.294999 8 6 0 0.691393 -1.419371 -0.371145 9 1 0 1.238957 -2.028078 0.363883 10 1 0 1.244257 -1.192423 -1.294836 11 6 0 -1.400449 0.343652 0.561267 12 1 0 -1.013529 -0.021503 1.525156 13 1 0 -2.486243 0.238012 0.435163 14 6 0 1.400600 0.342827 0.561313 15 1 0 2.486339 0.236611 0.435231 16 1 0 1.013464 -0.022112 1.525197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396814 0.000000 3 H 1.101616 2.155125 0.000000 4 H 2.155120 1.101618 2.456299 0.000000 5 C 2.697713 3.034862 3.415555 3.881335 0.000000 6 H 3.388180 3.865618 4.138842 4.818732 1.100280 7 H 2.757818 3.329018 3.127316 3.986738 1.100174 8 C 3.034898 2.697769 3.881376 3.415634 1.383642 9 H 3.865646 3.388262 4.818764 4.138965 2.154309 10 H 3.329113 2.757921 3.986857 3.127455 2.157399 11 C 1.381917 2.412921 2.155179 3.394838 2.116076 12 H 2.165971 2.742740 3.114357 3.831174 2.377463 13 H 2.156260 3.405170 2.487381 4.289655 2.571794 14 C 2.412948 1.381924 3.394858 2.155172 2.890229 15 H 3.405178 2.156249 4.289648 2.487339 3.673499 16 H 2.742798 2.165978 3.831228 3.114351 2.908095 6 7 8 9 10 6 H 0.000000 7 H 1.857338 0.000000 8 C 2.154299 2.157423 0.000000 9 H 2.479262 3.101770 1.100280 0.000000 10 H 3.101736 2.489117 1.100168 1.857336 0.000000 11 C 2.384537 2.413886 2.890232 3.553945 3.577585 12 H 2.328857 3.062001 2.908049 3.232428 3.797500 13 H 2.586317 2.564801 3.673476 4.360890 4.353811 14 C 3.553991 3.577532 2.116080 2.384596 2.413861 15 H 4.360987 4.353763 2.571837 2.586478 2.564769 16 H 3.232533 3.797522 2.377430 2.328819 3.061940 11 12 13 14 15 11 C 0.000000 12 H 1.100967 0.000000 13 H 1.098186 1.850492 0.000000 14 C 2.801049 2.624833 3.890302 0.000000 15 H 3.890304 3.674729 4.972583 1.098184 0.000000 16 H 2.624866 2.026993 3.674751 1.100967 1.850493 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 1.247330 0.698361 -0.298683 2 6 0 1.247276 -0.698454 -0.298681 3 1 0 1.821847 1.228085 -1.075136 4 1 0 1.821761 -1.228214 -1.075137 5 6 0 -1.450013 0.691893 -0.254498 6 1 0 -1.993001 1.239771 0.530110 7 1 0 -1.303152 1.244596 -1.194357 8 6 0 -1.450122 -0.691748 -0.254440 9 1 0 -1.993176 -1.239491 0.530217 10 1 0 -1.303382 -1.244521 -1.194270 11 6 0 0.386102 1.400492 0.522897 12 1 0 0.105355 1.013445 1.514615 13 1 0 0.269737 2.486266 0.406418 14 6 0 0.385964 -1.400557 0.522846 15 1 0 0.269553 -2.486317 0.406310 16 1 0 0.105243 -1.013548 1.514586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3954063 3.8698395 2.4805933 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3753639211 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000006 -0.002906 0.000003 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111813701338 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166195 0.001384439 -0.000388203 2 6 0.000174918 0.001379428 -0.000393874 3 1 0.000049109 -0.000119655 0.000224774 4 1 -0.000049795 -0.000119775 0.000225303 5 6 -0.000919182 0.000324139 0.000725285 6 1 -0.000058598 -0.000270612 -0.000039048 7 1 0.000397407 0.000302898 0.000443821 8 6 0.000916158 0.000327267 0.000720720 9 1 0.000057253 -0.000268872 -0.000038634 10 1 -0.000392526 0.000304261 0.000440550 11 6 -0.001453226 -0.001654737 -0.000707299 12 1 -0.000670510 -0.000196078 0.000154063 13 1 -0.000377486 0.000226974 -0.000406944 14 6 0.001443753 -0.001647461 -0.000707141 15 1 0.000378754 0.000224140 -0.000407263 16 1 0.000670166 -0.000196356 0.000153890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654737 RMS 0.000656603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809703 RMS 0.000513272 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05570 0.00204 0.00443 0.00769 0.00811 Eigenvalues --- 0.00940 0.01665 0.01837 0.01927 0.01994 Eigenvalues --- 0.02340 0.02352 0.02670 0.02938 0.03652 Eigenvalues --- 0.03683 0.03861 0.04098 0.04588 0.04690 Eigenvalues --- 0.05464 0.05549 0.06617 0.06763 0.07588 Eigenvalues --- 0.10876 0.11467 0.13633 0.35466 0.35677 Eigenvalues --- 0.35846 0.36641 0.39398 0.39399 0.42102 Eigenvalues --- 0.42342 0.42579 0.42982 0.52896 0.59918 Eigenvalues --- 0.71372 1.05243 Eigenvectors required to have negative eigenvalues: R9 R13 D21 D23 D54 1 -0.51045 -0.51045 -0.17920 0.17919 -0.15117 D57 D9 D16 D13 D6 1 0.15111 0.15095 -0.15091 -0.14521 0.14512 RFO step: Lambda0=1.377446036D-05 Lambda=-3.49909128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01652675 RMS(Int)= 0.00019053 Iteration 2 RMS(Cart)= 0.00021816 RMS(Int)= 0.00006361 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63960 0.00181 0.00000 0.00107 0.00102 2.64061 R2 2.08175 -0.00024 0.00000 0.00050 0.00050 2.08225 R3 2.61144 0.00180 0.00000 -0.00005 -0.00008 2.61137 R4 2.08176 -0.00024 0.00000 0.00050 0.00050 2.08225 R5 2.61146 0.00179 0.00000 -0.00007 -0.00009 2.61137 R6 2.07923 0.00015 0.00000 -0.00023 -0.00023 2.07900 R7 2.07903 -0.00034 0.00000 -0.00080 -0.00078 2.07825 R8 2.61470 0.00139 0.00000 -0.00028 -0.00023 2.61447 R9 3.99880 -0.00041 0.00000 0.00701 0.00694 4.00574 R10 4.84677 -0.00008 0.00000 -0.03165 -0.03157 4.81520 R11 2.07923 0.00015 0.00000 -0.00023 -0.00023 2.07900 R12 2.07902 -0.00033 0.00000 -0.00079 -0.00077 2.07825 R13 3.99881 -0.00041 0.00000 0.00699 0.00692 4.00573 R14 4.84671 -0.00008 0.00000 -0.03141 -0.03133 4.81538 R15 2.08053 -0.00004 0.00000 -0.00044 -0.00044 2.08009 R16 2.07527 0.00019 0.00000 0.00115 0.00111 2.07639 R17 2.07527 0.00019 0.00000 0.00115 0.00111 2.07638 R18 2.08053 -0.00004 0.00000 -0.00044 -0.00044 2.08009 A1 2.07246 -0.00033 0.00000 -0.00679 -0.00672 2.06574 A2 2.10373 0.00064 0.00000 0.01243 0.01225 2.11598 A3 2.09409 -0.00037 0.00000 -0.00647 -0.00639 2.08770 A4 2.07245 -0.00033 0.00000 -0.00677 -0.00670 2.06574 A5 2.10376 0.00063 0.00000 0.01238 0.01221 2.11597 A6 2.09407 -0.00037 0.00000 -0.00643 -0.00635 2.08772 A7 2.00966 0.00014 0.00000 0.00228 0.00226 2.01192 A8 2.09194 0.00049 0.00000 0.00213 0.00209 2.09403 A9 1.57029 -0.00006 0.00000 0.00310 0.00314 1.57342 A10 2.09720 -0.00075 0.00000 -0.00236 -0.00229 2.09490 A11 1.60059 -0.00037 0.00000 -0.01486 -0.01485 1.58574 A12 1.91231 0.00071 0.00000 0.00695 0.00681 1.91912 A13 1.36115 0.00040 0.00000 0.01891 0.01894 1.38009 A14 2.09196 0.00049 0.00000 0.00211 0.00208 2.09404 A15 2.09717 -0.00074 0.00000 -0.00234 -0.00227 2.09489 A16 1.91231 0.00071 0.00000 0.00696 0.00681 1.91912 A17 2.00966 0.00014 0.00000 0.00228 0.00226 2.01193 A18 1.57034 -0.00006 0.00000 0.00301 0.00305 1.57339 A19 1.60056 -0.00037 0.00000 -0.01480 -0.01478 1.58578 A20 1.36122 0.00040 0.00000 0.01876 0.01878 1.38000 A21 1.72360 -0.00031 0.00000 0.00955 0.00941 1.73301 A22 2.11277 0.00007 0.00000 0.00345 0.00348 2.11625 A23 2.10055 0.00003 0.00000 -0.00555 -0.00552 2.09503 A24 1.56273 -0.00028 0.00000 -0.01061 -0.01060 1.55214 A25 1.77233 0.00056 0.00000 0.00142 0.00149 1.77382 A26 1.99995 -0.00008 0.00000 0.00190 0.00188 2.00183 A27 1.21593 -0.00056 0.00000 0.00353 0.00343 1.21936 A28 1.72364 -0.00031 0.00000 0.00947 0.00933 1.73297 A29 2.10052 0.00003 0.00000 -0.00550 -0.00547 2.09505 A30 2.11277 0.00007 0.00000 0.00344 0.00347 2.11624 A31 1.77238 0.00056 0.00000 0.00138 0.00144 1.77382 A32 1.56269 -0.00028 0.00000 -0.01055 -0.01054 1.55216 A33 1.99995 -0.00008 0.00000 0.00189 0.00187 2.00182 A34 1.21593 -0.00055 0.00000 0.00348 0.00338 1.21932 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96958 0.00045 0.00000 0.00610 0.00619 -2.96339 D3 2.96963 -0.00045 0.00000 -0.00617 -0.00626 2.96337 D4 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D5 -1.06530 0.00099 0.00000 0.02233 0.02246 -1.04284 D6 0.58880 0.00048 0.00000 0.01636 0.01643 0.60522 D7 -2.96698 0.00051 0.00000 0.01620 0.01637 -2.95061 D8 1.90220 0.00054 0.00000 0.01608 0.01611 1.91831 D9 -2.72689 0.00003 0.00000 0.01011 0.01009 -2.71680 D10 0.00052 0.00005 0.00000 0.00996 0.01003 0.01055 D11 1.06521 -0.00099 0.00000 -0.02218 -0.02230 1.04290 D12 2.96697 -0.00050 0.00000 -0.01614 -0.01631 2.95066 D13 -0.58887 -0.00048 0.00000 -0.01622 -0.01629 -0.60517 D14 -1.90225 -0.00054 0.00000 -0.01601 -0.01603 -1.91828 D15 -0.00049 -0.00005 0.00000 -0.00997 -0.01004 -0.01053 D16 2.72686 -0.00003 0.00000 -0.01005 -0.01003 2.71683 D17 1.23105 -0.00021 0.00000 0.00034 0.00036 1.23141 D18 -2.34077 -0.00036 0.00000 0.00585 0.00592 -2.33485 D19 -0.35317 0.00003 0.00000 0.00381 0.00382 -0.34935 D20 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D21 2.69112 -0.00027 0.00000 0.00582 0.00588 2.69701 D22 -1.77575 -0.00063 0.00000 -0.00931 -0.00930 -1.78505 D23 -2.69118 0.00027 0.00000 -0.00567 -0.00573 -2.69691 D24 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D25 1.81627 -0.00036 0.00000 -0.01504 -0.01510 1.80117 D26 1.77564 0.00063 0.00000 0.00955 0.00955 1.78518 D27 -1.81640 0.00036 0.00000 0.01531 0.01536 -1.80104 D28 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D29 3.05428 -0.00023 0.00000 -0.01791 -0.01791 3.03637 D30 0.93583 -0.00022 0.00000 -0.02035 -0.02032 0.91551 D31 -1.07179 -0.00012 0.00000 -0.02006 -0.02004 -1.09182 D32 -1.21906 -0.00010 0.00000 -0.01573 -0.01574 -1.23480 D33 2.94568 -0.00009 0.00000 -0.01817 -0.01815 2.92753 D34 0.93806 0.00001 0.00000 -0.01788 -0.01787 0.92020 D35 0.92699 -0.00089 0.00000 -0.02304 -0.02305 0.90394 D36 -1.19146 -0.00088 0.00000 -0.02548 -0.02546 -1.21692 D37 3.08411 -0.00078 0.00000 -0.02520 -0.02518 3.05894 D38 0.79010 -0.00006 0.00000 -0.01011 -0.01016 0.77994 D39 2.34070 0.00036 0.00000 -0.00572 -0.00579 2.33491 D40 -1.23115 0.00021 0.00000 -0.00019 -0.00021 -1.23136 D41 0.35312 -0.00003 0.00000 -0.00373 -0.00374 0.34938 D42 -0.92680 0.00089 0.00000 0.02269 0.02270 -0.90410 D43 -3.08392 0.00078 0.00000 0.02484 0.02482 -3.05910 D44 1.19164 0.00088 0.00000 0.02513 0.02511 1.21675 D45 -3.05413 0.00023 0.00000 0.01761 0.01761 -3.03652 D46 1.07193 0.00012 0.00000 0.01976 0.01973 1.09166 D47 -0.93568 0.00022 0.00000 0.02005 0.02002 -0.91566 D48 1.21920 0.00010 0.00000 0.01543 0.01545 1.23465 D49 -0.93792 -0.00001 0.00000 0.01758 0.01756 -0.92036 D50 -2.94554 0.00009 0.00000 0.01787 0.01785 -2.92769 D51 -0.78999 0.00006 0.00000 0.00988 0.00992 -0.78006 D52 1.49749 -0.00002 0.00000 0.01357 0.01352 1.51102 D53 -0.37765 -0.00003 0.00000 0.00311 0.00321 -0.37444 D54 -2.03298 0.00004 0.00000 0.01392 0.01398 -2.01900 D55 -1.49761 0.00002 0.00000 -0.01338 -0.01333 -1.51094 D56 0.37761 0.00003 0.00000 -0.00303 -0.00313 0.37448 D57 2.03292 -0.00004 0.00000 -0.01380 -0.01386 2.01907 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.068576 0.001800 NO RMS Displacement 0.016424 0.001200 NO Predicted change in Energy=-1.709362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698298 1.277340 -0.173404 2 6 0 0.699055 1.276915 -0.173360 3 1 0 -1.221448 1.925901 -0.894394 4 1 0 1.222651 1.925158 -0.894311 5 6 0 -0.692186 -1.427016 -0.361714 6 1 0 -1.242078 -2.033640 0.373119 7 1 0 -1.242499 -1.195357 -1.285277 8 6 0 0.691332 -1.427394 -0.361730 9 1 0 1.240915 -2.034352 0.373059 10 1 0 1.241739 -1.195992 -1.285300 11 6 0 -1.415212 0.344230 0.551110 12 1 0 -1.049818 -0.030279 1.519534 13 1 0 -2.498985 0.244936 0.399830 14 6 0 1.415338 0.343377 0.551227 15 1 0 2.499065 0.243420 0.400073 16 1 0 1.049608 -0.030917 1.519609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397353 0.000000 3 H 1.101882 2.151605 0.000000 4 H 2.151608 1.101881 2.444098 0.000000 5 C 2.710911 3.046682 3.435974 3.897092 0.000000 6 H 3.399555 3.876391 4.157521 4.832530 1.100160 7 H 2.765257 3.334385 3.145709 3.995927 1.099763 8 C 3.046658 2.710872 3.897056 3.435920 1.383518 9 H 3.876399 3.399511 4.832522 4.157436 2.155371 10 H 3.334280 2.765173 3.995786 3.145602 2.155562 11 C 1.381876 2.421752 2.151443 3.398072 2.119747 12 H 2.167827 2.762825 3.111775 3.848960 2.370204 13 H 2.153353 3.408956 2.476441 4.283517 2.576800 14 C 2.421742 1.381876 3.398064 2.151451 2.899898 15 H 3.408958 2.153363 4.283527 2.476471 3.681679 16 H 2.762789 2.167822 3.848927 3.111781 2.919300 6 7 8 9 10 6 H 0.000000 7 H 1.858224 0.000000 8 C 2.155368 2.155570 0.000000 9 H 2.482992 3.101827 1.100161 0.000000 10 H 3.101831 2.484237 1.099762 1.858226 0.000000 11 C 2.390799 2.402598 2.899906 3.569925 3.578278 12 H 2.316179 3.043271 2.919364 3.252409 3.804893 13 H 2.602391 2.548095 3.681682 4.379808 4.348442 14 C 3.569845 3.578344 2.119742 2.390766 2.402629 15 H 4.379712 4.348538 2.576793 2.602290 2.548187 16 H 3.252255 3.804873 2.370220 2.316231 3.043325 11 12 13 14 15 11 C 0.000000 12 H 1.100734 0.000000 13 H 1.098776 1.851908 0.000000 14 C 2.830550 2.674739 3.918486 0.000000 15 H 3.918487 3.731310 4.998050 1.098774 0.000000 16 H 2.674708 2.099426 3.731288 1.100735 1.851904 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 1.254661 0.698693 -0.286698 2 6 0 1.254680 -0.698660 -0.286694 3 1 0 1.841532 1.222068 -1.058582 4 1 0 1.841567 -1.222030 -1.058568 5 6 0 -1.456018 0.691727 -0.251845 6 1 0 -2.000292 1.241406 0.530441 7 1 0 -1.301312 1.242138 -1.191309 8 6 0 -1.455961 -0.691791 -0.251903 9 1 0 -2.000226 -1.241586 0.530308 10 1 0 -1.301165 -1.242099 -1.191412 11 6 0 0.384105 1.415291 0.512177 12 1 0 0.090667 1.049751 1.508114 13 1 0 0.272360 2.499036 0.369638 14 6 0 0.384155 -1.415259 0.512213 15 1 0 0.272440 -2.499014 0.369739 16 1 0 0.090697 -1.049674 1.508129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725693 3.8590825 2.4533520 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1868139840 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.001460 -0.000035 Ang= 0.17 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) = 0.111656108231 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195111 -0.000069841 -0.000028704 2 6 0.000194442 -0.000069078 -0.000023867 3 1 -0.000017124 0.000033123 0.000017229 4 1 0.000017260 0.000032796 0.000017435 5 6 0.000683529 0.000050154 -0.000038288 6 1 0.000009576 -0.000018723 0.000012756 7 1 0.000108522 -0.000005447 0.000086618 8 6 -0.000684174 0.000049487 -0.000037596 9 1 -0.000009903 -0.000018539 0.000012745 10 1 -0.000107321 -0.000005696 0.000086420 11 6 0.000218090 0.000019616 0.000046485 12 1 0.000103732 -0.000044052 -0.000022873 13 1 -0.000063954 0.000035447 -0.000074755 14 6 -0.000218654 0.000018794 0.000045454 15 1 0.000064585 0.000036070 -0.000076116 16 1 -0.000103494 -0.000044112 -0.000022944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684174 RMS 0.000159551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813799 RMS 0.000091518 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05561 0.00204 0.00764 0.00770 0.00827 Eigenvalues --- 0.00940 0.01666 0.01838 0.01887 0.01994 Eigenvalues --- 0.02341 0.02354 0.02675 0.02941 0.03669 Eigenvalues --- 0.03686 0.03864 0.04297 0.04597 0.04691 Eigenvalues --- 0.05458 0.05549 0.06622 0.06765 0.08028 Eigenvalues --- 0.10852 0.11462 0.13658 0.35486 0.35674 Eigenvalues --- 0.35857 0.36648 0.39455 0.39459 0.42113 Eigenvalues --- 0.42344 0.42593 0.42997 0.52974 0.59994 Eigenvalues --- 0.71492 1.05579 Eigenvectors required to have negative eigenvalues: R9 R13 D23 D21 D9 1 -0.50964 -0.50963 0.17886 -0.17885 0.15637 D16 D54 D57 D13 D6 1 -0.15634 -0.15130 0.15125 -0.14565 0.14557 RFO step: Lambda0=3.490213514D-09 Lambda=-3.06894647D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117699 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00003 0.00000 0.00014 0.00014 2.64075 R2 2.08225 0.00002 0.00000 -0.00007 -0.00007 2.08219 R3 2.61137 -0.00015 0.00000 -0.00011 -0.00011 2.61126 R4 2.08225 0.00002 0.00000 -0.00006 -0.00006 2.08219 R5 2.61137 -0.00015 0.00000 -0.00011 -0.00011 2.61126 R6 2.07900 0.00001 0.00000 0.00006 0.00006 2.07906 R7 2.07825 -0.00009 0.00000 -0.00029 -0.00029 2.07796 R8 2.61447 -0.00081 0.00000 -0.00061 -0.00061 2.61386 R9 4.00574 -0.00004 0.00000 -0.00063 -0.00063 4.00511 R10 4.81520 -0.00002 0.00000 -0.00087 -0.00087 4.81433 R11 2.07900 0.00001 0.00000 0.00006 0.00006 2.07907 R12 2.07825 -0.00009 0.00000 -0.00029 -0.00029 2.07796 R13 4.00573 -0.00004 0.00000 -0.00063 -0.00063 4.00510 R14 4.81538 -0.00002 0.00000 -0.00093 -0.00093 4.81445 R15 2.08009 0.00003 0.00000 0.00001 0.00001 2.08009 R16 2.07639 0.00006 0.00000 0.00018 0.00018 2.07656 R17 2.07638 0.00006 0.00000 0.00018 0.00018 2.07656 R18 2.08009 0.00003 0.00000 0.00000 0.00000 2.08009 A1 2.06574 0.00007 0.00000 0.00080 0.00080 2.06654 A2 2.11598 -0.00012 0.00000 -0.00099 -0.00099 2.11499 A3 2.08770 0.00005 0.00000 0.00046 0.00045 2.08816 A4 2.06574 0.00007 0.00000 0.00079 0.00079 2.06654 A5 2.11597 -0.00012 0.00000 -0.00096 -0.00096 2.11500 A6 2.08772 0.00005 0.00000 0.00043 0.00043 2.08815 A7 2.01192 0.00003 0.00000 0.00013 0.00013 2.01205 A8 2.09403 -0.00005 0.00000 -0.00002 -0.00002 2.09402 A9 1.57342 0.00001 0.00000 0.00080 0.00080 1.57422 A10 2.09490 0.00000 0.00000 -0.00009 -0.00009 2.09482 A11 1.58574 0.00000 0.00000 -0.00038 -0.00038 1.58536 A12 1.91912 0.00002 0.00000 -0.00043 -0.00043 1.91870 A13 1.38009 0.00002 0.00000 0.00029 0.00029 1.38038 A14 2.09404 -0.00005 0.00000 -0.00002 -0.00002 2.09402 A15 2.09489 0.00000 0.00000 -0.00008 -0.00008 2.09481 A16 1.91912 0.00002 0.00000 -0.00045 -0.00045 1.91867 A17 2.01193 0.00003 0.00000 0.00013 0.00013 2.01205 A18 1.57339 0.00001 0.00000 0.00083 0.00083 1.57423 A19 1.58578 0.00000 0.00000 -0.00038 -0.00038 1.58539 A20 1.38000 0.00002 0.00000 0.00034 0.00034 1.38034 A21 1.73301 0.00007 0.00000 0.00134 0.00135 1.73435 A22 2.11625 0.00003 0.00000 -0.00015 -0.00014 2.11610 A23 2.09503 -0.00010 0.00000 -0.00110 -0.00110 2.09393 A24 1.55214 -0.00007 0.00000 -0.00188 -0.00188 1.55026 A25 1.77382 0.00000 0.00000 0.00012 0.00012 1.77394 A26 2.00183 0.00006 0.00000 0.00142 0.00142 2.00324 A27 1.21936 -0.00003 0.00000 -0.00030 -0.00030 1.21906 A28 1.73297 0.00007 0.00000 0.00139 0.00139 1.73436 A29 2.09505 -0.00010 0.00000 -0.00114 -0.00114 2.09391 A30 2.11624 0.00003 0.00000 -0.00013 -0.00013 2.11610 A31 1.77382 0.00000 0.00000 0.00014 0.00014 1.77396 A32 1.55216 -0.00007 0.00000 -0.00191 -0.00191 1.55025 A33 2.00182 0.00006 0.00000 0.00143 0.00143 2.00325 A34 1.21932 -0.00003 0.00000 -0.00028 -0.00028 1.21903 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -2.96339 -0.00001 0.00000 -0.00170 -0.00170 -2.96509 D3 2.96337 0.00002 0.00000 0.00178 0.00178 2.96515 D4 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D5 -1.04284 0.00001 0.00000 -0.00005 -0.00005 -1.04290 D6 0.60522 -0.00001 0.00000 -0.00148 -0.00148 0.60374 D7 -2.95061 0.00000 0.00000 -0.00068 -0.00068 -2.95129 D8 1.91831 0.00003 0.00000 0.00177 0.00177 1.92009 D9 -2.71680 0.00000 0.00000 0.00034 0.00034 -2.71646 D10 0.01055 0.00001 0.00000 0.00114 0.00114 0.01169 D11 1.04290 -0.00001 0.00000 -0.00004 -0.00004 1.04286 D12 2.95066 0.00000 0.00000 0.00063 0.00063 2.95129 D13 -0.60517 0.00001 0.00000 0.00139 0.00139 -0.60377 D14 -1.91828 -0.00003 0.00000 -0.00181 -0.00181 -1.92009 D15 -0.01053 -0.00001 0.00000 -0.00114 -0.00114 -0.01167 D16 2.71683 0.00000 0.00000 -0.00037 -0.00037 2.71646 D17 1.23141 0.00000 0.00000 0.00055 0.00055 1.23196 D18 -2.33485 -0.00003 0.00000 0.00062 0.00062 -2.33424 D19 -0.34935 -0.00001 0.00000 -0.00016 -0.00016 -0.34950 D20 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D21 2.69701 -0.00001 0.00000 0.00007 0.00007 2.69708 D22 -1.78505 0.00000 0.00000 -0.00076 -0.00076 -1.78581 D23 -2.69691 0.00001 0.00000 -0.00012 -0.00012 -2.69704 D24 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D25 1.80117 0.00002 0.00000 -0.00086 -0.00086 1.80031 D26 1.78518 0.00000 0.00000 0.00069 0.00069 1.78587 D27 -1.80104 -0.00002 0.00000 0.00078 0.00078 -1.80026 D28 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00003 D29 3.03637 0.00005 0.00000 0.00084 0.00084 3.03721 D30 0.91551 0.00002 0.00000 0.00122 0.00122 0.91673 D31 -1.09182 -0.00003 0.00000 0.00017 0.00017 -1.09165 D32 -1.23480 0.00008 0.00000 0.00098 0.00098 -1.23382 D33 2.92753 0.00005 0.00000 0.00136 0.00136 2.92889 D34 0.92020 0.00000 0.00000 0.00032 0.00032 0.92051 D35 0.90394 0.00009 0.00000 0.00061 0.00061 0.90455 D36 -1.21692 0.00006 0.00000 0.00099 0.00099 -1.21592 D37 3.05894 0.00001 0.00000 -0.00005 -0.00005 3.05888 D38 0.77994 0.00000 0.00000 0.00030 0.00030 0.78024 D39 2.33491 0.00003 0.00000 -0.00068 -0.00068 2.33423 D40 -1.23136 0.00000 0.00000 -0.00062 -0.00062 -1.23198 D41 0.34938 0.00001 0.00000 0.00012 0.00012 0.34950 D42 -0.90410 -0.00009 0.00000 -0.00050 -0.00050 -0.90460 D43 -3.05910 -0.00001 0.00000 0.00018 0.00018 -3.05892 D44 1.21675 -0.00006 0.00000 -0.00087 -0.00087 1.21588 D45 -3.03652 -0.00005 0.00000 -0.00074 -0.00074 -3.03725 D46 1.09166 0.00003 0.00000 -0.00005 -0.00005 1.09161 D47 -0.91566 -0.00002 0.00000 -0.00111 -0.00111 -0.91677 D48 1.23465 -0.00008 0.00000 -0.00087 -0.00087 1.23377 D49 -0.92036 0.00000 0.00000 -0.00019 -0.00019 -0.92055 D50 -2.92769 -0.00005 0.00000 -0.00124 -0.00124 -2.92893 D51 -0.78006 0.00000 0.00000 -0.00019 -0.00019 -0.78025 D52 1.51102 0.00006 0.00000 0.00112 0.00112 1.51214 D53 -0.37444 0.00001 0.00000 -0.00016 -0.00016 -0.37459 D54 -2.01900 0.00007 0.00000 0.00157 0.00157 -2.01744 D55 -1.51094 -0.00006 0.00000 -0.00122 -0.00122 -1.51216 D56 0.37448 -0.00001 0.00000 0.00012 0.00012 0.37460 D57 2.01907 -0.00007 0.00000 -0.00162 -0.00162 2.01744 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.005339 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.532739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698348 1.277933 -0.174107 2 6 0 0.699078 1.277524 -0.174037 3 1 0 -1.222254 1.927581 -0.893514 4 1 0 1.223433 1.926877 -0.893383 5 6 0 -0.692023 -1.427624 -0.361113 6 1 0 -1.241945 -2.034347 0.373665 7 1 0 -1.242150 -1.195771 -1.284554 8 6 0 0.691172 -1.428035 -0.361101 9 1 0 1.240726 -2.035100 0.373671 10 1 0 1.241446 -1.196492 -1.284530 11 6 0 -1.414063 0.344174 0.550644 12 1 0 -1.046992 -0.031142 1.518125 13 1 0 -2.498008 0.245357 0.399609 14 6 0 1.414189 0.343315 0.550737 15 1 0 2.498088 0.243891 0.399780 16 1 0 1.046830 -0.031813 1.518181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397427 0.000000 3 H 1.101846 2.152148 0.000000 4 H 2.152145 1.101847 2.445687 0.000000 5 C 2.712020 3.047619 3.438313 3.899354 0.000000 6 H 3.400992 3.877633 4.159687 4.834749 1.100194 7 H 2.765505 3.334486 3.147798 3.997880 1.099608 8 C 3.047621 2.712029 3.899336 3.438322 1.383195 9 H 3.877661 3.401006 4.834756 4.159686 2.155099 10 H 3.334459 2.765521 3.997817 3.147817 2.155092 11 C 1.381817 2.421089 2.151641 3.398022 2.119413 12 H 2.167689 2.761300 3.111802 3.847602 2.368059 13 H 2.152705 3.408196 2.475801 4.283510 2.576654 14 C 2.421099 1.381820 3.398027 2.151636 2.898935 15 H 3.408195 2.152696 4.283499 2.475774 3.680996 16 H 2.761326 2.167694 3.847628 3.111800 2.916101 6 7 8 9 10 6 H 0.000000 7 H 1.858198 0.000000 8 C 2.155096 2.155098 0.000000 9 H 2.482672 3.101428 1.100194 0.000000 10 H 3.101426 2.483595 1.099607 1.858197 0.000000 11 C 2.391298 2.401861 2.898969 3.569337 3.576764 12 H 2.315302 3.041291 2.916164 3.249504 3.801298 13 H 2.602963 2.547633 3.681004 4.379416 4.347271 14 C 3.569269 3.576760 2.119406 2.391296 2.401885 15 H 4.379372 4.347296 2.576668 2.602967 2.547696 16 H 3.249393 3.801256 2.368043 2.315309 3.041306 11 12 13 14 15 11 C 0.000000 12 H 1.100737 0.000000 13 H 1.098869 1.852829 0.000000 14 C 2.828252 2.670856 3.916340 0.000000 15 H 3.916343 3.727457 4.996096 1.098868 0.000000 16 H 2.670860 2.093823 3.727453 1.100737 1.852831 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 1.255473 0.698645 -0.286460 2 6 0 1.255404 -0.698782 -0.286433 3 1 0 1.844131 1.222733 -1.056447 4 1 0 1.844022 -1.222954 -1.056393 5 6 0 -1.456319 0.691673 -0.252084 6 1 0 -2.001196 1.241423 0.529779 7 1 0 -1.300717 1.241888 -1.191334 8 6 0 -1.456399 -0.691522 -0.252114 9 1 0 -2.001355 -1.241248 0.529711 10 1 0 -1.300843 -1.241707 -1.191387 11 6 0 0.383793 1.414109 0.512104 12 1 0 0.088757 1.046914 1.506962 13 1 0 0.272725 2.498035 0.369694 14 6 0 0.383618 -1.414143 0.512112 15 1 0 0.272465 -2.498061 0.369711 16 1 0 0.088591 -1.046909 1.506958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772208 3.8570814 2.4535167 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1963538862 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000220 0.000038 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654958411 A.U. after 11 cycles NFock= 10 Conv=0.15D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040360 0.000027840 -0.000012890 2 6 0.000042291 0.000025432 -0.000016790 3 1 0.000013774 -0.000007513 -0.000011646 4 1 -0.000013902 -0.000007239 -0.000011797 5 6 0.000371838 0.000015275 -0.000026143 6 1 -0.000007645 0.000005638 0.000006794 7 1 0.000024542 -0.000009169 -0.000015315 8 6 -0.000373124 0.000017228 -0.000025881 9 1 0.000007435 0.000006164 0.000007064 10 1 -0.000023405 -0.000008587 -0.000015692 11 6 -0.000032022 -0.000008544 -0.000013689 12 1 -0.000038016 0.000008260 0.000031444 13 1 -0.000016107 -0.000033262 0.000043179 14 6 0.000029873 -0.000005196 -0.000013468 15 1 0.000016701 -0.000034715 0.000043362 16 1 0.000038128 0.000008388 0.000031468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373124 RMS 0.000079253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328482 RMS 0.000037537 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00201 0.00600 0.00769 0.00873 Eigenvalues --- 0.00940 0.01666 0.01764 0.01838 0.01994 Eigenvalues --- 0.02341 0.02548 0.02873 0.02941 0.03686 Eigenvalues --- 0.03825 0.03864 0.04463 0.04691 0.04780 Eigenvalues --- 0.05549 0.05576 0.06765 0.06850 0.08885 Eigenvalues --- 0.10861 0.11466 0.13658 0.35465 0.35674 Eigenvalues --- 0.35881 0.36647 0.39455 0.39459 0.42122 Eigenvalues --- 0.42344 0.42583 0.42997 0.52996 0.59993 Eigenvalues --- 0.71673 1.05478 Eigenvectors required to have negative eigenvalues: R9 R13 D23 D21 D57 1 -0.50797 -0.50796 0.17837 -0.17802 0.15811 D54 D9 D16 D6 D13 1 -0.15787 0.15535 -0.15514 0.15041 -0.15006 RFO step: Lambda0=8.565899670D-09 Lambda=-5.79088950D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055340 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64075 0.00005 0.00000 0.00012 0.00012 2.64087 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.61126 0.00004 0.00000 0.00011 0.00011 2.61136 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61126 0.00004 0.00000 0.00011 0.00011 2.61137 R6 2.07906 0.00001 0.00000 -0.00001 -0.00001 2.07906 R7 2.07796 -0.00001 0.00000 0.00007 0.00007 2.07803 R8 2.61386 -0.00033 0.00000 -0.00036 -0.00036 2.61350 R9 4.00511 0.00002 0.00000 -0.00012 -0.00012 4.00499 R10 4.81433 0.00002 0.00000 0.00053 0.00053 4.81485 R11 2.07907 0.00001 0.00000 -0.00001 -0.00001 2.07906 R12 2.07796 -0.00001 0.00000 0.00007 0.00007 2.07802 R13 4.00510 0.00002 0.00000 -0.00008 -0.00008 4.00501 R14 4.81445 0.00002 0.00000 0.00015 0.00015 4.81460 R15 2.08009 0.00001 0.00000 0.00005 0.00005 2.08014 R16 2.07656 -0.00001 0.00000 0.00001 0.00001 2.07658 R17 2.07656 -0.00001 0.00000 0.00001 0.00001 2.07657 R18 2.08009 0.00001 0.00000 0.00005 0.00005 2.08014 A1 2.06654 -0.00001 0.00000 -0.00020 -0.00020 2.06634 A2 2.11499 0.00000 0.00000 0.00014 0.00014 2.11513 A3 2.08816 0.00001 0.00000 0.00008 0.00008 2.08824 A4 2.06654 -0.00001 0.00000 -0.00021 -0.00021 2.06633 A5 2.11500 0.00000 0.00000 0.00015 0.00015 2.11515 A6 2.08815 0.00002 0.00000 0.00008 0.00008 2.08823 A7 2.01205 0.00000 0.00000 0.00004 0.00004 2.01209 A8 2.09402 -0.00001 0.00000 0.00042 0.00042 2.09444 A9 1.57422 -0.00002 0.00000 -0.00009 -0.00009 1.57414 A10 2.09482 0.00000 0.00000 -0.00049 -0.00049 2.09433 A11 1.58536 -0.00001 0.00000 -0.00002 -0.00002 1.58535 A12 1.91870 0.00005 0.00000 0.00017 0.00017 1.91887 A13 1.38038 0.00001 0.00000 -0.00044 -0.00044 1.37994 A14 2.09402 -0.00001 0.00000 0.00041 0.00041 2.09443 A15 2.09481 0.00000 0.00000 -0.00048 -0.00048 2.09433 A16 1.91867 0.00005 0.00000 0.00017 0.00017 1.91884 A17 2.01205 0.00000 0.00000 0.00004 0.00004 2.01209 A18 1.57423 -0.00002 0.00000 0.00000 0.00000 1.57423 A19 1.58539 -0.00001 0.00000 -0.00010 -0.00010 1.58529 A20 1.38034 0.00001 0.00000 -0.00024 -0.00024 1.38010 A21 1.73435 -0.00005 0.00000 -0.00081 -0.00081 1.73354 A22 2.11610 0.00001 0.00000 -0.00006 -0.00006 2.11604 A23 2.09393 0.00002 0.00000 0.00076 0.00076 2.09469 A24 1.55026 0.00002 0.00000 0.00070 0.00070 1.55095 A25 1.77394 0.00002 0.00000 -0.00017 -0.00017 1.77377 A26 2.00324 -0.00003 0.00000 -0.00060 -0.00060 2.00264 A27 1.21906 -0.00002 0.00000 -0.00028 -0.00028 1.21878 A28 1.73436 -0.00005 0.00000 -0.00074 -0.00074 1.73362 A29 2.09391 0.00002 0.00000 0.00073 0.00073 2.09464 A30 2.11610 0.00001 0.00000 -0.00004 -0.00004 2.11606 A31 1.77396 0.00002 0.00000 -0.00016 -0.00016 1.77380 A32 1.55025 0.00002 0.00000 0.00065 0.00065 1.55090 A33 2.00325 -0.00003 0.00000 -0.00060 -0.00060 2.00265 A34 1.21903 -0.00002 0.00000 -0.00018 -0.00018 1.21885 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.96509 0.00003 0.00000 -0.00013 -0.00013 -2.96522 D3 2.96515 -0.00003 0.00000 0.00012 0.00012 2.96528 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 -1.04290 0.00003 0.00000 -0.00036 -0.00036 -1.04326 D6 0.60374 0.00002 0.00000 -0.00004 -0.00004 0.60370 D7 -2.95129 0.00003 0.00000 0.00011 0.00011 -2.95119 D8 1.92009 0.00000 0.00000 -0.00026 -0.00026 1.91983 D9 -2.71646 0.00000 0.00000 0.00006 0.00006 -2.71640 D10 0.01169 0.00000 0.00000 0.00021 0.00021 0.01190 D11 1.04286 -0.00003 0.00000 0.00029 0.00029 1.04315 D12 2.95129 -0.00003 0.00000 -0.00013 -0.00013 2.95116 D13 -0.60377 -0.00002 0.00000 -0.00002 -0.00002 -0.60379 D14 -1.92009 0.00000 0.00000 0.00018 0.00018 -1.91991 D15 -0.01167 0.00000 0.00000 -0.00023 -0.00023 -0.01190 D16 2.71646 0.00000 0.00000 -0.00012 -0.00012 2.71634 D17 1.23196 -0.00003 0.00000 -0.00049 -0.00049 1.23147 D18 -2.33424 -0.00005 0.00000 -0.00045 -0.00045 -2.33469 D19 -0.34950 0.00000 0.00000 -0.00039 -0.00039 -0.34989 D20 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D21 2.69708 -0.00002 0.00000 -0.00019 -0.00019 2.69689 D22 -1.78581 -0.00001 0.00000 -0.00045 -0.00045 -1.78626 D23 -2.69704 0.00002 0.00000 -0.00006 -0.00006 -2.69709 D24 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D25 1.80031 0.00002 0.00000 -0.00038 -0.00038 1.79993 D26 1.78587 0.00001 0.00000 0.00009 0.00009 1.78597 D27 -1.80026 -0.00002 0.00000 0.00003 0.00003 -1.80023 D28 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00019 D29 3.03721 0.00000 0.00000 0.00087 0.00087 3.03807 D30 0.91673 -0.00001 0.00000 0.00086 0.00086 0.91759 D31 -1.09165 0.00001 0.00000 0.00134 0.00134 -1.09031 D32 -1.23382 0.00000 0.00000 0.00090 0.00090 -1.23291 D33 2.92889 -0.00001 0.00000 0.00090 0.00090 2.92979 D34 0.92051 0.00001 0.00000 0.00137 0.00137 0.92189 D35 0.90455 0.00001 0.00000 0.00041 0.00041 0.90496 D36 -1.21592 -0.00001 0.00000 0.00040 0.00040 -1.21552 D37 3.05888 0.00002 0.00000 0.00088 0.00088 3.05976 D38 0.78024 0.00001 0.00000 0.00112 0.00112 0.78136 D39 2.33423 0.00005 0.00000 0.00030 0.00030 2.33453 D40 -1.23198 0.00003 0.00000 0.00034 0.00034 -1.23164 D41 0.34950 0.00000 0.00000 0.00030 0.00030 0.34980 D42 -0.90460 -0.00001 0.00000 -0.00001 -0.00001 -0.90461 D43 -3.05892 -0.00002 0.00000 -0.00047 -0.00047 -3.05939 D44 1.21588 0.00001 0.00000 0.00001 0.00001 1.21589 D45 -3.03725 0.00000 0.00000 -0.00050 -0.00050 -3.03775 D46 1.09161 -0.00001 0.00000 -0.00096 -0.00096 1.09065 D47 -0.91677 0.00001 0.00000 -0.00048 -0.00048 -0.91725 D48 1.23377 0.00000 0.00000 -0.00054 -0.00054 1.23324 D49 -0.92055 -0.00001 0.00000 -0.00100 -0.00100 -0.92155 D50 -2.92893 0.00001 0.00000 -0.00052 -0.00052 -2.92945 D51 -0.78025 -0.00001 0.00000 -0.00085 -0.00085 -0.78110 D52 1.51214 -0.00004 0.00000 -0.00122 -0.00122 1.51092 D53 -0.37459 0.00000 0.00000 -0.00042 -0.00042 -0.37502 D54 -2.01744 -0.00002 0.00000 -0.00098 -0.00098 -2.01842 D55 -1.51216 0.00004 0.00000 0.00105 0.00105 -1.51111 D56 0.37460 0.00000 0.00000 0.00033 0.00033 0.37493 D57 2.01744 0.00002 0.00000 0.00084 0.00084 2.01828 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001816 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.852637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698407 1.277452 -0.174308 2 6 0 0.699082 1.277061 -0.174285 3 1 0 -1.222147 1.926830 -0.894069 4 1 0 1.223201 1.926160 -0.894023 5 6 0 -0.691931 -1.427225 -0.361216 6 1 0 -1.242369 -2.034171 0.372986 7 1 0 -1.241498 -1.194810 -1.284894 8 6 0 0.691074 -1.427724 -0.361054 9 1 0 1.240901 -2.034996 0.373336 10 1 0 1.241022 -1.195802 -1.284625 11 6 0 -1.414275 0.344145 0.550981 12 1 0 -1.047209 -0.030642 1.518696 13 1 0 -2.498237 0.244666 0.400446 14 6 0 1.414432 0.343333 0.550982 15 1 0 2.498335 0.243293 0.400405 16 1 0 1.047204 -0.031241 1.518718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397489 0.000000 3 H 1.101840 2.152071 0.000000 4 H 2.152066 1.101841 2.445348 0.000000 5 C 2.711134 3.046805 3.437258 3.898307 0.000000 6 H 3.400334 3.877241 4.158769 4.834105 1.100190 7 H 2.764132 3.333084 3.146069 3.995994 1.099646 8 C 3.046885 2.711237 3.898404 3.437404 1.383005 9 H 3.877260 3.400468 4.834148 4.158999 2.155178 10 H 3.333343 2.764346 3.996319 3.146352 2.154657 11 C 1.381873 2.421285 2.151737 3.398100 2.119347 12 H 2.167726 2.761486 3.111870 3.847733 2.368699 13 H 2.153224 3.408666 2.476661 4.283943 2.576449 14 C 2.421304 1.381878 3.398115 2.151732 2.898921 15 H 3.408657 2.153197 4.283917 2.476601 3.680828 16 H 2.761553 2.167741 3.847796 3.111866 2.916763 6 7 8 9 10 6 H 0.000000 7 H 1.858250 0.000000 8 C 2.155179 2.154661 0.000000 9 H 2.483270 3.101281 1.100190 0.000000 10 H 3.101253 2.482520 1.099642 1.858246 0.000000 11 C 2.391155 2.401805 2.898935 3.569570 3.576519 12 H 2.316219 3.041900 2.916664 3.250344 3.801606 13 H 2.602125 2.547911 3.680825 4.379354 4.347007 14 C 3.569706 3.576351 2.119362 2.391259 2.401761 15 H 4.379551 4.346806 2.576492 2.602398 2.547775 16 H 3.250627 3.801616 2.368657 2.316129 3.041792 11 12 13 14 15 11 C 0.000000 12 H 1.100762 0.000000 13 H 1.098876 1.852501 0.000000 14 C 2.828708 2.671330 3.916807 0.000000 15 H 3.916805 3.727800 4.996572 1.098875 0.000000 16 H 2.671387 2.094413 3.727842 1.100761 1.852505 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 1.255028 0.698626 -0.286704 2 6 0 1.254891 -0.698863 -0.286721 3 1 0 1.843375 1.222512 -1.057056 4 1 0 1.843149 -1.222836 -1.057083 5 6 0 -1.455877 0.691663 -0.252150 6 1 0 -2.000948 1.241963 0.529186 7 1 0 -1.299755 1.241307 -1.191692 8 6 0 -1.456114 -0.691342 -0.252020 9 1 0 -2.001297 -1.241307 0.529474 10 1 0 -1.300278 -1.241214 -1.191472 11 6 0 0.383930 1.414297 0.512405 12 1 0 0.089474 1.047126 1.507472 13 1 0 0.272298 2.498246 0.370552 14 6 0 0.383627 -1.414411 0.512326 15 1 0 0.271821 -2.498326 0.370364 16 1 0 0.089254 -1.047287 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760113 3.8584838 2.4541078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989998443 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000034 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654747269 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036318 0.000011346 0.000050878 2 6 0.000039280 0.000006258 0.000047153 3 1 -0.000000354 -0.000016224 -0.000013525 4 1 0.000000286 -0.000016553 -0.000013948 5 6 0.000137773 -0.000003366 -0.000031778 6 1 0.000006549 0.000006099 0.000011949 7 1 -0.000006415 -0.000022316 0.000000741 8 6 -0.000140476 0.000001847 -0.000033109 9 1 -0.000006513 0.000007444 0.000011742 10 1 0.000008195 -0.000020290 -0.000001156 11 6 0.000050641 -0.000001673 -0.000017198 12 1 -0.000006456 -0.000001701 0.000008273 13 1 0.000003046 0.000024417 -0.000005940 14 6 -0.000053404 0.000005047 -0.000017356 15 1 -0.000001406 0.000020794 -0.000004641 16 1 0.000005574 -0.000001129 0.000007914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140476 RMS 0.000034886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136654 RMS 0.000016508 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05564 0.00159 0.00742 0.00793 0.00940 Eigenvalues --- 0.01222 0.01666 0.01838 0.01994 0.02070 Eigenvalues --- 0.02342 0.02605 0.02853 0.02943 0.03686 Eigenvalues --- 0.03862 0.03868 0.04509 0.04691 0.04775 Eigenvalues --- 0.05549 0.05600 0.06765 0.06852 0.09091 Eigenvalues --- 0.10862 0.11466 0.13657 0.35473 0.35673 Eigenvalues --- 0.35880 0.36647 0.39453 0.39455 0.42122 Eigenvalues --- 0.42343 0.42571 0.42997 0.53004 0.59992 Eigenvalues --- 0.71631 1.04818 Eigenvectors required to have negative eigenvalues: R13 R9 D23 D21 D6 1 -0.50589 -0.50511 0.18039 -0.17495 0.15803 D13 D9 D57 D16 D54 1 -0.15598 0.15336 0.15267 -0.15174 -0.14928 RFO step: Lambda0=1.143777335D-08 Lambda=-1.53374555D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021031 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00001 0.00000 -0.00003 -0.00003 2.64084 R2 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R3 2.61136 -0.00005 0.00000 -0.00004 -0.00004 2.61132 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61137 -0.00005 0.00000 -0.00004 -0.00004 2.61133 R6 2.07906 0.00000 0.00000 0.00002 0.00002 2.07907 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.61350 -0.00014 0.00000 -0.00002 -0.00002 2.61348 R9 4.00499 0.00001 0.00000 -0.00010 -0.00010 4.00488 R10 4.81485 0.00001 0.00000 0.00120 0.00120 4.81606 R11 2.07906 0.00000 0.00000 0.00002 0.00002 2.07907 R12 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07802 R13 4.00501 0.00001 0.00000 -0.00004 -0.00004 4.00497 R14 4.81460 0.00001 0.00000 0.00063 0.00063 4.81523 R15 2.08014 0.00001 0.00000 0.00000 0.00000 2.08014 R16 2.07658 -0.00001 0.00000 -0.00001 -0.00001 2.07657 R17 2.07657 0.00000 0.00000 -0.00001 -0.00001 2.07657 R18 2.08014 0.00001 0.00000 0.00000 0.00000 2.08014 A1 2.06634 0.00001 0.00000 0.00008 0.00008 2.06642 A2 2.11513 -0.00002 0.00000 -0.00012 -0.00012 2.11501 A3 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08822 A4 2.06633 0.00001 0.00000 0.00008 0.00008 2.06641 A5 2.11515 -0.00002 0.00000 -0.00011 -0.00011 2.11504 A6 2.08823 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.01209 0.00000 0.00000 -0.00005 -0.00005 2.01204 A8 2.09444 -0.00001 0.00000 -0.00008 -0.00008 2.09436 A9 1.57414 -0.00001 0.00000 -0.00027 -0.00027 1.57387 A10 2.09433 0.00001 0.00000 0.00006 0.00006 2.09439 A11 1.58535 0.00001 0.00000 0.00049 0.00049 1.58584 A12 1.91887 0.00000 0.00000 -0.00008 -0.00008 1.91878 A13 1.37994 0.00000 0.00000 -0.00040 -0.00040 1.37954 A14 2.09443 -0.00001 0.00000 -0.00009 -0.00009 2.09434 A15 2.09433 0.00001 0.00000 0.00008 0.00008 2.09441 A16 1.91884 0.00000 0.00000 -0.00005 -0.00005 1.91879 A17 2.01209 0.00000 0.00000 -0.00004 -0.00004 2.01205 A18 1.57423 -0.00001 0.00000 -0.00019 -0.00019 1.57404 A19 1.58529 0.00000 0.00000 0.00036 0.00036 1.58564 A20 1.38010 0.00000 0.00000 -0.00014 -0.00014 1.37996 A21 1.73354 0.00001 0.00000 0.00014 0.00014 1.73368 A22 2.11604 0.00001 0.00000 0.00005 0.00005 2.11610 A23 2.09469 -0.00001 0.00000 -0.00023 -0.00023 2.09446 A24 1.55095 0.00000 0.00000 0.00014 0.00014 1.55109 A25 1.77377 0.00000 0.00000 0.00022 0.00022 1.77399 A26 2.00264 0.00000 0.00000 -0.00002 -0.00002 2.00263 A27 1.21878 0.00001 0.00000 -0.00013 -0.00013 1.21865 A28 1.73362 0.00001 0.00000 0.00020 0.00020 1.73382 A29 2.09464 -0.00001 0.00000 -0.00024 -0.00024 2.09440 A30 2.11606 0.00001 0.00000 0.00006 0.00006 2.11612 A31 1.77380 0.00000 0.00000 0.00020 0.00020 1.77400 A32 1.55090 0.00000 0.00000 0.00010 0.00010 1.55099 A33 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00264 A34 1.21885 0.00001 0.00000 0.00002 0.00002 1.21888 D1 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D2 -2.96522 0.00001 0.00000 0.00032 0.00032 -2.96490 D3 2.96528 -0.00001 0.00000 -0.00043 -0.00043 2.96485 D4 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D5 -1.04326 0.00000 0.00000 -0.00003 -0.00003 -1.04328 D6 0.60370 0.00001 0.00000 0.00024 0.00024 0.60393 D7 -2.95119 0.00000 0.00000 -0.00031 -0.00031 -2.95149 D8 1.91983 -0.00001 0.00000 -0.00041 -0.00041 1.91942 D9 -2.71640 0.00000 0.00000 -0.00014 -0.00014 -2.71655 D10 0.01190 -0.00001 0.00000 -0.00069 -0.00069 0.01121 D11 1.04315 0.00000 0.00000 0.00000 0.00000 1.04315 D12 2.95116 0.00000 0.00000 0.00028 0.00028 2.95144 D13 -0.60379 -0.00001 0.00000 -0.00025 -0.00025 -0.60404 D14 -1.91991 0.00001 0.00000 0.00035 0.00035 -1.91956 D15 -0.01190 0.00001 0.00000 0.00063 0.00063 -0.01127 D16 2.71634 0.00000 0.00000 0.00010 0.00010 2.71644 D17 1.23147 0.00000 0.00000 0.00003 0.00003 1.23151 D18 -2.33469 0.00000 0.00000 -0.00013 -0.00013 -2.33482 D19 -0.34989 0.00000 0.00000 0.00010 0.00010 -0.34979 D20 -0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00027 D21 2.69689 0.00000 0.00000 -0.00031 -0.00031 2.69658 D22 -1.78626 0.00001 0.00000 0.00014 0.00014 -1.78612 D23 -2.69709 0.00000 0.00000 -0.00001 -0.00001 -2.69710 D24 -0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00025 D25 1.79993 0.00001 0.00000 0.00031 0.00031 1.80024 D26 1.78597 -0.00001 0.00000 -0.00060 -0.00060 1.78536 D27 -1.80023 -0.00001 0.00000 -0.00075 -0.00075 -1.80098 D28 -0.00019 0.00000 0.00000 -0.00029 -0.00029 -0.00049 D29 3.03807 0.00000 0.00000 0.00009 0.00009 3.03817 D30 0.91759 -0.00001 0.00000 0.00000 0.00000 0.91760 D31 -1.09031 -0.00001 0.00000 -0.00002 -0.00002 -1.09034 D32 -1.23291 0.00000 0.00000 0.00005 0.00005 -1.23287 D33 2.92979 -0.00001 0.00000 -0.00004 -0.00004 2.92975 D34 0.92189 -0.00001 0.00000 -0.00007 -0.00007 0.92181 D35 0.90496 0.00001 0.00000 0.00031 0.00031 0.90527 D36 -1.21552 0.00000 0.00000 0.00022 0.00022 -1.21530 D37 3.05976 0.00000 0.00000 0.00019 0.00019 3.05995 D38 0.78136 -0.00001 0.00000 -0.00025 -0.00025 0.78110 D39 2.33453 0.00000 0.00000 -0.00001 -0.00001 2.33452 D40 -1.23164 0.00000 0.00000 -0.00016 -0.00016 -1.23180 D41 0.34980 0.00000 0.00000 -0.00020 -0.00020 0.34960 D42 -0.90461 -0.00001 0.00000 0.00018 0.00018 -0.90442 D43 -3.05939 0.00000 0.00000 0.00030 0.00030 -3.05909 D44 1.21589 -0.00001 0.00000 0.00028 0.00028 1.21617 D45 -3.03775 0.00000 0.00000 0.00037 0.00037 -3.03738 D46 1.09065 0.00001 0.00000 0.00049 0.00049 1.09114 D47 -0.91725 0.00001 0.00000 0.00047 0.00047 -0.91679 D48 1.23324 0.00000 0.00000 0.00041 0.00041 1.23365 D49 -0.92155 0.00001 0.00000 0.00053 0.00053 -0.92102 D50 -2.92945 0.00001 0.00000 0.00051 0.00051 -2.92894 D51 -0.78110 0.00001 0.00000 0.00057 0.00057 -0.78053 D52 1.51092 0.00001 0.00000 0.00034 0.00034 1.51126 D53 -0.37502 0.00001 0.00000 0.00010 0.00010 -0.37491 D54 -2.01842 0.00000 0.00000 -0.00015 -0.00015 -2.01857 D55 -1.51111 -0.00001 0.00000 -0.00050 -0.00050 -1.51161 D56 0.37493 0.00000 0.00000 -0.00022 -0.00022 0.37471 D57 2.01828 0.00000 0.00000 -0.00002 -0.00002 2.01827 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-7.096959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.383 -DE/DX = -0.0001 ! ! R9 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R10 R(7,13) 2.5479 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R14 R(10,15) 2.5478 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3924 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.1878 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6475 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.189 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6466 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2843 -DE/DX = 0.0 ! ! A8 A(6,5,8) 120.0023 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.1913 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9961 -DE/DX = 0.0 ! ! A11 A(7,5,11) 90.8336 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.943 -DE/DX = 0.0 ! ! A13 A(5,7,13) 79.0649 -DE/DX = 0.0 ! ! A14 A(5,8,9) 120.0022 -DE/DX = 0.0 ! ! A15 A(5,8,10) 119.9961 -DE/DX = 0.0 ! ! A16 A(5,8,14) 109.9413 -DE/DX = 0.0 ! ! A17 A(9,8,10) 115.2843 -DE/DX = 0.0 ! ! A18 A(9,8,14) 90.1966 -DE/DX = 0.0 ! ! A19 A(10,8,14) 90.8304 -DE/DX = 0.0 ! ! A20 A(8,10,15) 79.0739 -DE/DX = 0.0 ! ! A21 A(1,11,5) 99.3245 -DE/DX = 0.0 ! ! A22 A(1,11,12) 121.2403 -DE/DX = 0.0 ! ! A23 A(1,11,13) 120.0167 -DE/DX = 0.0 ! ! A24 A(5,11,12) 88.8631 -DE/DX = 0.0 ! ! A25 A(5,11,13) 101.6294 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.743 -DE/DX = 0.0 ! ! A27 A(7,13,11) 69.831 -DE/DX = 0.0 ! ! A28 A(2,14,8) 99.3292 -DE/DX = 0.0 ! ! A29 A(2,14,15) 120.0138 -DE/DX = 0.0 ! ! A30 A(2,14,16) 121.2414 -DE/DX = 0.0 ! ! A31 A(8,14,15) 101.6314 -DE/DX = 0.0 ! ! A32 A(8,14,16) 88.8599 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.7435 -DE/DX = 0.0 ! ! A34 A(10,15,14) 69.8352 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.8946 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 169.8978 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -59.7741 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 34.5892 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -169.0905 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 109.9981 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -155.6385 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 0.6817 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 59.7679 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 169.0887 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -34.5948 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -110.0027 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -0.6818 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 155.6347 -DE/DX = 0.0 ! ! D17 D(6,5,7,13) 70.5582 -DE/DX = 0.0 ! ! D18 D(8,5,7,13) -133.7677 -DE/DX = 0.0 ! ! D19 D(11,5,7,13) -20.0472 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -0.0056 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 154.5205 -DE/DX = 0.0 ! ! D22 D(6,5,8,14) -102.3451 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -154.532 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -0.0059 -DE/DX = 0.0 ! ! D25 D(7,5,8,14) 103.1285 -DE/DX = 0.0 ! ! D26 D(11,5,8,9) 102.3283 -DE/DX = 0.0 ! ! D27 D(11,5,8,10) -103.1456 -DE/DX = 0.0 ! ! D28 D(11,5,8,14) -0.0112 -DE/DX = 0.0 ! ! D29 D(6,5,11,1) 174.0688 -DE/DX = 0.0 ! ! D30 D(6,5,11,12) 52.5741 -DE/DX = 0.0 ! ! D31 D(6,5,11,13) -62.4703 -DE/DX = 0.0 ! ! D32 D(7,5,11,1) -70.6408 -DE/DX = 0.0 ! ! D33 D(7,5,11,12) 167.8645 -DE/DX = 0.0 ! ! D34 D(7,5,11,13) 52.8201 -DE/DX = 0.0 ! ! D35 D(8,5,11,1) 51.8504 -DE/DX = 0.0 ! ! D36 D(8,5,11,12) -69.6443 -DE/DX = 0.0 ! ! D37 D(8,5,11,13) 175.3113 -DE/DX = 0.0 ! ! D38 D(5,7,13,11) 44.7684 -DE/DX = 0.0 ! ! D39 D(5,8,10,15) 133.7587 -DE/DX = 0.0 ! ! D40 D(9,8,10,15) -70.5676 -DE/DX = 0.0 ! ! D41 D(14,8,10,15) 20.0421 -DE/DX = 0.0 ! ! D42 D(5,8,14,2) -51.8301 -DE/DX = 0.0 ! ! D43 D(5,8,14,15) -175.2902 -DE/DX = 0.0 ! ! D44 D(5,8,14,16) 69.6654 -DE/DX = 0.0 ! ! D45 D(9,8,14,2) -174.0503 -DE/DX = 0.0 ! ! D46 D(9,8,14,15) 62.4896 -DE/DX = 0.0 ! ! D47 D(9,8,14,16) -52.5548 -DE/DX = 0.0 ! ! D48 D(10,8,14,2) 70.6593 -DE/DX = 0.0 ! ! D49 D(10,8,14,15) -52.8009 -DE/DX = 0.0 ! ! D50 D(10,8,14,16) -167.8452 -DE/DX = 0.0 ! ! D51 D(8,10,15,14) -44.7537 -DE/DX = 0.0 ! ! D52 D(1,11,13,7) 86.5692 -DE/DX = 0.0 ! ! D53 D(5,11,13,7) -21.4869 -DE/DX = 0.0 ! ! D54 D(12,11,13,7) -115.6469 -DE/DX = 0.0 ! ! D55 D(2,14,15,10) -86.5802 -DE/DX = 0.0 ! ! D56 D(8,14,15,10) 21.4817 -DE/DX = 0.0 ! ! D57 D(16,14,15,10) 115.6391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698407 1.277452 -0.174308 2 6 0 0.699082 1.277061 -0.174285 3 1 0 -1.222147 1.926830 -0.894069 4 1 0 1.223201 1.926160 -0.894023 5 6 0 -0.691931 -1.427225 -0.361216 6 1 0 -1.242369 -2.034171 0.372986 7 1 0 -1.241498 -1.194810 -1.284894 8 6 0 0.691074 -1.427724 -0.361054 9 1 0 1.240901 -2.034996 0.373336 10 1 0 1.241022 -1.195802 -1.284625 11 6 0 -1.414275 0.344145 0.550981 12 1 0 -1.047209 -0.030642 1.518696 13 1 0 -2.498237 0.244666 0.400446 14 6 0 1.414432 0.343333 0.550982 15 1 0 2.498335 0.243293 0.400405 16 1 0 1.047204 -0.031241 1.518718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397489 0.000000 3 H 1.101840 2.152071 0.000000 4 H 2.152066 1.101841 2.445348 0.000000 5 C 2.711134 3.046805 3.437258 3.898307 0.000000 6 H 3.400334 3.877241 4.158769 4.834105 1.100190 7 H 2.764132 3.333084 3.146069 3.995994 1.099646 8 C 3.046885 2.711237 3.898404 3.437404 1.383005 9 H 3.877260 3.400468 4.834148 4.158999 2.155178 10 H 3.333343 2.764346 3.996319 3.146352 2.154657 11 C 1.381873 2.421285 2.151737 3.398100 2.119347 12 H 2.167726 2.761486 3.111870 3.847733 2.368699 13 H 2.153224 3.408666 2.476661 4.283943 2.576449 14 C 2.421304 1.381878 3.398115 2.151732 2.898921 15 H 3.408657 2.153197 4.283917 2.476601 3.680828 16 H 2.761553 2.167741 3.847796 3.111866 2.916763 6 7 8 9 10 6 H 0.000000 7 H 1.858250 0.000000 8 C 2.155179 2.154661 0.000000 9 H 2.483270 3.101281 1.100190 0.000000 10 H 3.101253 2.482520 1.099642 1.858246 0.000000 11 C 2.391155 2.401805 2.898935 3.569570 3.576519 12 H 2.316219 3.041900 2.916664 3.250344 3.801606 13 H 2.602125 2.547911 3.680825 4.379354 4.347007 14 C 3.569706 3.576351 2.119362 2.391259 2.401761 15 H 4.379551 4.346806 2.576492 2.602398 2.547775 16 H 3.250627 3.801616 2.368657 2.316129 3.041792 11 12 13 14 15 11 C 0.000000 12 H 1.100762 0.000000 13 H 1.098876 1.852501 0.000000 14 C 2.828708 2.671330 3.916807 0.000000 15 H 3.916805 3.727800 4.996572 1.098875 0.000000 16 H 2.671387 2.094413 3.727842 1.100761 1.852505 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 1.255028 0.698626 -0.286704 2 6 0 1.254891 -0.698863 -0.286721 3 1 0 1.843375 1.222512 -1.057056 4 1 0 1.843149 -1.222836 -1.057083 5 6 0 -1.455877 0.691663 -0.252150 6 1 0 -2.000948 1.241963 0.529186 7 1 0 -1.299755 1.241307 -1.191692 8 6 0 -1.456114 -0.691342 -0.252020 9 1 0 -2.001297 -1.241307 0.529474 10 1 0 -1.300278 -1.241214 -1.191472 11 6 0 0.383930 1.414297 0.512405 12 1 0 0.089474 1.047126 1.507472 13 1 0 0.272298 2.498246 0.370552 14 6 0 0.383627 -1.414411 0.512326 15 1 0 0.271821 -2.498326 0.370364 16 1 0 0.089254 -1.047287 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760113 3.8584838 2.4541078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17075 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43861 -0.42477 Alpha occ. eigenvalues -- -0.32498 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878534 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212172 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212177 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.897583 0.000000 0.000000 0.000000 14 C 0.000000 4.169153 0.000000 0.000000 15 H 0.000000 0.000000 0.897587 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165121 2 C -0.165132 3 H 0.121466 4 H 0.121463 5 C -0.212172 6 H 0.104651 7 H 0.107997 8 C -0.212177 9 H 0.104647 10 H 0.108000 11 C -0.169153 12 H 0.109926 13 H 0.102417 14 C -0.169153 15 H 0.102413 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C -0.043669 5 C 0.000477 8 C 0.000470 11 C 0.043190 14 C 0.043187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5455 Y= 0.0001 Z= 0.1268 Tot= 0.5600 N-N= 1.421989998443D+02 E-N=-2.403659648354D+02 KE=-2.140076297539D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RAM1|ZDO|C6H10|JP1713|25-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.6984072173,1.2774516601,-0.174 3084897|C,0.6990821321,1.2770610602,-0.174284915|H,-1.2221472039,1.926 8297896,-0.8940690792|H,1.2232005995,1.9261598267,-0.8940234692|C,-0.6 919308577,-1.4272245905,-0.3612156862|H,-1.2423691494,-2.0341709894,0. 3729856136|H,-1.2414978625,-1.1948095687,-1.2848939384|C,0.6910743964, -1.4277237577,-0.3610541966|H,1.2409009734,-2.0349962355,0.3733356331| H,1.2410223144,-1.1958021147,-1.2846248139|C,-1.4142751972,0.344145015 ,0.5509805794|H,-1.0472086285,-0.0306419623,1.5186964384|H,-2.49823662 86,0.2446658537,0.4004461396|C,1.4144323165,0.343332648,0.5509816311|H ,2.4983351266,0.2432933682,0.4004051974|H,1.0472039962,-0.0312411926,1 .5187175457||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=5.94 6e-009|RMSF=3.489e-005|Dipole=-0.0000978,-0.21796,0.0322085|PG=C01 [X( C6H10)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:01:26 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6984072173,1.2774516601,-0.1743084897 C,0,0.6990821321,1.2770610602,-0.174284915 H,0,-1.2221472039,1.9268297896,-0.8940690792 H,0,1.2232005995,1.9261598267,-0.8940234692 C,0,-0.6919308577,-1.4272245905,-0.3612156862 H,0,-1.2423691494,-2.0341709894,0.3729856136 H,0,-1.2414978625,-1.1948095687,-1.2848939384 C,0,0.6910743964,-1.4277237577,-0.3610541966 H,0,1.2409009734,-2.0349962355,0.3733356331 H,0,1.2410223144,-1.1958021147,-1.2846248139 C,0,-1.4142751972,0.344145015,0.5509805794 H,0,-1.0472086285,-0.0306419623,1.5186964384 H,0,-2.4982366286,0.2446658537,0.4004461396 C,0,1.4144323165,0.343332648,0.5509816311 H,0,2.4983351266,0.2432933682,0.4004051974 H,0,1.0472039962,-0.0312411926,1.5187175457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.383 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(7,13) 2.5479 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.5478 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3924 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1878 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6475 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3919 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.189 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6466 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2843 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 120.0023 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.1913 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.9961 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.8336 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.943 calculate D2E/DX2 analytically ! ! A13 A(5,7,13) 79.0649 calculate D2E/DX2 analytically ! ! A14 A(5,8,9) 120.0022 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 119.9961 calculate D2E/DX2 analytically ! ! A16 A(5,8,14) 109.9413 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 115.2843 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 90.1966 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 90.8304 calculate D2E/DX2 analytically ! ! A20 A(8,10,15) 79.0739 calculate D2E/DX2 analytically ! ! A21 A(1,11,5) 99.3245 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 121.2403 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 120.0167 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 88.8631 calculate D2E/DX2 analytically ! ! A25 A(5,11,13) 101.6294 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 114.743 calculate D2E/DX2 analytically ! ! A27 A(7,13,11) 69.831 calculate D2E/DX2 analytically ! ! A28 A(2,14,8) 99.3292 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 120.0138 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 121.2414 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 101.6314 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 88.8599 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.7435 calculate D2E/DX2 analytically ! ! A34 A(10,15,14) 69.8352 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.8946 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 169.8978 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -59.7741 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 34.5892 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -169.0905 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 109.9981 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -155.6385 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 0.6817 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 59.7679 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 169.0887 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -34.5948 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -110.0027 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -0.6818 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 155.6347 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,13) 70.5582 calculate D2E/DX2 analytically ! ! D18 D(8,5,7,13) -133.7677 calculate D2E/DX2 analytically ! ! D19 D(11,5,7,13) -20.0472 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) -0.0056 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 154.5205 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,14) -102.3451 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -154.532 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -0.0059 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,14) 103.1285 calculate D2E/DX2 analytically ! ! D26 D(11,5,8,9) 102.3283 calculate D2E/DX2 analytically ! ! D27 D(11,5,8,10) -103.1456 calculate D2E/DX2 analytically ! ! D28 D(11,5,8,14) -0.0112 calculate D2E/DX2 analytically ! ! D29 D(6,5,11,1) 174.0688 calculate D2E/DX2 analytically ! ! D30 D(6,5,11,12) 52.5741 calculate D2E/DX2 analytically ! ! D31 D(6,5,11,13) -62.4703 calculate D2E/DX2 analytically ! ! D32 D(7,5,11,1) -70.6408 calculate D2E/DX2 analytically ! ! D33 D(7,5,11,12) 167.8645 calculate D2E/DX2 analytically ! ! D34 D(7,5,11,13) 52.8201 calculate D2E/DX2 analytically ! ! D35 D(8,5,11,1) 51.8504 calculate D2E/DX2 analytically ! ! D36 D(8,5,11,12) -69.6443 calculate D2E/DX2 analytically ! ! D37 D(8,5,11,13) 175.3113 calculate D2E/DX2 analytically ! ! D38 D(5,7,13,11) 44.7684 calculate D2E/DX2 analytically ! ! D39 D(5,8,10,15) 133.7587 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,15) -70.5676 calculate D2E/DX2 analytically ! ! D41 D(14,8,10,15) 20.0421 calculate D2E/DX2 analytically ! ! D42 D(5,8,14,2) -51.8301 calculate D2E/DX2 analytically ! ! D43 D(5,8,14,15) -175.2902 calculate D2E/DX2 analytically ! ! D44 D(5,8,14,16) 69.6654 calculate D2E/DX2 analytically ! ! D45 D(9,8,14,2) -174.0503 calculate D2E/DX2 analytically ! ! D46 D(9,8,14,15) 62.4896 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,16) -52.5548 calculate D2E/DX2 analytically ! ! D48 D(10,8,14,2) 70.6593 calculate D2E/DX2 analytically ! ! D49 D(10,8,14,15) -52.8009 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,16) -167.8452 calculate D2E/DX2 analytically ! ! D51 D(8,10,15,14) -44.7537 calculate D2E/DX2 analytically ! ! D52 D(1,11,13,7) 86.5692 calculate D2E/DX2 analytically ! ! D53 D(5,11,13,7) -21.4869 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,7) -115.6469 calculate D2E/DX2 analytically ! ! D55 D(2,14,15,10) -86.5802 calculate D2E/DX2 analytically ! ! D56 D(8,14,15,10) 21.4817 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,10) 115.6391 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698407 1.277452 -0.174308 2 6 0 0.699082 1.277061 -0.174285 3 1 0 -1.222147 1.926830 -0.894069 4 1 0 1.223201 1.926160 -0.894023 5 6 0 -0.691931 -1.427225 -0.361216 6 1 0 -1.242369 -2.034171 0.372986 7 1 0 -1.241498 -1.194810 -1.284894 8 6 0 0.691074 -1.427724 -0.361054 9 1 0 1.240901 -2.034996 0.373336 10 1 0 1.241022 -1.195802 -1.284625 11 6 0 -1.414275 0.344145 0.550981 12 1 0 -1.047209 -0.030642 1.518696 13 1 0 -2.498237 0.244666 0.400446 14 6 0 1.414432 0.343333 0.550982 15 1 0 2.498335 0.243293 0.400405 16 1 0 1.047204 -0.031241 1.518718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397489 0.000000 3 H 1.101840 2.152071 0.000000 4 H 2.152066 1.101841 2.445348 0.000000 5 C 2.711134 3.046805 3.437258 3.898307 0.000000 6 H 3.400334 3.877241 4.158769 4.834105 1.100190 7 H 2.764132 3.333084 3.146069 3.995994 1.099646 8 C 3.046885 2.711237 3.898404 3.437404 1.383005 9 H 3.877260 3.400468 4.834148 4.158999 2.155178 10 H 3.333343 2.764346 3.996319 3.146352 2.154657 11 C 1.381873 2.421285 2.151737 3.398100 2.119347 12 H 2.167726 2.761486 3.111870 3.847733 2.368699 13 H 2.153224 3.408666 2.476661 4.283943 2.576449 14 C 2.421304 1.381878 3.398115 2.151732 2.898921 15 H 3.408657 2.153197 4.283917 2.476601 3.680828 16 H 2.761553 2.167741 3.847796 3.111866 2.916763 6 7 8 9 10 6 H 0.000000 7 H 1.858250 0.000000 8 C 2.155179 2.154661 0.000000 9 H 2.483270 3.101281 1.100190 0.000000 10 H 3.101253 2.482520 1.099642 1.858246 0.000000 11 C 2.391155 2.401805 2.898935 3.569570 3.576519 12 H 2.316219 3.041900 2.916664 3.250344 3.801606 13 H 2.602125 2.547911 3.680825 4.379354 4.347007 14 C 3.569706 3.576351 2.119362 2.391259 2.401761 15 H 4.379551 4.346806 2.576492 2.602398 2.547775 16 H 3.250627 3.801616 2.368657 2.316129 3.041792 11 12 13 14 15 11 C 0.000000 12 H 1.100762 0.000000 13 H 1.098876 1.852501 0.000000 14 C 2.828708 2.671330 3.916807 0.000000 15 H 3.916805 3.727800 4.996572 1.098875 0.000000 16 H 2.671387 2.094413 3.727842 1.100761 1.852505 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 1.255028 0.698626 -0.286704 2 6 0 1.254891 -0.698863 -0.286721 3 1 0 1.843375 1.222512 -1.057056 4 1 0 1.843149 -1.222836 -1.057083 5 6 0 -1.455877 0.691663 -0.252150 6 1 0 -2.000948 1.241963 0.529186 7 1 0 -1.299755 1.241307 -1.191692 8 6 0 -1.456114 -0.691342 -0.252020 9 1 0 -2.001297 -1.241307 0.529474 10 1 0 -1.300278 -1.241214 -1.191472 11 6 0 0.383930 1.414297 0.512405 12 1 0 0.089474 1.047126 1.507472 13 1 0 0.272298 2.498246 0.370552 14 6 0 0.383627 -1.414411 0.512326 15 1 0 0.271821 -2.498326 0.370364 16 1 0 0.089254 -1.047287 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760113 3.8584838 2.4541078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989998443 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\DielsAlderProductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654747270 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17075 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43861 -0.42477 Alpha occ. eigenvalues -- -0.32498 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878534 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212172 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212177 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.897583 0.000000 0.000000 0.000000 14 C 0.000000 4.169153 0.000000 0.000000 15 H 0.000000 0.000000 0.897587 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165121 2 C -0.165132 3 H 0.121466 4 H 0.121463 5 C -0.212172 6 H 0.104651 7 H 0.107997 8 C -0.212177 9 H 0.104647 10 H 0.108000 11 C -0.169153 12 H 0.109926 13 H 0.102417 14 C -0.169153 15 H 0.102413 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C -0.043669 5 C 0.000477 8 C 0.000470 11 C 0.043190 14 C 0.043187 APT charges: 1 1 C -0.168939 2 C -0.168953 3 H 0.101530 4 H 0.101527 5 C -0.129101 6 H 0.064691 7 H 0.052405 8 C -0.129120 9 H 0.064684 10 H 0.052416 11 C -0.032891 12 H 0.044899 13 H 0.067400 14 C -0.032878 15 H 0.067394 16 H 0.044898 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067409 2 C -0.067426 5 C -0.012005 8 C -0.012021 11 C 0.079408 14 C 0.079414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5455 Y= 0.0001 Z= 0.1268 Tot= 0.5600 N-N= 1.421989998443D+02 E-N=-2.403659648325D+02 KE=-2.140076297583D+01 Exact polarizability: 66.760 0.001 74.370 -8.398 0.001 41.023 Approx polarizability: 55.342 0.002 63.281 -7.307 0.001 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1403 -0.6672 -0.0145 -0.0032 0.2192 3.2291 Low frequencies --- 6.4365 147.5364 246.6666 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3287843 1.4037413 1.2383192 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.1403 147.5361 246.6666 Red. masses -- 6.2243 1.9528 4.8549 Frc consts -- 3.3526 0.0250 0.1740 IR Inten -- 5.6277 0.2691 0.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 2 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 4 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 7 1 -0.22 -0.06 -0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 8 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 9 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 10 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 11 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 12 1 0.27 0.08 0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 13 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 14 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 15 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 16 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.4779 389.6780 422.1284 Red. masses -- 2.8228 2.8259 2.0636 Frc consts -- 0.1235 0.2528 0.2167 IR Inten -- 0.4646 0.0432 2.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 6 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 7 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 9 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 11 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 12 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 13 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 14 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 15 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.1915 629.6349 685.4387 Red. masses -- 3.5570 2.0823 1.0989 Frc consts -- 0.5370 0.4864 0.3042 IR Inten -- 0.8523 0.5514 1.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 1 0.25 0.06 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 4 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 10 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 11 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 12 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 13 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 15 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4391 816.7352 876.3139 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2628 0.3684 0.3695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 3 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 5 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 6 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 7 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 8 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 9 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 10 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 11 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 12 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.03 0.01 -0.01 13 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1148 923.2045 938.4780 Red. masses -- 1.2154 1.1518 1.0717 Frc consts -- 0.6010 0.5784 0.5561 IR Inten -- 2.3009 29.1776 0.9514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 6 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 7 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 8 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 9 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.23 10 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 11 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 13 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 14 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 15 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3426 992.4569 1046.2791 Red. masses -- 1.4586 1.2845 1.0831 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6235 2.4848 1.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 4 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 6 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 7 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 9 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 10 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 11 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 12 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 13 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4700 1100.6009 1101.0777 Red. masses -- 1.5753 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9714 IR Inten -- 0.1013 35.3085 0.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 2 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 3 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 4 1 0.01 -0.21 0.02 -0.01 0.04 -0.01 0.00 -0.14 0.04 5 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 6 1 0.12 0.04 0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 7 1 0.20 0.01 0.04 0.35 0.11 0.11 -0.31 -0.04 -0.08 8 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 9 1 -0.12 0.04 -0.06 0.31 -0.09 0.16 0.27 -0.10 0.13 10 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.30 -0.04 0.07 11 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 12 1 0.37 -0.22 -0.02 0.33 0.05 0.10 -0.25 -0.19 -0.15 13 1 -0.21 0.11 0.36 0.26 0.04 0.12 -0.39 0.00 0.01 14 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 15 1 0.21 0.11 -0.36 0.27 -0.04 0.12 0.38 0.00 -0.02 16 1 -0.37 -0.22 0.02 0.34 -0.05 0.11 0.24 -0.18 0.14 22 23 24 A A A Frequencies -- 1170.6361 1208.2930 1267.9950 Red. masses -- 1.4781 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0800 0.2402 0.4098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 11 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 12 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 13 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 14 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6482 1370.8559 1393.0644 Red. masses -- 1.1966 1.2495 1.1026 Frc consts -- 1.2918 1.3835 1.2608 IR Inten -- 0.0217 0.4095 0.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 2 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 3 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 4 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 5 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 6 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 7 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 8 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 9 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 10 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 11 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 12 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 13 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.03 -0.40 14 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.5831 1484.0452 1540.3957 Red. masses -- 1.1157 1.8373 3.7933 Frc consts -- 1.2803 2.3840 5.3032 IR Inten -- 0.2917 0.9719 3.6840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 6 0.01 0.01 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 3 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 4 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 5 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 7 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 11 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 12 1 0.08 -0.18 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 13 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 15 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 16 1 -0.08 -0.18 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6574 1720.2984 3144.7482 Red. masses -- 6.6518 8.8673 1.0978 Frc consts -- 11.1888 15.4614 6.3967 IR Inten -- 3.8906 0.0609 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 6 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 11 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 12 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 13 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 14 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 16 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2196 3150.6933 3174.3115 Red. masses -- 1.0938 1.0914 1.1088 Frc consts -- 6.3911 6.3835 6.5827 IR Inten -- 3.0297 0.7786 7.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 4 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 6 1 -0.02 0.03 0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 7 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 9 1 -0.02 -0.03 0.04 0.08 0.09 -0.11 0.28 0.30 -0.40 10 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 11 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 12 1 0.16 0.18 -0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 13 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 14 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 16 1 0.16 -0.18 -0.52 0.14 -0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6112 3183.4748 3187.2163 Red. masses -- 1.0851 1.0858 1.0505 Frc consts -- 6.4430 6.4836 6.2872 IR Inten -- 12.3664 42.2874 18.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.20 -0.19 -0.29 7 1 0.00 -0.01 0.02 0.01 0.02 -0.04 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.19 -0.29 10 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 11 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 13 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 14 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 16 1 0.08 -0.08 -0.26 -0.07 0.07 0.22 -0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.9416 3197.9215 3198.5966 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3564 6.3323 IR Inten -- 2.0552 4.4255 40.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 -0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 4 1 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 0.22 -0.04 0.04 0.06 0.18 -0.18 -0.27 7 1 0.05 0.17 -0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 8 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 9 1 0.14 0.14 -0.22 -0.04 -0.04 0.06 -0.18 -0.18 0.27 10 1 -0.05 0.17 0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 11 6 -0.01 0.03 0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 12 1 0.07 0.10 -0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 13 1 0.05 -0.46 0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 14 6 0.01 0.03 -0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 15 1 -0.05 -0.46 -0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 16 1 -0.07 0.10 0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.41695 467.73326 735.39605 X 0.99964 0.00005 -0.02694 Y -0.00005 1.00000 0.00000 Z 0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18518 0.11778 Rotational constants (GHZ): 4.37601 3.85848 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.1 (Joules/Mol) 88.86857 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.27 354.90 392.03 560.66 607.35 (Kelvin) 728.30 905.90 986.19 1049.50 1175.10 1260.82 1318.08 1328.28 1350.26 1416.25 1427.92 1505.36 1566.06 1583.52 1584.20 1684.28 1738.46 1824.36 1947.60 1972.35 2004.31 2007.93 2135.21 2216.28 2431.04 2475.12 4524.59 4531.02 4533.14 4567.12 4567.55 4580.30 4585.69 4598.24 4601.09 4602.06 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.566 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.984 Vibration 1 0.617 1.905 2.704 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207473D-51 -51.683038 -119.004594 Total V=0 0.287079D+14 13.458001 30.988192 Vib (Bot) 0.526490D-64 -64.278610 -148.006970 Vib (Bot) 1 0.137534D+01 0.138409 0.318699 Vib (Bot) 2 0.792480D+00 -0.101012 -0.232588 Vib (Bot) 3 0.708375D+00 -0.149737 -0.344782 Vib (Bot) 4 0.460823D+00 -0.336466 -0.774742 Vib (Bot) 5 0.415285D+00 -0.381654 -0.878791 Vib (Bot) 6 0.322897D+00 -0.490936 -1.130421 Vib (V=0) 0.728499D+01 0.862429 1.985816 Vib (V=0) 1 0.196341D+01 0.293010 0.674680 Vib (V=0) 2 0.143703D+01 0.157466 0.362578 Vib (V=0) 3 0.136706D+01 0.135788 0.312663 Vib (V=0) 4 0.117997D+01 0.071871 0.165488 Vib (V=0) 5 0.114997D+01 0.060687 0.139736 Vib (V=0) 6 0.109520D+01 0.039493 0.090937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129774 11.811742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036317 0.000011347 0.000050878 2 6 0.000039278 0.000006258 0.000047152 3 1 -0.000000354 -0.000016224 -0.000013525 4 1 0.000000286 -0.000016553 -0.000013948 5 6 0.000137772 -0.000003365 -0.000031778 6 1 0.000006549 0.000006099 0.000011949 7 1 -0.000006415 -0.000022316 0.000000741 8 6 -0.000140475 0.000001847 -0.000033108 9 1 -0.000006513 0.000007444 0.000011742 10 1 0.000008195 -0.000020290 -0.000001156 11 6 0.000050642 -0.000001675 -0.000017198 12 1 -0.000006456 -0.000001701 0.000008273 13 1 0.000003045 0.000024417 -0.000005940 14 6 -0.000053405 0.000005047 -0.000017356 15 1 -0.000001406 0.000020794 -0.000004640 16 1 0.000005574 -0.000001129 0.000007914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140475 RMS 0.000034886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136653 RMS 0.000016508 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07832 0.00143 0.00834 0.00873 0.01076 Eigenvalues --- 0.01116 0.01170 0.01800 0.01997 0.02247 Eigenvalues --- 0.02580 0.02632 0.02639 0.03342 0.03661 Eigenvalues --- 0.03988 0.04296 0.04523 0.04750 0.04776 Eigenvalues --- 0.05014 0.05246 0.06247 0.06671 0.09919 Eigenvalues --- 0.11517 0.11613 0.15314 0.30642 0.31176 Eigenvalues --- 0.32708 0.32805 0.35260 0.35811 0.35880 Eigenvalues --- 0.35888 0.36202 0.36392 0.45642 0.58998 Eigenvalues --- 0.59671 0.71736 Eigenvectors required to have negative eigenvalues: R9 R13 D21 D23 R8 1 -0.51434 -0.51434 -0.17735 0.17731 0.14644 R10 R14 D57 D54 D16 1 -0.14426 -0.14426 0.13015 -0.13014 -0.12852 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023317 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00001 0.00000 -0.00002 -0.00002 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61136 -0.00005 0.00000 -0.00002 -0.00002 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61137 -0.00005 0.00000 -0.00003 -0.00003 2.61134 R6 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 R7 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R8 2.61350 -0.00014 0.00000 -0.00017 -0.00017 2.61333 R9 4.00499 0.00001 0.00000 -0.00016 -0.00016 4.00483 R10 4.81485 0.00001 0.00000 0.00038 0.00038 4.81524 R11 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 R12 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R13 4.00501 0.00001 0.00000 -0.00018 -0.00018 4.00483 R14 4.81460 0.00001 0.00000 0.00064 0.00064 4.81524 R15 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 R16 2.07658 -0.00001 0.00000 0.00002 0.00002 2.07659 R17 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R18 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 A1 2.06634 0.00001 0.00000 0.00001 0.00001 2.06635 A2 2.11513 -0.00002 0.00000 -0.00006 -0.00006 2.11507 A3 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A4 2.06633 0.00001 0.00000 0.00002 0.00002 2.06635 A5 2.11515 -0.00002 0.00000 -0.00008 -0.00008 2.11507 A6 2.08823 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.01209 0.00000 0.00000 -0.00010 -0.00010 2.01199 A8 2.09444 -0.00001 0.00000 -0.00020 -0.00020 2.09424 A9 1.57414 -0.00001 0.00000 -0.00026 -0.00026 1.57387 A10 2.09433 0.00001 0.00000 0.00023 0.00023 2.09455 A11 1.58535 0.00001 0.00000 0.00043 0.00043 1.58578 A12 1.91887 0.00000 0.00000 -0.00002 -0.00002 1.91884 A13 1.37994 0.00000 0.00000 -0.00011 -0.00011 1.37983 A14 2.09443 -0.00001 0.00000 -0.00019 -0.00019 2.09424 A15 2.09433 0.00001 0.00000 0.00023 0.00023 2.09455 A16 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A17 2.01209 0.00000 0.00000 -0.00010 -0.00010 2.01199 A18 1.57423 -0.00001 0.00000 -0.00036 -0.00036 1.57387 A19 1.58529 0.00000 0.00000 0.00049 0.00049 1.58578 A20 1.38010 0.00000 0.00000 -0.00027 -0.00027 1.37983 A21 1.73354 0.00001 0.00000 0.00025 0.00025 1.73379 A22 2.11604 0.00001 0.00000 0.00010 0.00010 2.11615 A23 2.09469 -0.00001 0.00000 -0.00031 -0.00031 2.09438 A24 1.55095 0.00000 0.00000 0.00012 0.00012 1.55107 A25 1.77377 0.00000 0.00000 0.00015 0.00015 1.77392 A26 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A27 1.21878 0.00001 0.00000 0.00014 0.00014 1.21892 A28 1.73362 0.00001 0.00000 0.00017 0.00017 1.73379 A29 2.09464 -0.00001 0.00000 -0.00026 -0.00026 2.09438 A30 2.11606 0.00001 0.00000 0.00009 0.00009 2.11615 A31 1.77380 0.00000 0.00000 0.00012 0.00012 1.77392 A32 1.55090 0.00000 0.00000 0.00018 0.00018 1.55107 A33 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A34 1.21885 0.00001 0.00000 0.00007 0.00007 1.21893 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.96522 0.00001 0.00000 0.00056 0.00056 -2.96467 D3 2.96528 -0.00001 0.00000 -0.00061 -0.00061 2.96467 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -1.04326 0.00000 0.00000 0.00017 0.00017 -1.04308 D6 0.60370 0.00001 0.00000 0.00049 0.00049 0.60419 D7 -2.95119 0.00000 0.00000 -0.00007 -0.00007 -2.95126 D8 1.91983 -0.00001 0.00000 -0.00043 -0.00043 1.91940 D9 -2.71640 0.00000 0.00000 -0.00011 -0.00011 -2.71651 D10 0.01190 -0.00001 0.00000 -0.00067 -0.00067 0.01123 D11 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D12 2.95116 0.00000 0.00000 0.00010 0.00010 2.95126 D13 -0.60379 -0.00001 0.00000 -0.00040 -0.00040 -0.60419 D14 -1.91991 0.00001 0.00000 0.00051 0.00051 -1.91940 D15 -0.01190 0.00001 0.00000 0.00067 0.00067 -0.01123 D16 2.71634 0.00000 0.00000 0.00018 0.00018 2.71651 D17 1.23147 0.00000 0.00000 0.00017 0.00017 1.23165 D18 -2.33469 0.00000 0.00000 -0.00005 -0.00005 -2.33473 D19 -0.34989 0.00000 0.00000 0.00026 0.00026 -0.34963 D20 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D21 2.69689 0.00000 0.00000 -0.00010 -0.00010 2.69679 D22 -1.78626 0.00001 0.00000 0.00064 0.00064 -1.78562 D23 -2.69709 0.00000 0.00000 0.00030 0.00030 -2.69679 D24 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D25 1.79993 0.00001 0.00000 0.00084 0.00084 1.80077 D26 1.78597 -0.00001 0.00000 -0.00035 -0.00035 1.78562 D27 -1.80023 -0.00001 0.00000 -0.00054 -0.00054 -1.80077 D28 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D29 3.03807 0.00000 0.00000 -0.00055 -0.00055 3.03753 D30 0.91759 -0.00001 0.00000 -0.00069 -0.00069 0.91690 D31 -1.09031 -0.00001 0.00000 -0.00074 -0.00074 -1.09105 D32 -1.23291 0.00000 0.00000 -0.00064 -0.00064 -1.23356 D33 2.92979 -0.00001 0.00000 -0.00079 -0.00079 2.92900 D34 0.92189 -0.00001 0.00000 -0.00083 -0.00083 0.92105 D35 0.90496 0.00001 0.00000 -0.00021 -0.00021 0.90475 D36 -1.21552 0.00000 0.00000 -0.00036 -0.00036 -1.21588 D37 3.05976 0.00000 0.00000 -0.00040 -0.00040 3.05936 D38 0.78136 -0.00001 0.00000 -0.00081 -0.00081 0.78054 D39 2.33453 0.00000 0.00000 0.00021 0.00021 2.33473 D40 -1.23164 0.00000 0.00000 -0.00001 -0.00001 -1.23165 D41 0.34980 0.00000 0.00000 -0.00017 -0.00017 0.34963 D42 -0.90461 -0.00001 0.00000 -0.00014 -0.00014 -0.90475 D43 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D44 1.21589 -0.00001 0.00000 -0.00001 -0.00001 1.21588 D45 -3.03775 0.00000 0.00000 0.00022 0.00022 -3.03753 D46 1.09065 0.00001 0.00000 0.00040 0.00040 1.09105 D47 -0.91725 0.00001 0.00000 0.00036 0.00036 -0.91690 D48 1.23324 0.00000 0.00000 0.00032 0.00032 1.23356 D49 -0.92155 0.00001 0.00000 0.00050 0.00050 -0.92105 D50 -2.92945 0.00001 0.00000 0.00046 0.00046 -2.92900 D51 -0.78110 0.00001 0.00000 0.00056 0.00056 -0.78054 D52 1.51092 0.00001 0.00000 0.00059 0.00059 1.51151 D53 -0.37502 0.00001 0.00000 0.00031 0.00031 -0.37471 D54 -2.01842 0.00000 0.00000 0.00010 0.00010 -2.01832 D55 -1.51111 -0.00001 0.00000 -0.00040 -0.00040 -1.51151 D56 0.37493 0.00000 0.00000 -0.00022 -0.00022 0.37471 D57 2.01828 0.00000 0.00000 0.00004 0.00004 2.01832 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.023842D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.383 -DE/DX = -0.0001 ! ! R9 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R10 R(7,13) 2.5479 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R14 R(10,15) 2.5478 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3924 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.1878 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6475 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.189 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6466 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2843 -DE/DX = 0.0 ! ! A8 A(6,5,8) 120.0023 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.1913 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9961 -DE/DX = 0.0 ! ! A11 A(7,5,11) 90.8336 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.943 -DE/DX = 0.0 ! ! A13 A(5,7,13) 79.0649 -DE/DX = 0.0 ! ! A14 A(5,8,9) 120.0022 -DE/DX = 0.0 ! ! A15 A(5,8,10) 119.9961 -DE/DX = 0.0 ! ! A16 A(5,8,14) 109.9413 -DE/DX = 0.0 ! ! A17 A(9,8,10) 115.2843 -DE/DX = 0.0 ! ! A18 A(9,8,14) 90.1966 -DE/DX = 0.0 ! ! A19 A(10,8,14) 90.8304 -DE/DX = 0.0 ! ! A20 A(8,10,15) 79.0739 -DE/DX = 0.0 ! ! A21 A(1,11,5) 99.3245 -DE/DX = 0.0 ! ! A22 A(1,11,12) 121.2403 -DE/DX = 0.0 ! ! A23 A(1,11,13) 120.0167 -DE/DX = 0.0 ! ! A24 A(5,11,12) 88.8631 -DE/DX = 0.0 ! ! A25 A(5,11,13) 101.6294 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.743 -DE/DX = 0.0 ! ! A27 A(7,13,11) 69.831 -DE/DX = 0.0 ! ! A28 A(2,14,8) 99.3292 -DE/DX = 0.0 ! ! A29 A(2,14,15) 120.0138 -DE/DX = 0.0 ! ! A30 A(2,14,16) 121.2414 -DE/DX = 0.0 ! ! A31 A(8,14,15) 101.6314 -DE/DX = 0.0 ! ! A32 A(8,14,16) 88.8599 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.7435 -DE/DX = 0.0 ! ! A34 A(10,15,14) 69.8352 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.8946 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 169.8978 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -59.7741 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 34.5892 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -169.0905 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 109.9981 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -155.6385 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 0.6817 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 59.7679 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 169.0887 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -34.5948 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -110.0027 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -0.6818 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 155.6347 -DE/DX = 0.0 ! ! D17 D(6,5,7,13) 70.5582 -DE/DX = 0.0 ! ! D18 D(8,5,7,13) -133.7677 -DE/DX = 0.0 ! ! D19 D(11,5,7,13) -20.0472 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -0.0056 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 154.5205 -DE/DX = 0.0 ! ! D22 D(6,5,8,14) -102.3451 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -154.532 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -0.0059 -DE/DX = 0.0 ! ! D25 D(7,5,8,14) 103.1285 -DE/DX = 0.0 ! ! D26 D(11,5,8,9) 102.3283 -DE/DX = 0.0 ! ! D27 D(11,5,8,10) -103.1456 -DE/DX = 0.0 ! ! D28 D(11,5,8,14) -0.0112 -DE/DX = 0.0 ! ! D29 D(6,5,11,1) 174.0688 -DE/DX = 0.0 ! ! D30 D(6,5,11,12) 52.5741 -DE/DX = 0.0 ! ! D31 D(6,5,11,13) -62.4703 -DE/DX = 0.0 ! ! D32 D(7,5,11,1) -70.6408 -DE/DX = 0.0 ! ! D33 D(7,5,11,12) 167.8645 -DE/DX = 0.0 ! ! D34 D(7,5,11,13) 52.8201 -DE/DX = 0.0 ! ! D35 D(8,5,11,1) 51.8504 -DE/DX = 0.0 ! ! D36 D(8,5,11,12) -69.6443 -DE/DX = 0.0 ! ! D37 D(8,5,11,13) 175.3113 -DE/DX = 0.0 ! ! D38 D(5,7,13,11) 44.7684 -DE/DX = 0.0 ! ! D39 D(5,8,10,15) 133.7587 -DE/DX = 0.0 ! ! D40 D(9,8,10,15) -70.5676 -DE/DX = 0.0 ! ! D41 D(14,8,10,15) 20.0421 -DE/DX = 0.0 ! ! D42 D(5,8,14,2) -51.8301 -DE/DX = 0.0 ! ! D43 D(5,8,14,15) -175.2902 -DE/DX = 0.0 ! ! D44 D(5,8,14,16) 69.6654 -DE/DX = 0.0 ! ! D45 D(9,8,14,2) -174.0503 -DE/DX = 0.0 ! ! D46 D(9,8,14,15) 62.4896 -DE/DX = 0.0 ! ! D47 D(9,8,14,16) -52.5548 -DE/DX = 0.0 ! ! D48 D(10,8,14,2) 70.6593 -DE/DX = 0.0 ! ! D49 D(10,8,14,15) -52.8009 -DE/DX = 0.0 ! ! D50 D(10,8,14,16) -167.8452 -DE/DX = 0.0 ! ! D51 D(8,10,15,14) -44.7537 -DE/DX = 0.0 ! ! D52 D(1,11,13,7) 86.5692 -DE/DX = 0.0 ! ! D53 D(5,11,13,7) -21.4869 -DE/DX = 0.0 ! ! D54 D(12,11,13,7) -115.6469 -DE/DX = 0.0 ! ! D55 D(2,14,15,10) -86.5802 -DE/DX = 0.0 ! ! D56 D(8,14,15,10) 21.4817 -DE/DX = 0.0 ! ! D57 D(16,14,15,10) 115.6391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C6H10|JP1713|25-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-0.6984072173,1.2774516601,-0.1743084897|C,0.69 90821321,1.2770610602,-0.174284915|H,-1.2221472039,1.9268297896,-0.894 0690792|H,1.2232005995,1.9261598267,-0.8940234692|C,-0.6919308577,-1.4 272245905,-0.3612156862|H,-1.2423691494,-2.0341709894,0.3729856136|H,- 1.2414978625,-1.1948095687,-1.2848939384|C,0.6910743964,-1.4277237577, -0.3610541966|H,1.2409009734,-2.0349962355,0.3733356331|H,1.2410223144 ,-1.1958021147,-1.2846248139|C,-1.4142751972,0.344145015,0.5509805794| H,-1.0472086285,-0.0306419623,1.5186964384|H,-2.4982366286,0.244665853 7,0.4004461396|C,1.4144323165,0.343332648,0.5509816311|H,2.4983351266, 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:01:30 2016.