Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6136. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.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 -1.51047 0.67328 -0.25066 C -1.50717 -0.67855 -0.25202 H -1.96686 1.24803 0.56787 H -1.27386 1.25047 -1.15538 H -1.26664 -1.25233 -1.15791 H -1.96121 -1.25728 0.56499 C 0.44023 1.43715 0.52233 C 1.23955 0.71612 -0.29979 H 0.32946 2.52297 0.39819 H 0.04875 1.03985 1.47004 H 1.7997 1.21316 -1.1089 C 1.24198 -0.7119 -0.29944 C 0.44544 -1.43544 0.52303 H 1.80282 -1.20759 -1.10894 H 0.33847 -2.52168 0.39891 H 0.052 -1.03954 1.47045 Add virtual bond connecting atoms C7 and C1 Dist= 4.22D+00. Add virtual bond connecting atoms H10 and C1 Dist= 4.44D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.19D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.22D+00. Add virtual bond connecting atoms H16 and C2 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.233 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3508 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.099 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.233 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.3512 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.2181 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3545 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0985 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.1025 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.428 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3544 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1025 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0985 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6382 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5919 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8948 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 98.9195 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 115.326 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 85.7611 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 85.2524 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 112.2036 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 121.5651 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 121.6458 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 109.9221 calculate D2E/DX2 analytically ! ! A12 A(1,2,16) 98.8829 calculate D2E/DX2 analytically ! ! A13 A(5,2,6) 115.3506 calculate D2E/DX2 analytically ! ! A14 A(5,2,13) 85.2822 calculate D2E/DX2 analytically ! ! A15 A(5,2,16) 112.246 calculate D2E/DX2 analytically ! ! A16 A(6,2,13) 85.6853 calculate D2E/DX2 analytically ! ! A17 A(6,2,16) 69.428 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 97.0834 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 102.1763 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 121.137 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.7418 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 114.7475 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.3501 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 122.2197 calculate D2E/DX2 analytically ! ! A25 A(11,8,12) 116.7537 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 86.5065 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 122.2325 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 116.7615 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.3215 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 97.0317 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 102.1697 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.1235 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 122.7722 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 114.7409 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 165.7109 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0355 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -97.3976 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -71.2141 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0655 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -165.6099 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 96.9569 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 123.1404 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,5) -96.7824 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,6) 97.5422 calculate D2E/DX2 analytically ! ! D11 D(7,1,2,13) 0.1091 calculate D2E/DX2 analytically ! ! D12 D(7,1,2,16) 26.2925 calculate D2E/DX2 analytically ! ! D13 D(10,1,2,5) -123.0002 calculate D2E/DX2 analytically ! ! D14 D(10,1,2,6) 71.3245 calculate D2E/DX2 analytically ! ! D15 D(10,1,2,13) -26.1087 calculate D2E/DX2 analytically ! ! D16 D(10,1,2,16) 0.0748 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,8) 51.8574 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,9) 175.904 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 174.0356 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,9) -61.9178 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,8) -70.079 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,9) 53.9677 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,12) -52.0463 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,15) -176.0588 calculate D2E/DX2 analytically ! ! D25 D(5,2,13,12) 69.876 calculate D2E/DX2 analytically ! ! D26 D(5,2,13,15) -54.1366 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,12) -174.2076 calculate D2E/DX2 analytically ! ! D28 D(6,2,13,15) 61.7798 calculate D2E/DX2 analytically ! ! D29 D(7,3,10,1) -52.1259 calculate D2E/DX2 analytically ! ! D30 D(1,7,8,11) 109.2059 calculate D2E/DX2 analytically ! ! D31 D(1,7,8,12) -61.0597 calculate D2E/DX2 analytically ! ! D32 D(9,7,8,11) 0.3381 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,12) -169.9275 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,11) -165.5743 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,12) 24.1601 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,3) -116.3238 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,3) 76.9384 calculate D2E/DX2 analytically ! ! D38 D(7,8,12,13) -0.0113 calculate D2E/DX2 analytically ! ! D39 D(7,8,12,14) 170.5271 calculate D2E/DX2 analytically ! ! D40 D(11,8,12,13) -170.6069 calculate D2E/DX2 analytically ! ! D41 D(11,8,12,14) -0.0685 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,2) 61.093 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) 169.913 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) -24.1233 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,2) -109.1169 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) -0.2968 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) 165.6668 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 -1.510469 0.673284 -0.250658 2 6 0 -1.507169 -0.678550 -0.252017 3 1 0 -1.966860 1.248025 0.567868 4 1 0 -1.273858 1.250466 -1.155385 5 1 0 -1.266637 -1.252326 -1.157914 6 1 0 -1.961208 -1.257277 0.564991 7 6 0 0.440232 1.437145 0.522333 8 6 0 1.239552 0.716120 -0.299795 9 1 0 0.329462 2.522965 0.398187 10 1 0 0.048748 1.039850 1.470043 11 1 0 1.799704 1.213164 -1.108902 12 6 0 1.241976 -0.711904 -0.299442 13 6 0 0.445436 -1.435439 0.523027 14 1 0 1.802823 -1.207592 -1.108942 15 1 0 0.338474 -2.521677 0.398912 16 1 0 0.051996 -1.039541 1.470448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351839 0.000000 3 H 1.099365 2.143647 0.000000 4 H 1.098934 2.142805 1.857379 0.000000 5 H 2.142555 1.098965 3.117754 2.502804 0.000000 6 H 2.143715 1.099353 2.505310 3.117839 1.857648 7 C 2.232988 2.977945 2.414940 2.405762 3.601373 8 C 2.750794 3.080887 3.364051 2.708282 3.300323 9 H 2.688432 3.747757 2.631988 2.569722 4.384268 10 H 2.350817 2.887779 2.218093 2.947289 3.726992 11 H 3.461980 3.904900 4.123079 3.074140 3.934907 12 C 3.081734 2.749756 3.858779 3.303476 2.705951 13 C 2.978400 2.232989 3.608623 3.603765 2.406302 14 H 3.905413 3.459805 4.801276 3.938295 3.070176 15 H 3.748108 2.688349 4.421964 4.386857 2.571253 16 H 2.887434 2.351211 3.181728 3.727871 2.948281 6 7 8 9 10 6 H 0.000000 7 C 3.609522 0.000000 8 C 3.858370 1.354505 0.000000 9 H 4.423259 1.098493 2.140124 0.000000 10 H 3.183683 1.099662 2.157577 1.851298 0.000000 11 H 4.800985 2.135243 1.102487 2.479618 3.121994 12 C 3.362300 2.436498 1.428026 3.432746 2.761071 13 C 2.413594 2.872589 2.436568 3.962069 2.679786 14 H 4.119763 3.392985 2.161634 4.284773 3.844338 15 H 2.629606 3.962053 3.432706 5.044651 3.730381 16 H 2.218164 2.680229 2.761593 3.730708 2.079394 11 12 13 14 15 11 H 0.000000 12 C 2.161521 0.000000 13 C 3.392983 1.354413 0.000000 14 H 2.420758 1.102517 2.134885 0.000000 15 H 4.284593 2.139929 1.098526 2.478863 0.000000 16 H 3.844765 2.157757 1.099608 3.122001 1.851213 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 -1.510469 0.673284 -0.250657 2 6 0 -1.507169 -0.678550 -0.252017 3 1 0 -1.966860 1.248025 0.567868 4 1 0 -1.273858 1.250466 -1.155385 5 1 0 -1.266637 -1.252326 -1.157914 6 1 0 -1.961208 -1.257277 0.564991 7 6 0 0.440232 1.437145 0.522333 8 6 0 1.239552 0.716120 -0.299795 9 1 0 0.329462 2.522965 0.398187 10 1 0 0.048748 1.039850 1.470043 11 1 0 1.799704 1.213164 -1.108902 12 6 0 1.241976 -0.711904 -0.299442 13 6 0 0.445436 -1.435439 0.523027 14 1 0 1.802823 -1.207592 -1.108942 15 1 0 0.338474 -2.521677 0.398912 16 1 0 0.051996 -1.039541 1.470448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965673 3.7501797 2.3939218 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 141.7518109276 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) = 0.104657939216 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0049 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=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.74D-03 Max=3.11D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.08D-04 Max=4.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.41D-05 Max=6.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.45D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.91D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.48D-07 Max=1.90D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=4.32D-08 Max=4.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.99D-09 Max=7.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.36322 -1.18156 -1.11776 -0.88762 -0.80642 Alpha occ. eigenvalues -- -0.68856 -0.62057 -0.58447 -0.53893 -0.51395 Alpha occ. eigenvalues -- -0.50413 -0.45983 -0.45474 -0.43823 -0.42443 Alpha occ. eigenvalues -- -0.33627 -0.32883 Alpha virt. eigenvalues -- 0.02078 0.04449 0.10001 0.15001 0.15430 Alpha virt. eigenvalues -- 0.15447 0.16122 0.16739 0.16919 0.18936 Alpha virt. eigenvalues -- 0.19045 0.19172 0.20822 0.20833 0.21477 Alpha virt. eigenvalues -- 0.21591 0.22290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222538 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.222472 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893238 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888417 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888448 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893136 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.180026 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.157602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886281 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878504 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157525 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.180060 0.000000 0.000000 0.000000 14 H 0.000000 0.878533 0.000000 0.000000 15 H 0.000000 0.000000 0.893490 0.000000 16 H 0.000000 0.000000 0.000000 0.886271 Mulliken charges: 1 1 C -0.222538 2 C -0.222472 3 H 0.106762 4 H 0.111583 5 H 0.111552 6 H 0.106864 7 C -0.180026 8 C -0.157602 9 H 0.106539 10 H 0.113719 11 H 0.121496 12 C -0.157525 13 C -0.180060 14 H 0.121467 15 H 0.106510 16 H 0.113729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004192 2 C -0.004055 7 C 0.040232 8 C -0.036106 12 C -0.036058 13 C 0.040180 APT charges: 1 1 C -0.222538 2 C -0.222472 3 H 0.106762 4 H 0.111583 5 H 0.111552 6 H 0.106864 7 C -0.180026 8 C -0.157602 9 H 0.106539 10 H 0.113719 11 H 0.121496 12 C -0.157525 13 C -0.180060 14 H 0.121467 15 H 0.106510 16 H 0.113729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004192 2 C -0.004055 7 C 0.040232 8 C -0.036106 12 C -0.036058 13 C 0.040180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3332 Y= -0.0010 Z= 0.1390 Tot= 0.3610 N-N= 1.417518109276D+02 E-N=-2.394010691730D+02 KE=-2.139422549193D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.855 -0.050 60.521 -13.417 -0.016 29.743 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 -0.020117573 -0.007899086 -0.007972794 2 6 -0.020123408 0.007848528 -0.008036698 3 1 0.000009615 0.000008312 0.000003956 4 1 0.000023954 -0.000001759 0.000023731 5 1 -0.000026819 -0.000023971 0.000046123 6 1 0.000005161 -0.000012087 -0.000005130 7 6 0.020186996 0.007778947 0.007921418 8 6 -0.000051539 0.000106147 0.000061636 9 1 -0.000003339 0.000003306 -0.000000448 10 1 -0.000018110 0.000029434 -0.000014861 11 1 -0.000014006 -0.000000961 0.000001238 12 6 -0.000040187 -0.000071554 -0.000033610 13 6 0.020119086 -0.007795364 0.007951332 14 1 0.000038285 0.000033439 0.000023137 15 1 0.000001273 -0.000000634 0.000015133 16 1 0.000010610 -0.000002699 0.000015836 ------------------------------------------------------------------- Cartesian Forces: Max 0.020186996 RMS 0.006647991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018849094 RMS 0.002866224 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 --- -0.00336 0.00171 0.00700 0.00936 0.01241 Eigenvalues --- 0.01460 0.01527 0.01577 0.01765 0.02001 Eigenvalues --- 0.02207 0.02292 0.02594 0.02788 0.03258 Eigenvalues --- 0.03841 0.04654 0.04857 0.05158 0.06078 Eigenvalues --- 0.06544 0.06649 0.07684 0.09434 0.09723 Eigenvalues --- 0.11654 0.11716 0.14446 0.29296 0.30557 Eigenvalues --- 0.33356 0.34796 0.35204 0.35997 0.36437 Eigenvalues --- 0.36540 0.36587 0.37344 0.48296 0.65788 Eigenvalues --- 0.66488 0.76345 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D35 D6 1 -0.44164 -0.43377 -0.25584 0.24432 0.23220 D1 D47 D34 D36 A26 1 -0.23134 -0.19645 0.18685 -0.15994 -0.15441 RFO step: Lambda0=1.855821939D-02 Lambda=-6.94788297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.03169127 RMS(Int)= 0.00186614 Iteration 2 RMS(Cart)= 0.00146821 RMS(Int)= 0.00105187 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00105187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55461 -0.00119 0.00000 0.02198 0.02169 2.57630 R2 2.07750 -0.00129 0.00000 0.00061 0.00069 2.07819 R3 2.07668 -0.00002 0.00000 0.00092 0.00092 2.07760 R4 4.21974 0.01684 0.00000 -0.13270 -0.13292 4.08682 R5 4.44240 0.00430 0.00000 0.02025 0.02021 4.46261 R6 2.07674 -0.00003 0.00000 0.00068 0.00068 2.07742 R7 2.07748 0.00000 0.00000 0.00076 0.00076 2.07824 R8 4.21974 0.01885 0.00000 -0.12064 -0.12062 4.09912 R9 4.44314 0.00384 0.00000 0.00892 0.00878 4.45193 R10 4.19159 0.00207 0.00000 0.10646 0.10617 4.29776 R11 2.55964 0.00066 0.00000 0.01900 0.01914 2.57878 R12 2.07585 0.00000 0.00000 0.00103 0.00103 2.07688 R13 2.07806 -0.00006 0.00000 0.00051 0.00114 2.07920 R14 2.08340 -0.00001 0.00000 -0.00082 -0.00082 2.08258 R15 2.69858 0.00121 0.00000 -0.02221 -0.02192 2.67666 R16 2.55947 0.00048 0.00000 0.01849 0.01866 2.57812 R17 2.08346 -0.00001 0.00000 -0.00079 -0.00079 2.08267 R18 2.07591 0.00000 0.00000 0.00088 0.00088 2.07679 R19 2.07796 -0.00086 0.00000 0.00031 0.00058 2.07854 A1 2.12299 0.00095 0.00000 -0.01083 -0.01199 2.11099 A2 2.12218 -0.00075 0.00000 -0.01590 -0.01879 2.10338 A3 1.91803 -0.00066 0.00000 0.00003 -0.00038 1.91765 A4 1.72647 0.00059 0.00000 -0.00095 0.00005 1.72652 A5 2.01282 -0.00003 0.00000 -0.00316 -0.00815 2.00467 A6 1.49681 -0.00084 0.00000 0.04602 0.04639 1.54321 A7 1.48794 0.00081 0.00000 0.08021 0.08136 1.56929 A8 1.95832 -0.00022 0.00000 0.08103 0.08080 2.03912 A9 2.12171 -0.00070 0.00000 -0.01542 -0.01834 2.10337 A10 2.12312 0.00080 0.00000 -0.01136 -0.01309 2.11003 A11 1.91850 -0.00155 0.00000 0.00136 0.00093 1.91943 A12 1.72583 -0.00012 0.00000 0.00009 0.00116 1.72699 A13 2.01325 -0.00002 0.00000 -0.00313 -0.00761 2.00564 A14 1.48845 0.00108 0.00000 0.07919 0.08024 1.56869 A15 1.95906 -0.00017 0.00000 0.08045 0.08033 2.03940 A16 1.49549 0.00026 0.00000 0.04592 0.04663 1.54212 A17 1.21175 0.00042 0.00000 0.04233 0.04206 1.25381 A18 1.69443 0.00364 0.00000 0.04403 0.04450 1.73892 A19 1.78331 -0.00006 0.00000 -0.02559 -0.02603 1.75729 A20 2.11424 -0.00021 0.00000 -0.01091 -0.01111 2.10313 A21 2.14225 0.00092 0.00000 -0.00943 -0.01296 2.12929 A22 2.00272 -0.00035 0.00000 -0.00070 -0.00179 2.00094 A23 2.10050 -0.00013 0.00000 -0.00479 -0.00457 2.09593 A24 2.13314 0.00026 0.00000 -0.01327 -0.01409 2.11904 A25 2.03774 -0.00003 0.00000 0.01380 0.01404 2.05177 A26 1.50982 0.00581 0.00000 -0.06554 -0.06478 1.44505 A27 2.13336 -0.00010 0.00000 -0.01285 -0.01363 2.11973 A28 2.03787 0.00011 0.00000 0.01372 0.01396 2.05184 A29 2.10001 0.00006 0.00000 -0.00487 -0.00464 2.09536 A30 1.69352 0.00369 0.00000 0.04028 0.04064 1.73417 A31 1.78320 -0.00031 0.00000 -0.02336 -0.02361 1.75958 A32 2.11400 0.00001 0.00000 -0.00916 -0.00920 2.10481 A33 2.14278 0.00083 0.00000 -0.00707 -0.00900 2.13378 A34 2.00261 -0.00022 0.00000 -0.00179 -0.00336 1.99925 D1 2.89220 0.00089 0.00000 -0.14511 -0.14441 2.74779 D2 0.00062 0.00054 0.00000 0.00180 0.00180 0.00242 D3 -1.69991 0.00090 0.00000 -0.05175 -0.05145 -1.75136 D4 -1.24292 0.00016 0.00000 -0.04852 -0.04844 -1.29136 D5 0.00114 0.00006 0.00000 0.00146 0.00144 0.00259 D6 -2.89044 -0.00029 0.00000 0.14836 0.14765 -2.74279 D7 1.69222 0.00007 0.00000 0.09482 0.09441 1.78662 D8 2.14921 -0.00067 0.00000 0.09805 0.09741 2.24662 D9 -1.68917 -0.00019 0.00000 -0.09210 -0.09183 -1.78100 D10 1.70243 -0.00054 0.00000 0.05481 0.05438 1.75681 D11 0.00190 -0.00018 0.00000 0.00126 0.00113 0.00304 D12 0.45889 -0.00092 0.00000 0.00449 0.00414 0.46303 D13 -2.14676 0.00030 0.00000 -0.09478 -0.09391 -2.24067 D14 1.24485 -0.00005 0.00000 0.05212 0.05229 1.29714 D15 -0.45568 0.00031 0.00000 -0.00142 -0.00095 -0.45663 D16 0.00131 -0.00043 0.00000 0.00180 0.00206 0.00336 D17 0.90508 -0.00158 0.00000 -0.00966 -0.00925 0.89583 D18 3.07010 -0.00056 0.00000 -0.01369 -0.01402 3.05609 D19 3.03749 -0.00097 0.00000 -0.00375 -0.00386 3.03363 D20 -1.08067 0.00005 0.00000 -0.00777 -0.00863 -1.08930 D21 -1.22311 -0.00099 0.00000 -0.02269 -0.02155 -1.24466 D22 0.94191 0.00002 0.00000 -0.02671 -0.02632 0.91560 D23 -0.90838 0.00171 0.00000 0.00782 0.00783 -0.90055 D24 -3.07281 0.00053 0.00000 0.01062 0.01107 -3.06174 D25 1.21957 0.00117 0.00000 0.02122 0.02051 1.24007 D26 -0.94486 -0.00002 0.00000 0.02401 0.02375 -0.92111 D27 -3.04050 0.00098 0.00000 0.00234 0.00328 -3.03721 D28 1.07826 -0.00021 0.00000 0.00513 0.00652 1.08479 D29 -0.90977 -0.00149 0.00000 0.03968 0.04168 -0.86808 D30 1.90600 0.00198 0.00000 -0.00248 -0.00280 1.90320 D31 -1.06569 0.00133 0.00000 0.02653 0.02585 -1.03984 D32 0.00590 -0.00036 0.00000 0.00234 0.00263 0.00853 D33 -2.96579 -0.00101 0.00000 0.03136 0.03128 -2.93451 D34 -2.88982 -0.00210 0.00000 0.10865 0.10856 -2.78126 D35 0.42167 -0.00276 0.00000 0.13766 0.13721 0.55888 D36 -2.03023 0.00026 0.00000 -0.09251 -0.09196 -2.12219 D37 1.34283 -0.00138 0.00000 0.00881 0.00935 1.35218 D38 -0.00020 0.00011 0.00000 -0.00084 -0.00089 -0.00109 D39 2.97626 0.00065 0.00000 -0.02857 -0.02851 2.94775 D40 -2.97765 -0.00052 0.00000 0.02879 0.02869 -2.94896 D41 -0.00120 0.00003 0.00000 0.00105 0.00107 -0.00012 D42 1.06627 -0.00170 0.00000 -0.02895 -0.02831 1.03796 D43 2.96554 0.00044 0.00000 -0.03303 -0.03271 2.93283 D44 -0.42103 0.00356 0.00000 -0.12458 -0.12417 -0.54520 D45 -1.90445 -0.00227 0.00000 -0.00192 -0.00170 -1.90615 D46 -0.00518 -0.00013 0.00000 -0.00599 -0.00609 -0.01127 D47 2.89143 0.00299 0.00000 -0.09754 -0.09755 2.79388 Item Value Threshold Converged? Maximum Force 0.018849 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.104790 0.001800 NO RMS Displacement 0.031958 0.001200 NO Predicted change in Energy= 6.222535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478104 0.680374 -0.234393 2 6 0 -1.474549 -0.682939 -0.236746 3 1 0 -1.977113 1.243289 0.567808 4 1 0 -1.329310 1.240623 -1.168580 5 1 0 -1.320437 -1.239106 -1.172397 6 1 0 -1.972844 -1.250324 0.562780 7 6 0 0.414650 1.419200 0.506333 8 6 0 1.264678 0.709786 -0.291415 9 1 0 0.283135 2.500343 0.358963 10 1 0 0.092334 1.047750 1.490571 11 1 0 1.832355 1.220663 -1.085942 12 6 0 1.268758 -0.706635 -0.290307 13 6 0 0.424268 -1.420294 0.508943 14 1 0 1.839278 -1.215561 -1.084112 15 1 0 0.296974 -2.502127 0.363293 16 1 0 0.088130 -1.048327 1.487955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363320 0.000000 3 H 1.099732 2.147146 0.000000 4 H 1.099420 2.142312 1.853294 0.000000 5 H 2.142222 1.099325 3.101907 2.479748 0.000000 6 H 2.146590 1.099757 2.493622 3.101059 1.853807 7 C 2.162650 2.922366 2.399011 2.424587 3.590996 8 C 2.743532 3.073440 3.395894 2.789262 3.355164 9 H 2.601215 3.684781 2.594710 2.553480 4.347411 10 H 2.361512 2.904141 2.274277 3.021483 3.783785 11 H 3.460663 3.909021 4.153005 3.162808 3.999754 12 C 3.077689 2.743931 3.882556 3.363501 2.786671 13 C 2.929910 2.169158 3.586749 3.601333 2.429759 14 H 3.914284 3.461671 4.831110 4.009979 3.161036 15 H 3.692756 2.609173 4.386507 4.358855 2.563120 16 H 2.899652 2.355858 3.219225 3.782276 3.016278 6 7 8 9 10 6 H 0.000000 7 C 3.581853 0.000000 8 C 3.879849 1.364631 0.000000 9 H 4.381608 1.099038 2.143015 0.000000 10 H 3.225974 1.100267 2.159649 1.851207 0.000000 11 H 4.827381 2.141179 1.102055 2.474957 3.113839 12 C 3.395783 2.425553 1.416427 3.417267 2.762855 13 C 2.403734 2.839512 2.425717 3.926042 2.676755 14 H 4.152800 3.391319 2.159975 4.279251 3.847517 15 H 2.599785 3.925699 3.417818 5.002491 3.730183 16 H 2.268120 2.675610 2.764305 3.729036 2.096083 11 12 13 14 15 11 H 0.000000 12 C 2.159897 0.000000 13 C 3.391316 1.364285 0.000000 14 H 2.436234 1.102101 2.140560 0.000000 15 H 4.279818 2.143676 1.098991 2.475669 0.000000 16 H 3.849102 2.161678 1.099915 3.116090 1.849870 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 -1.495499 0.655387 -0.245619 2 6 0 -1.468771 -0.707667 -0.249032 3 1 0 -2.009220 1.209021 0.553750 4 1 0 -1.350155 1.218927 -1.178369 5 1 0 -1.299135 -1.260289 -1.184098 6 1 0 -1.962560 -1.284155 0.546769 7 6 0 0.379560 1.425577 0.508048 8 6 0 1.246700 0.731422 -0.284690 9 1 0 0.230663 2.504464 0.360680 10 1 0 0.057189 1.047817 1.489863 11 1 0 1.810787 1.252584 -1.075084 12 6 0 1.274833 -0.684726 -0.284680 13 6 0 0.437393 -1.413346 0.508466 14 1 0 1.859081 -1.183171 -1.075144 15 1 0 0.329448 -2.497052 0.361127 16 1 0 0.088608 -1.048027 1.485555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707072 3.7889268 2.4183522 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 141.9786205498 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000400 0.003795 -0.008517 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110311229493 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014442958 -0.001547622 -0.005825810 2 6 -0.014766219 0.001461849 -0.005846795 3 1 0.001127813 0.000152366 0.001043755 4 1 0.002222680 0.000594772 0.000383563 5 1 0.002254046 -0.000632057 0.000459040 6 1 0.001329876 -0.000244470 0.001009032 7 6 0.011646899 0.007872595 0.007131518 8 6 0.000303860 -0.004405608 -0.002576150 9 1 0.000171054 0.000201260 0.000237644 10 1 -0.001051509 -0.000549330 -0.000367991 11 1 0.000140841 -0.000204052 -0.000058106 12 6 0.000373649 0.004266331 -0.002319878 13 6 0.010612753 -0.007644207 0.006624455 14 1 0.000230233 0.000216166 0.000007530 15 1 0.000342414 -0.000191665 0.000154716 16 1 -0.000495433 0.000653672 -0.000056523 ------------------------------------------------------------------- Cartesian Forces: Max 0.014766219 RMS 0.004636009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010308922 RMS 0.001767445 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 --- -0.01707 0.00171 0.00710 0.00936 0.01272 Eigenvalues --- 0.01458 0.01541 0.01580 0.01765 0.02001 Eigenvalues --- 0.02206 0.02286 0.02596 0.02841 0.03258 Eigenvalues --- 0.03835 0.04661 0.04945 0.05215 0.06071 Eigenvalues --- 0.06537 0.06738 0.07645 0.09407 0.09743 Eigenvalues --- 0.11648 0.11708 0.14436 0.29256 0.30532 Eigenvalues --- 0.33337 0.34795 0.35202 0.35995 0.36434 Eigenvalues --- 0.36535 0.36582 0.37343 0.48134 0.65774 Eigenvalues --- 0.66471 0.76147 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D35 D1 1 0.47256 0.45945 0.24866 -0.22911 0.21460 D6 D47 D34 A26 D36 1 -0.21352 0.20483 -0.18765 0.15907 0.14196 RFO step: Lambda0=7.702123383D-03 Lambda=-1.19377060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.02356223 RMS(Int)= 0.00132199 Iteration 2 RMS(Cart)= 0.00101874 RMS(Int)= 0.00077696 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00077696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57630 0.00355 0.00000 0.03421 0.03409 2.61039 R2 2.07819 -0.00014 0.00000 0.00171 0.00169 2.07988 R3 2.07760 0.00028 0.00000 0.00114 0.00114 2.07875 R4 4.08682 0.00939 0.00000 -0.15463 -0.15458 3.93224 R5 4.46261 0.00259 0.00000 0.01589 0.01528 4.47789 R6 2.07742 0.00025 0.00000 0.00100 0.00100 2.07843 R7 2.07824 0.00026 0.00000 0.00163 0.00163 2.07988 R8 4.09912 0.01031 0.00000 -0.15217 -0.15201 3.94710 R9 4.45193 0.00240 0.00000 0.00981 0.00932 4.46124 R10 4.29776 0.00084 0.00000 0.10481 0.10489 4.40265 R11 2.57878 0.00349 0.00000 0.02954 0.02959 2.60837 R12 2.07688 0.00015 0.00000 0.00101 0.00101 2.07789 R13 2.07920 0.00001 0.00000 0.00153 0.00246 2.08166 R14 2.08258 0.00002 0.00000 -0.00062 -0.00062 2.08196 R15 2.67666 -0.00143 0.00000 -0.03545 -0.03533 2.64133 R16 2.57812 0.00331 0.00000 0.02923 0.02930 2.60743 R17 2.08267 0.00001 0.00000 -0.00059 -0.00059 2.08208 R18 2.07679 0.00013 0.00000 0.00072 0.00072 2.07751 R19 2.07854 -0.00027 0.00000 0.00165 0.00240 2.08094 A1 2.11099 0.00069 0.00000 -0.01939 -0.02045 2.09054 A2 2.10338 -0.00006 0.00000 -0.01477 -0.01662 2.08677 A3 1.91765 -0.00052 0.00000 0.00236 0.00228 1.91992 A4 1.72652 0.00014 0.00000 -0.00082 0.00005 1.72657 A5 2.00467 -0.00005 0.00000 -0.00465 -0.00787 1.99680 A6 1.54321 -0.00072 0.00000 0.04670 0.04680 1.59000 A7 1.56929 -0.00030 0.00000 0.05578 0.05678 1.62607 A8 2.03912 -0.00078 0.00000 0.05630 0.05589 2.09501 A9 2.10337 -0.00002 0.00000 -0.01390 -0.01559 2.08778 A10 2.11003 0.00063 0.00000 -0.01873 -0.01983 2.09020 A11 1.91943 -0.00086 0.00000 0.00252 0.00236 1.92179 A12 1.72699 -0.00018 0.00000 -0.00086 0.00003 1.72702 A13 2.00564 -0.00009 0.00000 -0.00406 -0.00677 1.99887 A14 1.56869 -0.00024 0.00000 0.05354 0.05447 1.62316 A15 2.03940 -0.00078 0.00000 0.05498 0.05458 2.09398 A16 1.54212 -0.00027 0.00000 0.04306 0.04327 1.58539 A17 1.25381 -0.00016 0.00000 0.03960 0.03986 1.29367 A18 1.73892 0.00099 0.00000 0.01400 0.01410 1.75302 A19 1.75729 0.00027 0.00000 -0.00247 -0.00261 1.75467 A20 2.10313 0.00018 0.00000 -0.01405 -0.01465 2.08848 A21 2.12929 0.00053 0.00000 -0.01464 -0.01702 2.11227 A22 2.00094 -0.00017 0.00000 -0.00136 -0.00321 1.99773 A23 2.09593 -0.00008 0.00000 -0.00707 -0.00695 2.08899 A24 2.11904 0.00067 0.00000 -0.01074 -0.01101 2.10803 A25 2.05177 -0.00043 0.00000 0.01660 0.01674 2.06851 A26 1.44505 0.00317 0.00000 -0.07317 -0.07272 1.37232 A27 2.11973 0.00061 0.00000 -0.01050 -0.01075 2.10897 A28 2.05184 -0.00041 0.00000 0.01643 0.01656 2.06840 A29 2.09536 -0.00004 0.00000 -0.00702 -0.00690 2.08846 A30 1.73417 0.00098 0.00000 0.01423 0.01434 1.74850 A31 1.75958 0.00028 0.00000 -0.00118 -0.00123 1.75835 A32 2.10481 0.00025 0.00000 -0.01325 -0.01382 2.09098 A33 2.13378 0.00035 0.00000 -0.01437 -0.01624 2.11754 A34 1.99925 0.00006 0.00000 -0.00014 -0.00219 1.99706 D1 2.74779 0.00175 0.00000 -0.11460 -0.11399 2.63380 D2 0.00242 0.00023 0.00000 -0.00519 -0.00516 -0.00274 D3 -1.75136 0.00084 0.00000 -0.05217 -0.05145 -1.80280 D4 -1.29136 0.00052 0.00000 -0.05096 -0.05115 -1.34251 D5 0.00259 0.00005 0.00000 0.00130 0.00125 0.00384 D6 -2.74279 -0.00147 0.00000 0.11071 0.11008 -2.63271 D7 1.78662 -0.00086 0.00000 0.06373 0.06379 1.85042 D8 2.24662 -0.00117 0.00000 0.06494 0.06409 2.31071 D9 -1.78100 0.00082 0.00000 -0.06341 -0.06360 -1.84460 D10 1.75681 -0.00070 0.00000 0.04600 0.04524 1.80205 D11 0.00304 -0.00009 0.00000 -0.00098 -0.00105 0.00198 D12 0.46303 -0.00041 0.00000 0.00023 -0.00075 0.46228 D13 -2.24067 0.00101 0.00000 -0.06355 -0.06263 -2.30330 D14 1.29714 -0.00051 0.00000 0.04587 0.04621 1.34335 D15 -0.45663 0.00010 0.00000 -0.00111 -0.00008 -0.45672 D16 0.00336 -0.00021 0.00000 0.00010 0.00022 0.00358 D17 0.89583 -0.00094 0.00000 0.00400 0.00431 0.90014 D18 3.05609 -0.00032 0.00000 -0.00708 -0.00745 3.04863 D19 3.03363 -0.00059 0.00000 0.00269 0.00257 3.03620 D20 -1.08930 0.00002 0.00000 -0.00839 -0.00919 -1.09849 D21 -1.24466 -0.00063 0.00000 -0.00437 -0.00358 -1.24824 D22 0.91560 -0.00001 0.00000 -0.01545 -0.01534 0.90025 D23 -0.90055 0.00104 0.00000 -0.00169 -0.00187 -0.90242 D24 -3.06174 0.00035 0.00000 0.00801 0.00843 -3.05331 D25 1.24007 0.00072 0.00000 0.00680 0.00620 1.24627 D26 -0.92111 0.00003 0.00000 0.01650 0.01650 -0.90461 D27 -3.03721 0.00064 0.00000 0.00032 0.00068 -3.03653 D28 1.08479 -0.00005 0.00000 0.01002 0.01098 1.09577 D29 -0.86808 -0.00094 0.00000 0.04319 0.04388 -0.82421 D30 1.90320 0.00109 0.00000 0.00190 0.00168 1.90489 D31 -1.03984 0.00015 0.00000 0.00726 0.00690 -1.03294 D32 0.00853 0.00002 0.00000 0.00071 0.00100 0.00953 D33 -2.93451 -0.00091 0.00000 0.00607 0.00621 -2.92830 D34 -2.78126 -0.00179 0.00000 0.10360 0.10348 -2.67778 D35 0.55888 -0.00273 0.00000 0.10896 0.10870 0.66758 D36 -2.12219 0.00121 0.00000 -0.06189 -0.06163 -2.18382 D37 1.35218 -0.00057 0.00000 0.03763 0.03786 1.39003 D38 -0.00109 0.00005 0.00000 0.00143 0.00141 0.00032 D39 2.94775 0.00101 0.00000 -0.00563 -0.00560 2.94214 D40 -2.94896 -0.00090 0.00000 0.00916 0.00911 -2.93985 D41 -0.00012 0.00006 0.00000 0.00209 0.00210 0.00198 D42 1.03796 -0.00035 0.00000 -0.01011 -0.00980 1.02816 D43 2.93283 0.00075 0.00000 -0.00682 -0.00688 2.92595 D44 -0.54520 0.00312 0.00000 -0.10672 -0.10644 -0.65163 D45 -1.90615 -0.00129 0.00000 -0.00540 -0.00524 -1.91139 D46 -0.01127 -0.00019 0.00000 -0.00211 -0.00233 -0.01360 D47 2.79388 0.00218 0.00000 -0.10201 -0.10188 2.69200 Item Value Threshold Converged? Maximum Force 0.010309 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.083317 0.001800 NO RMS Displacement 0.023675 0.001200 NO Predicted change in Energy= 3.700856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434014 0.690036 -0.224781 2 6 0 -1.431197 -0.691319 -0.226969 3 1 0 -1.984759 1.234313 0.557407 4 1 0 -1.338250 1.234469 -1.175820 5 1 0 -1.329639 -1.233221 -1.178658 6 1 0 -1.977677 -1.239979 0.555145 7 6 0 0.381049 1.404402 0.499898 8 6 0 1.262468 0.700268 -0.295400 9 1 0 0.249424 2.484596 0.342043 10 1 0 0.131613 1.058094 1.515431 11 1 0 1.833844 1.227486 -1.076022 12 6 0 1.267119 -0.697454 -0.294200 13 6 0 0.390963 -1.406931 0.501298 14 1 0 1.843604 -1.222116 -1.072876 15 1 0 0.263873 -2.487715 0.345198 16 1 0 0.123782 -1.058215 1.511062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381359 0.000000 3 H 1.100625 2.151682 0.000000 4 H 1.100025 2.148865 1.849878 0.000000 5 H 2.149346 1.099856 3.087365 2.467707 0.000000 6 H 2.151467 1.100623 2.474303 3.086746 1.850965 7 C 2.080850 2.864371 2.372611 2.406844 3.563854 8 C 2.697427 3.032661 3.399554 2.797185 3.352245 9 H 2.525014 3.637952 2.569272 2.527337 4.316031 10 H 2.369597 2.922119 2.329784 3.071553 3.826682 11 H 3.419410 3.881134 4.153296 3.173671 4.009144 12 C 3.037444 2.699160 3.877070 3.361180 2.795078 13 C 2.873152 2.088717 3.552938 3.574898 2.410995 14 H 3.888235 3.423686 4.832001 4.021145 3.175025 15 H 3.647711 2.535286 4.353719 4.328389 2.536764 16 H 2.914835 2.360789 3.257466 3.822732 3.062295 6 7 8 9 10 6 H 0.000000 7 C 3.543923 0.000000 8 C 3.871243 1.380291 0.000000 9 H 4.344864 1.099573 2.148585 0.000000 10 H 3.263800 1.101569 2.164713 1.850844 0.000000 11 H 4.824602 2.150683 1.101726 2.470146 3.105143 12 C 3.397708 2.415266 1.397731 3.400875 2.765156 13 C 2.375127 2.811351 2.415478 3.897354 2.678073 14 H 4.153668 3.392828 2.153543 4.275876 3.850923 15 H 2.573998 3.896952 3.401587 4.972332 3.736268 16 H 2.315803 2.674532 2.766257 3.732814 2.116328 11 12 13 14 15 11 H 0.000000 12 C 2.153560 0.000000 13 C 3.392639 1.379791 0.000000 14 H 2.449623 1.101791 2.149965 0.000000 15 H 4.276376 2.149503 1.099369 2.471483 0.000000 16 H 3.852499 2.167104 1.101187 3.108278 1.849955 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 -1.457282 0.652969 -0.247475 2 6 0 -1.418745 -0.727849 -0.250658 3 1 0 -2.033451 1.181956 0.526849 4 1 0 -1.361513 1.200773 -1.196576 5 1 0 -1.289109 -1.265867 -1.201138 6 1 0 -1.962412 -1.291324 0.522835 7 6 0 0.327766 1.413143 0.504639 8 6 0 1.238787 0.732907 -0.277999 9 1 0 0.170633 2.489756 0.345656 10 1 0 0.072318 1.059358 1.516091 11 1 0 1.807872 1.275589 -1.049646 12 6 0 1.279530 -0.664230 -0.277779 13 6 0 0.410288 -1.396996 0.504074 14 1 0 1.880869 -1.172946 -1.048195 15 1 0 0.313494 -2.480523 0.345292 16 1 0 0.119232 -1.056442 1.510018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179055 3.9019850 2.4762638 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 142.4794828915 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000154 0.004443 -0.004375 Ang= -0.71 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) = 0.111355095897 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006510740 0.015982110 0.002910459 2 6 0.006065451 -0.016116876 0.002799185 3 1 -0.000800079 -0.000056967 0.000676711 4 1 0.000729028 0.000289799 -0.000633693 5 1 0.000686999 -0.000298385 -0.000559020 6 1 -0.000820175 -0.000010572 0.000492058 7 6 -0.014482057 0.004206230 0.003338760 8 6 0.006217589 -0.013501813 -0.007628665 9 1 0.000802913 0.000678162 0.000601447 10 1 0.000279145 -0.000181421 0.000213093 11 1 0.000855720 -0.000057467 0.000512112 12 6 0.006245190 0.013327312 -0.007397384 13 6 -0.015101038 -0.003872946 0.003062443 14 1 0.000869355 0.000065571 0.000524066 15 1 0.000892675 -0.000645683 0.000471760 16 1 0.001048542 0.000192945 0.000616667 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116876 RMS 0.005885481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014105699 RMS 0.002527135 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 --- -0.06651 0.00172 0.00752 0.00940 0.01326 Eigenvalues --- 0.01453 0.01565 0.01588 0.01766 0.02003 Eigenvalues --- 0.02201 0.02275 0.02598 0.02953 0.03238 Eigenvalues --- 0.03819 0.04656 0.05008 0.05376 0.06051 Eigenvalues --- 0.06518 0.06941 0.07551 0.09349 0.09765 Eigenvalues --- 0.11643 0.11702 0.14416 0.29123 0.30439 Eigenvalues --- 0.33277 0.34795 0.35195 0.35990 0.36428 Eigenvalues --- 0.36518 0.36570 0.37339 0.47539 0.65749 Eigenvalues --- 0.66439 0.75260 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.52619 0.49907 0.22936 0.20974 -0.19729 D34 D1 A26 D6 R1 1 -0.17919 0.17168 0.17033 -0.16604 -0.11668 RFO step: Lambda0=2.295444638D-03 Lambda=-1.43750630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01579011 RMS(Int)= 0.00035390 Iteration 2 RMS(Cart)= 0.00030048 RMS(Int)= 0.00017864 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.01411 0.00000 -0.00020 -0.00028 2.61011 R2 2.07988 0.00132 0.00000 0.00004 0.00001 2.07989 R3 2.07875 0.00075 0.00000 -0.00040 -0.00040 2.07834 R4 3.93224 -0.00574 0.00000 0.07775 0.07779 4.01003 R5 4.47789 -0.00157 0.00000 0.00855 0.00853 4.48642 R6 2.07843 0.00069 0.00000 -0.00038 -0.00038 2.07804 R7 2.07988 0.00076 0.00000 -0.00038 -0.00038 2.07949 R8 3.94710 -0.00641 0.00000 0.07234 0.07238 4.01948 R9 4.46124 -0.00064 0.00000 0.01416 0.01404 4.47528 R10 4.40265 -0.00025 0.00000 -0.00621 -0.00631 4.39634 R11 2.60837 0.01200 0.00000 0.00016 0.00022 2.60859 R12 2.07789 0.00048 0.00000 -0.00086 -0.00086 2.07703 R13 2.08166 0.00057 0.00000 -0.00132 -0.00114 2.08053 R14 2.08196 0.00005 0.00000 0.00049 0.00049 2.08246 R15 2.64133 -0.00675 0.00000 0.00076 0.00084 2.64217 R16 2.60743 0.01198 0.00000 0.00056 0.00059 2.60801 R17 2.08208 0.00005 0.00000 0.00046 0.00046 2.08255 R18 2.07751 0.00046 0.00000 -0.00084 -0.00084 2.07667 R19 2.08094 0.00075 0.00000 -0.00088 -0.00078 2.08016 A1 2.09054 -0.00028 0.00000 0.00295 0.00283 2.09337 A2 2.08677 0.00009 0.00000 0.00947 0.00896 2.09572 A3 1.91992 -0.00016 0.00000 -0.00008 -0.00015 1.91978 A4 1.72657 -0.00052 0.00000 -0.00281 -0.00256 1.72401 A5 1.99680 0.00020 0.00000 0.01182 0.01111 2.00791 A6 1.59000 0.00049 0.00000 -0.01057 -0.01052 1.57948 A7 1.62607 -0.00030 0.00000 -0.03886 -0.03864 1.58743 A8 2.09501 0.00009 0.00000 -0.03767 -0.03784 2.05717 A9 2.08778 0.00008 0.00000 0.00966 0.00909 2.09687 A10 2.09020 -0.00025 0.00000 0.00425 0.00402 2.09421 A11 1.92179 -0.00009 0.00000 -0.00177 -0.00183 1.91996 A12 1.72702 -0.00050 0.00000 -0.00272 -0.00249 1.72453 A13 1.99887 0.00021 0.00000 0.01074 0.01010 2.00896 A14 1.62316 -0.00030 0.00000 -0.03919 -0.03899 1.58417 A15 2.09398 0.00006 0.00000 -0.03911 -0.03920 2.05477 A16 1.58539 0.00036 0.00000 -0.01005 -0.00994 1.57546 A17 1.29367 0.00041 0.00000 -0.00647 -0.00655 1.28712 A18 1.75302 -0.00138 0.00000 -0.01917 -0.01916 1.73386 A19 1.75467 0.00061 0.00000 0.02145 0.02137 1.77604 A20 2.08848 0.00036 0.00000 0.00451 0.00458 2.09306 A21 2.11227 -0.00080 0.00000 0.00440 0.00379 2.11606 A22 1.99773 0.00005 0.00000 0.00444 0.00439 2.00211 A23 2.08899 -0.00006 0.00000 -0.00102 -0.00113 2.08786 A24 2.10803 0.00069 0.00000 0.00975 0.00961 2.11764 A25 2.06851 -0.00050 0.00000 -0.00386 -0.00396 2.06456 A26 1.37232 -0.00174 0.00000 0.02770 0.02790 1.40022 A27 2.10897 0.00085 0.00000 0.00956 0.00940 2.11837 A28 2.06840 -0.00059 0.00000 -0.00402 -0.00410 2.06430 A29 2.08846 -0.00012 0.00000 -0.00082 -0.00090 2.08756 A30 1.74850 -0.00133 0.00000 -0.01624 -0.01623 1.73227 A31 1.75835 0.00079 0.00000 0.01943 0.01933 1.77768 A32 2.09098 0.00013 0.00000 0.00284 0.00294 2.09393 A33 2.11754 -0.00108 0.00000 0.00009 -0.00020 2.11734 A34 1.99706 0.00016 0.00000 0.00709 0.00693 2.00399 D1 2.63380 0.00008 0.00000 0.05456 0.05466 2.68846 D2 -0.00274 -0.00006 0.00000 -0.00294 -0.00296 -0.00570 D3 -1.80280 -0.00032 0.00000 0.00874 0.00875 -1.79405 D4 -1.34251 -0.00024 0.00000 0.00589 0.00588 -1.33663 D5 0.00384 0.00000 0.00000 -0.00161 -0.00161 0.00223 D6 -2.63271 -0.00014 0.00000 -0.05912 -0.05923 -2.69193 D7 1.85042 -0.00040 0.00000 -0.04744 -0.04751 1.80291 D8 2.31071 -0.00032 0.00000 -0.05029 -0.05038 2.26033 D9 -1.84460 0.00044 0.00000 0.04269 0.04274 -1.80185 D10 1.80205 0.00031 0.00000 -0.01482 -0.01488 1.78717 D11 0.00198 0.00004 0.00000 -0.00313 -0.00316 -0.00118 D12 0.46228 0.00012 0.00000 -0.00598 -0.00604 0.45624 D13 -2.30330 0.00029 0.00000 0.04528 0.04545 -2.25785 D14 1.34335 0.00015 0.00000 -0.01223 -0.01217 1.33118 D15 -0.45672 -0.00011 0.00000 -0.00054 -0.00045 -0.45717 D16 0.00358 -0.00003 0.00000 -0.00339 -0.00333 0.00025 D17 0.90014 -0.00005 0.00000 0.00229 0.00243 0.90257 D18 3.04863 0.00007 0.00000 0.00788 0.00786 3.05649 D19 3.03620 -0.00018 0.00000 0.00081 0.00086 3.03706 D20 -1.09849 -0.00006 0.00000 0.00640 0.00629 -1.09220 D21 -1.24824 0.00004 0.00000 0.01012 0.01027 -1.23797 D22 0.90025 0.00016 0.00000 0.01571 0.01569 0.91595 D23 -0.90242 0.00000 0.00000 0.00263 0.00258 -0.89985 D24 -3.05331 0.00005 0.00000 -0.00141 -0.00138 -3.05469 D25 1.24627 -0.00008 0.00000 -0.00568 -0.00571 1.24056 D26 -0.90461 -0.00003 0.00000 -0.00972 -0.00967 -0.91428 D27 -3.03653 0.00014 0.00000 0.00286 0.00299 -3.03355 D28 1.09577 0.00019 0.00000 -0.00118 -0.00097 1.09480 D29 -0.82421 0.00063 0.00000 -0.02133 -0.02088 -0.84508 D30 1.90489 -0.00001 0.00000 0.01787 0.01774 1.92263 D31 -1.03294 -0.00069 0.00000 -0.00943 -0.00967 -1.04260 D32 0.00953 0.00002 0.00000 0.00281 0.00281 0.01234 D33 -2.92830 -0.00066 0.00000 -0.02449 -0.02460 -2.95289 D34 -2.67778 0.00103 0.00000 -0.03211 -0.03205 -2.70983 D35 0.66758 0.00035 0.00000 -0.05940 -0.05946 0.60812 D36 -2.18382 0.00009 0.00000 0.04176 0.04174 -2.14208 D37 1.39003 0.00095 0.00000 0.00853 0.00852 1.39855 D38 0.00032 -0.00007 0.00000 0.00022 0.00021 0.00053 D39 2.94214 0.00071 0.00000 0.02700 0.02705 2.96919 D40 -2.93985 -0.00078 0.00000 -0.02706 -0.02714 -2.96699 D41 0.00198 -0.00001 0.00000 -0.00029 -0.00030 0.00168 D42 1.02816 0.00094 0.00000 0.01046 0.01070 1.03887 D43 2.92595 0.00107 0.00000 0.02435 0.02446 2.95042 D44 -0.65163 -0.00099 0.00000 0.05282 0.05283 -0.59880 D45 -1.91139 0.00021 0.00000 -0.01627 -0.01615 -1.92754 D46 -0.01360 0.00034 0.00000 -0.00239 -0.00239 -0.01599 D47 2.69200 -0.00173 0.00000 0.02608 0.02598 2.71798 Item Value Threshold Converged? Maximum Force 0.014106 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.061704 0.001800 NO RMS Displacement 0.015767 0.001200 NO Predicted change in Energy= 4.546559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457783 0.689170 -0.231420 2 6 0 -1.456427 -0.692041 -0.231464 3 1 0 -1.997377 1.237957 0.555383 4 1 0 -1.320509 1.240506 -1.173105 5 1 0 -1.316081 -1.244057 -1.172113 6 1 0 -1.990083 -1.242628 0.557831 7 6 0 0.394388 1.416567 0.505674 8 6 0 1.254092 0.700993 -0.303270 9 1 0 0.282076 2.500586 0.363023 10 1 0 0.117346 1.052978 1.507263 11 1 0 1.832570 1.224743 -1.081361 12 6 0 1.257917 -0.697176 -0.303073 13 6 0 0.402287 -1.417916 0.505081 14 1 0 1.840661 -1.217748 -1.080183 15 1 0 0.294187 -2.502027 0.361354 16 1 0 0.114941 -1.053193 1.503134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381211 0.000000 3 H 1.100631 2.153287 0.000000 4 H 1.099812 2.154042 1.856294 0.000000 5 H 2.154611 1.099654 3.099806 2.484567 0.000000 6 H 2.153625 1.100419 2.480596 3.100068 1.856606 7 C 2.122016 2.900881 2.398940 2.406277 3.580446 8 C 2.712853 3.048379 3.405535 2.770606 3.338248 9 H 2.581027 3.683568 2.612880 2.552600 4.351218 10 H 2.374111 2.923187 2.326445 3.047452 3.809217 11 H 3.440300 3.900498 4.165045 3.154453 4.002151 12 C 3.049937 2.715293 3.883121 3.340636 2.771241 13 C 2.905530 2.127019 3.579746 3.584905 2.407488 14 H 3.903391 3.444920 4.841084 4.005576 3.158190 15 H 3.688430 2.586915 4.390489 4.355268 2.554794 16 H 2.918555 2.368218 3.257220 3.805762 3.039934 6 7 8 9 10 6 H 0.000000 7 C 3.572078 0.000000 8 C 3.878638 1.380408 0.000000 9 H 4.383185 1.099119 2.151116 0.000000 10 H 3.257681 1.100968 2.166590 1.852563 0.000000 11 H 4.836067 2.150312 1.101988 2.473470 3.110060 12 C 3.404141 2.422326 1.398174 3.409052 2.764283 13 C 2.399363 2.834494 2.422556 3.922919 2.681581 14 H 4.166330 3.397978 2.151562 4.282293 3.849790 15 H 2.615832 3.922530 3.409176 5.002628 3.739310 16 H 2.315299 2.678195 2.763680 3.735925 2.106176 11 12 13 14 15 11 H 0.000000 12 C 2.151681 0.000000 13 C 3.397963 1.380102 0.000000 14 H 2.442504 1.102036 2.149894 0.000000 15 H 4.282157 2.151215 1.098927 2.473658 0.000000 16 H 3.849527 2.166917 1.100773 3.111063 1.853351 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 -1.468002 0.671063 -0.250214 2 6 0 -1.449411 -0.710023 -0.250475 3 1 0 -2.024648 1.212815 0.529554 4 1 0 -1.325310 1.224382 -1.189929 5 1 0 -1.289896 -1.259932 -1.189300 6 1 0 -1.986437 -1.267486 0.531676 7 6 0 0.365148 1.421262 0.511177 8 6 0 1.244223 0.716737 -0.286569 9 1 0 0.241195 2.503844 0.367252 10 1 0 0.079584 1.053912 1.508993 11 1 0 1.826251 1.247921 -1.056936 12 6 0 1.265490 -0.681276 -0.286560 13 6 0 0.408420 -1.412901 0.510206 14 1 0 1.864800 -1.194279 -1.056066 15 1 0 0.315744 -2.498229 0.364893 16 1 0 0.103512 -1.052123 1.504476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706836 3.8503445 2.4471652 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 142.1340057866 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000281 -0.001828 0.006690 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111666830314 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.001671065 0.000244419 -0.000524056 2 6 -0.001465689 -0.000314802 -0.000514389 3 1 0.000770825 0.000001115 0.000251682 4 1 0.000572444 -0.000055440 0.000123150 5 1 0.000519334 0.000072727 0.000099209 6 1 0.000538958 -0.000013694 0.000185799 7 6 0.000871941 0.000632722 0.000934983 8 6 0.000340441 0.000174679 -0.000247935 9 1 -0.000272933 -0.000118459 -0.000006609 10 1 -0.000533660 -0.000195111 -0.000391420 11 1 -0.000149466 -0.000031338 -0.000154432 12 6 0.000473161 -0.000290140 -0.000255656 13 6 0.000513239 -0.000246089 0.000714267 14 1 -0.000148499 0.000027554 -0.000157686 15 1 -0.000217982 0.000086902 0.000068664 16 1 -0.000141049 0.000024954 -0.000125570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671065 RMS 0.000488579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544061 RMS 0.000164357 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07342 0.00173 0.00758 0.00957 0.01360 Eigenvalues --- 0.01455 0.01568 0.01588 0.01757 0.01997 Eigenvalues --- 0.02205 0.02367 0.02617 0.02939 0.03299 Eigenvalues --- 0.03846 0.04666 0.05002 0.05372 0.06064 Eigenvalues --- 0.06527 0.06931 0.07594 0.09377 0.09831 Eigenvalues --- 0.11646 0.11713 0.14431 0.29187 0.30482 Eigenvalues --- 0.33294 0.34795 0.35197 0.35992 0.36430 Eigenvalues --- 0.36516 0.36575 0.37338 0.47539 0.65764 Eigenvalues --- 0.66450 0.75145 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.52011 0.49723 0.22684 0.20858 -0.19949 D34 D1 D6 A26 R1 1 -0.18227 0.17909 -0.17408 0.17087 -0.11419 RFO step: Lambda0=1.471878155D-05 Lambda=-2.22014481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388773 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 0.00033 0.00000 0.00264 0.00264 2.61275 R2 2.07989 -0.00020 0.00000 -0.00054 -0.00054 2.07935 R3 2.07834 -0.00006 0.00000 -0.00012 -0.00012 2.07822 R4 4.01003 0.00054 0.00000 -0.00881 -0.00881 4.00121 R5 4.48642 0.00005 0.00000 -0.00370 -0.00371 4.48271 R6 2.07804 -0.00006 0.00000 -0.00004 -0.00004 2.07801 R7 2.07949 -0.00012 0.00000 -0.00039 -0.00039 2.07910 R8 4.01948 0.00043 0.00000 -0.01209 -0.01208 4.00740 R9 4.47528 0.00005 0.00000 0.00540 0.00539 4.48067 R10 4.39634 -0.00026 0.00000 -0.00789 -0.00789 4.38846 R11 2.60859 0.00048 0.00000 0.00250 0.00250 2.61109 R12 2.07703 -0.00009 0.00000 -0.00032 -0.00032 2.07671 R13 2.08053 -0.00007 0.00000 -0.00011 -0.00011 2.08042 R14 2.08246 0.00002 0.00000 -0.00030 -0.00030 2.08216 R15 2.64217 0.00032 0.00000 -0.00107 -0.00107 2.64110 R16 2.60801 0.00044 0.00000 0.00264 0.00265 2.61066 R17 2.08255 0.00002 0.00000 -0.00032 -0.00032 2.08222 R18 2.07667 -0.00007 0.00000 -0.00012 -0.00012 2.07655 R19 2.08016 -0.00007 0.00000 0.00005 0.00006 2.08022 A1 2.09337 0.00002 0.00000 0.00078 0.00078 2.09415 A2 2.09572 0.00007 0.00000 -0.00168 -0.00168 2.09404 A3 1.91978 -0.00006 0.00000 -0.00083 -0.00083 1.91895 A4 1.72401 -0.00008 0.00000 -0.00313 -0.00313 1.72088 A5 2.00791 0.00007 0.00000 0.00232 0.00232 2.01022 A6 1.57948 -0.00017 0.00000 -0.00389 -0.00389 1.57559 A7 1.58743 -0.00012 0.00000 0.00187 0.00187 1.58930 A8 2.05717 -0.00013 0.00000 0.00301 0.00300 2.06017 A9 2.09687 0.00006 0.00000 -0.00211 -0.00211 2.09476 A10 2.09421 0.00003 0.00000 0.00021 0.00021 2.09442 A11 1.91996 -0.00005 0.00000 -0.00112 -0.00113 1.91883 A12 1.72453 -0.00006 0.00000 -0.00127 -0.00126 1.72327 A13 2.00896 0.00005 0.00000 0.00201 0.00201 2.01097 A14 1.58417 -0.00011 0.00000 0.00251 0.00252 1.58668 A15 2.05477 -0.00013 0.00000 0.00231 0.00230 2.05707 A16 1.57546 -0.00016 0.00000 -0.00115 -0.00114 1.57431 A17 1.28712 -0.00013 0.00000 -0.00053 -0.00053 1.28659 A18 1.73386 0.00007 0.00000 0.00089 0.00089 1.73475 A19 1.77604 -0.00015 0.00000 -0.00403 -0.00403 1.77201 A20 2.09306 0.00002 0.00000 0.00096 0.00096 2.09401 A21 2.11606 0.00004 0.00000 -0.00119 -0.00118 2.11488 A22 2.00211 0.00005 0.00000 0.00054 0.00054 2.00265 A23 2.08786 0.00005 0.00000 0.00049 0.00049 2.08834 A24 2.11764 -0.00009 0.00000 -0.00290 -0.00290 2.11474 A25 2.06456 0.00003 0.00000 0.00190 0.00190 2.06646 A26 1.40022 0.00017 0.00000 -0.00411 -0.00411 1.39611 A27 2.11837 -0.00015 0.00000 -0.00314 -0.00314 2.11523 A28 2.06430 0.00006 0.00000 0.00193 0.00192 2.06622 A29 2.08756 0.00008 0.00000 0.00058 0.00057 2.08813 A30 1.73227 0.00012 0.00000 0.00178 0.00178 1.73406 A31 1.77768 -0.00022 0.00000 -0.00618 -0.00618 1.77150 A32 2.09393 0.00002 0.00000 0.00054 0.00054 2.09447 A33 2.11734 0.00008 0.00000 -0.00089 -0.00090 2.11644 A34 2.00399 -0.00001 0.00000 -0.00131 -0.00131 2.00268 D1 2.68846 0.00037 0.00000 0.00181 0.00181 2.69027 D2 -0.00570 0.00001 0.00000 0.00105 0.00105 -0.00466 D3 -1.79405 0.00023 0.00000 0.00314 0.00314 -1.79091 D4 -1.33663 0.00019 0.00000 0.00236 0.00236 -1.33427 D5 0.00223 -0.00002 0.00000 -0.00231 -0.00231 -0.00008 D6 -2.69193 -0.00038 0.00000 -0.00308 -0.00308 -2.69501 D7 1.80291 -0.00016 0.00000 -0.00099 -0.00098 1.80192 D8 2.26033 -0.00020 0.00000 -0.00176 -0.00177 2.25856 D9 -1.80185 0.00013 0.00000 -0.00325 -0.00325 -1.80511 D10 1.78717 -0.00023 0.00000 -0.00401 -0.00401 1.78315 D11 -0.00118 -0.00001 0.00000 -0.00192 -0.00192 -0.00310 D12 0.45624 -0.00005 0.00000 -0.00270 -0.00271 0.45354 D13 -2.25785 0.00018 0.00000 -0.00245 -0.00245 -2.26030 D14 1.33118 -0.00018 0.00000 -0.00321 -0.00321 1.32796 D15 -0.45717 0.00003 0.00000 -0.00112 -0.00112 -0.45829 D16 0.00025 -0.00001 0.00000 -0.00190 -0.00190 -0.00165 D17 0.90257 0.00010 0.00000 0.00459 0.00458 0.90716 D18 3.05649 0.00010 0.00000 0.00458 0.00458 3.06108 D19 3.03706 0.00003 0.00000 0.00354 0.00355 3.04061 D20 -1.09220 0.00003 0.00000 0.00354 0.00355 -1.08866 D21 -1.23797 0.00010 0.00000 0.00581 0.00581 -1.23217 D22 0.91595 0.00010 0.00000 0.00580 0.00580 0.92175 D23 -0.89985 -0.00012 0.00000 -0.00190 -0.00190 -0.90175 D24 -3.05469 -0.00012 0.00000 -0.00106 -0.00106 -3.05575 D25 1.24056 -0.00012 0.00000 -0.00338 -0.00339 1.23717 D26 -0.91428 -0.00012 0.00000 -0.00254 -0.00254 -0.91682 D27 -3.03355 -0.00008 0.00000 -0.00137 -0.00137 -3.03492 D28 1.09480 -0.00007 0.00000 -0.00053 -0.00053 1.09427 D29 -0.84508 -0.00017 0.00000 -0.00373 -0.00373 -0.84881 D30 1.92263 -0.00010 0.00000 -0.00370 -0.00370 1.91893 D31 -1.04260 -0.00004 0.00000 -0.00049 -0.00049 -1.04309 D32 0.01234 0.00003 0.00000 0.00024 0.00024 0.01258 D33 -2.95289 0.00008 0.00000 0.00345 0.00345 -2.94944 D34 -2.70983 -0.00030 0.00000 -0.00074 -0.00074 -2.71057 D35 0.60812 -0.00025 0.00000 0.00247 0.00247 0.61059 D36 -2.14208 0.00006 0.00000 -0.00459 -0.00459 -2.14667 D37 1.39855 -0.00025 0.00000 -0.00565 -0.00565 1.39290 D38 0.00053 0.00000 0.00000 -0.00177 -0.00177 -0.00124 D39 2.96919 -0.00006 0.00000 -0.00593 -0.00593 2.96326 D40 -2.96699 0.00005 0.00000 0.00153 0.00153 -2.96545 D41 0.00168 -0.00001 0.00000 -0.00263 -0.00263 -0.00095 D42 1.03887 0.00008 0.00000 0.00319 0.00320 1.04207 D43 2.95042 -0.00010 0.00000 -0.00291 -0.00291 2.94751 D44 -0.59880 0.00018 0.00000 -0.00796 -0.00796 -0.60676 D45 -1.92754 0.00014 0.00000 0.00728 0.00729 -1.92025 D46 -0.01599 -0.00004 0.00000 0.00118 0.00118 -0.01481 D47 2.71798 0.00024 0.00000 -0.00387 -0.00387 2.71411 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.015942 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy=-3.750058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454862 0.689277 -0.232845 2 6 0 -1.453756 -0.693327 -0.231167 3 1 0 -1.992090 1.239744 0.554004 4 1 0 -1.315730 1.237781 -1.175835 5 1 0 -1.313896 -1.244520 -1.172347 6 1 0 -1.986285 -1.242925 0.559288 7 6 0 0.391961 1.414007 0.506879 8 6 0 1.254800 0.701317 -0.303531 9 1 0 0.275081 2.497568 0.365750 10 1 0 0.116544 1.047322 1.507725 11 1 0 1.831507 1.227104 -1.081338 12 6 0 1.257806 -0.696290 -0.304433 13 6 0 0.399449 -1.414189 0.505748 14 1 0 1.836119 -1.218381 -1.083587 15 1 0 0.285751 -2.497688 0.362201 16 1 0 0.119806 -1.050084 1.506244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382606 0.000000 3 H 1.100345 2.154776 0.000000 4 H 1.099747 2.154212 1.857366 0.000000 5 H 2.154555 1.099633 3.100290 2.482304 0.000000 6 H 2.154830 1.100211 2.482681 3.100677 1.857598 7 C 2.117352 2.896937 2.390875 2.403912 3.577361 8 C 2.710610 3.047383 3.401111 2.767008 3.337562 9 H 2.573118 3.677908 2.599543 2.548378 4.346702 10 H 2.372150 2.918809 2.322272 3.047816 3.805454 11 H 3.436483 3.899205 4.158653 3.148674 4.001346 12 C 3.046881 2.712553 3.879041 3.335125 2.769022 13 C 2.899751 2.120626 3.572834 3.578059 2.404233 14 H 3.897881 3.438834 4.835211 3.996923 3.151374 15 H 3.679749 2.575594 4.381066 4.345575 2.546396 16 H 2.920511 2.371069 3.257327 3.806395 3.044364 6 7 8 9 10 6 H 0.000000 7 C 3.566243 0.000000 8 C 3.876747 1.381731 0.000000 9 H 4.375217 1.098947 2.152743 0.000000 10 H 3.250639 1.100911 2.167024 1.852689 0.000000 11 H 4.834070 2.151664 1.101829 2.476006 3.110734 12 C 3.401316 2.421005 1.397610 3.408170 2.761625 13 C 2.392472 2.828206 2.421141 3.916237 2.672645 14 H 4.160579 3.397741 2.152129 4.283188 3.847758 15 H 2.602964 3.915810 3.408209 4.995269 3.729336 16 H 2.317225 2.672928 2.762409 3.729702 2.097409 11 12 13 14 15 11 H 0.000000 12 C 2.152245 0.000000 13 C 3.397950 1.381502 0.000000 14 H 2.445490 1.101865 2.151359 0.000000 15 H 4.283368 2.152748 1.098864 2.475999 0.000000 16 H 3.848518 2.167663 1.100802 3.111476 1.852546 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 -1.459566 0.682883 -0.252271 2 6 0 -1.452417 -0.699704 -0.250678 3 1 0 -2.009827 1.230884 0.527259 4 1 0 -1.310065 1.232116 -1.193247 5 1 0 -1.297387 -1.250153 -1.189914 6 1 0 -1.993201 -1.251737 0.532442 7 6 0 0.373856 1.415609 0.512488 8 6 0 1.250726 0.706818 -0.286196 9 1 0 0.254148 2.498666 0.369865 10 1 0 0.086501 1.047587 1.509480 11 1 0 1.835617 1.235232 -1.056071 12 6 0 1.259876 -0.690762 -0.287158 13 6 0 0.393768 -1.412527 0.511253 14 1 0 1.850990 -1.210209 -1.058434 15 1 0 0.286782 -2.496495 0.366098 16 1 0 0.098985 -1.049785 1.507891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774254 3.8575104 2.4538365 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 142.1948773750 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000052 0.000380 0.003997 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658385206 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005142 0.000724085 0.000074625 2 6 0.000188189 -0.000705318 0.000132149 3 1 0.000147471 -0.000034981 0.000100044 4 1 0.000155926 -0.000003977 0.000022973 5 1 0.000147584 0.000004351 0.000007172 6 1 0.000037201 0.000009579 0.000059661 7 6 -0.000396703 0.000248500 0.000269628 8 6 0.000275348 -0.000581342 -0.000333431 9 1 0.000024763 0.000014924 0.000046415 10 1 -0.000232838 -0.000020402 -0.000147013 11 1 -0.000026346 -0.000019443 -0.000039247 12 6 0.000337565 0.000561665 -0.000317111 13 6 -0.000688124 -0.000199745 0.000156175 14 1 0.000003240 0.000015251 -0.000015704 15 1 0.000089894 -0.000054030 0.000065641 16 1 -0.000058027 0.000040882 -0.000081977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724085 RMS 0.000256537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612989 RMS 0.000114398 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08159 0.00236 0.00717 0.00956 0.01352 Eigenvalues --- 0.01456 0.01516 0.01582 0.01898 0.02064 Eigenvalues --- 0.02204 0.02387 0.02608 0.02829 0.03455 Eigenvalues --- 0.03921 0.04667 0.04852 0.05256 0.06065 Eigenvalues --- 0.06527 0.06763 0.07586 0.09349 0.09920 Eigenvalues --- 0.11637 0.11713 0.14431 0.29180 0.30474 Eigenvalues --- 0.33301 0.34795 0.35193 0.35992 0.36430 Eigenvalues --- 0.36499 0.36574 0.37334 0.47151 0.65760 Eigenvalues --- 0.66432 0.74471 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.54556 0.50624 0.23337 0.20678 -0.18479 A26 D34 D1 D6 R1 1 0.17158 -0.16163 0.15475 -0.14613 -0.12819 RFO step: Lambda0=2.352439132D-06 Lambda=-8.16904348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141021 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61275 0.00061 0.00000 0.00044 0.00044 2.61318 R2 2.07935 0.00002 0.00000 -0.00021 -0.00021 2.07914 R3 2.07822 0.00000 0.00000 -0.00016 -0.00016 2.07807 R4 4.00121 -0.00020 0.00000 0.00176 0.00176 4.00297 R5 4.48271 -0.00012 0.00000 -0.00623 -0.00624 4.47648 R6 2.07801 0.00001 0.00000 -0.00004 -0.00004 2.07797 R7 2.07910 0.00002 0.00000 -0.00007 -0.00007 2.07903 R8 4.00740 -0.00028 0.00000 -0.00088 -0.00088 4.00652 R9 4.48067 -0.00011 0.00000 -0.00322 -0.00322 4.47745 R10 4.38846 -0.00012 0.00000 -0.01036 -0.01036 4.37810 R11 2.61109 0.00054 0.00000 0.00029 0.00029 2.61139 R12 2.07671 0.00001 0.00000 -0.00008 -0.00008 2.07663 R13 2.08042 0.00001 0.00000 -0.00020 -0.00020 2.08022 R14 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08214 R15 2.64110 -0.00029 0.00000 -0.00014 -0.00014 2.64096 R16 2.61066 0.00055 0.00000 0.00052 0.00052 2.61118 R17 2.08222 0.00001 0.00000 -0.00004 -0.00004 2.08218 R18 2.07655 0.00004 0.00000 0.00003 0.00003 2.07658 R19 2.08022 0.00001 0.00000 -0.00012 -0.00012 2.08010 A1 2.09415 0.00000 0.00000 0.00043 0.00043 2.09458 A2 2.09404 0.00001 0.00000 0.00002 0.00002 2.09406 A3 1.91895 -0.00003 0.00000 -0.00060 -0.00060 1.91835 A4 1.72088 -0.00004 0.00000 -0.00138 -0.00138 1.71949 A5 2.01022 0.00002 0.00000 0.00156 0.00156 2.01178 A6 1.57559 0.00001 0.00000 -0.00240 -0.00240 1.57319 A7 1.58930 -0.00004 0.00000 -0.00148 -0.00148 1.58782 A8 2.06017 -0.00003 0.00000 -0.00061 -0.00062 2.05956 A9 2.09476 0.00001 0.00000 -0.00036 -0.00036 2.09439 A10 2.09442 -0.00002 0.00000 -0.00007 -0.00007 2.09435 A11 1.91883 0.00002 0.00000 0.00035 0.00035 1.91918 A12 1.72327 -0.00001 0.00000 0.00037 0.00037 1.72364 A13 2.01097 0.00003 0.00000 0.00101 0.00101 2.01198 A14 1.58668 -0.00006 0.00000 -0.00148 -0.00148 1.58520 A15 2.05707 -0.00003 0.00000 -0.00109 -0.00109 2.05598 A16 1.57431 -0.00001 0.00000 -0.00008 -0.00008 1.57424 A17 1.28659 -0.00001 0.00000 -0.00046 -0.00046 1.28613 A18 1.73475 -0.00007 0.00000 -0.00062 -0.00062 1.73413 A19 1.77201 0.00002 0.00000 0.00123 0.00123 1.77323 A20 2.09401 0.00002 0.00000 0.00052 0.00052 2.09453 A21 2.11488 0.00001 0.00000 0.00102 0.00102 2.11589 A22 2.00265 -0.00002 0.00000 -0.00015 -0.00015 2.00250 A23 2.08834 0.00000 0.00000 -0.00004 -0.00004 2.08830 A24 2.11474 0.00004 0.00000 0.00001 0.00001 2.11475 A25 2.06646 -0.00003 0.00000 0.00006 0.00006 2.06651 A26 1.39611 -0.00002 0.00000 0.00318 0.00318 1.39929 A27 2.11523 0.00002 0.00000 -0.00022 -0.00022 2.11501 A28 2.06622 -0.00002 0.00000 0.00013 0.00013 2.06635 A29 2.08813 0.00001 0.00000 0.00006 0.00006 2.08820 A30 1.73406 -0.00007 0.00000 0.00029 0.00029 1.73434 A31 1.77150 0.00008 0.00000 0.00195 0.00195 1.77345 A32 2.09447 0.00000 0.00000 -0.00004 -0.00004 2.09443 A33 2.11644 -0.00004 0.00000 -0.00027 -0.00027 2.11617 A34 2.00268 0.00002 0.00000 -0.00009 -0.00009 2.00259 D1 2.69027 0.00007 0.00000 0.00350 0.00350 2.69377 D2 -0.00466 0.00001 0.00000 0.00179 0.00179 -0.00287 D3 -1.79091 0.00002 0.00000 0.00169 0.00169 -1.78922 D4 -1.33427 0.00002 0.00000 0.00212 0.00212 -1.33215 D5 -0.00008 -0.00001 0.00000 -0.00197 -0.00197 -0.00206 D6 -2.69501 -0.00007 0.00000 -0.00369 -0.00369 -2.69869 D7 1.80192 -0.00007 0.00000 -0.00379 -0.00379 1.79814 D8 2.25856 -0.00006 0.00000 -0.00336 -0.00336 2.25521 D9 -1.80511 0.00006 0.00000 0.00029 0.00029 -1.80481 D10 1.78315 0.00000 0.00000 -0.00142 -0.00142 1.78173 D11 -0.00310 0.00001 0.00000 -0.00152 -0.00152 -0.00462 D12 0.45354 0.00001 0.00000 -0.00109 -0.00109 0.45245 D13 -2.26030 0.00005 0.00000 0.00004 0.00004 -2.26026 D14 1.32796 -0.00002 0.00000 -0.00167 -0.00167 1.32629 D15 -0.45829 -0.00001 0.00000 -0.00178 -0.00178 -0.46007 D16 -0.00165 0.00000 0.00000 -0.00134 -0.00134 -0.00300 D17 0.90716 0.00000 0.00000 0.00155 0.00155 0.90871 D18 3.06108 0.00000 0.00000 0.00230 0.00230 3.06337 D19 3.04061 0.00000 0.00000 0.00085 0.00085 3.04146 D20 -1.08866 0.00000 0.00000 0.00159 0.00159 -1.08707 D21 -1.23217 0.00002 0.00000 0.00233 0.00234 -1.22983 D22 0.92175 0.00002 0.00000 0.00308 0.00308 0.92483 D23 -0.90175 -0.00002 0.00000 0.00098 0.00098 -0.90077 D24 -3.05575 -0.00001 0.00000 0.00028 0.00028 -3.05547 D25 1.23717 -0.00003 0.00000 0.00002 0.00002 1.23720 D26 -0.91682 -0.00002 0.00000 -0.00068 -0.00068 -0.91751 D27 -3.03492 0.00000 0.00000 0.00102 0.00102 -3.03390 D28 1.09427 0.00001 0.00000 0.00031 0.00031 1.09458 D29 -0.84881 0.00003 0.00000 -0.00269 -0.00269 -0.85151 D30 1.91893 -0.00003 0.00000 -0.00031 -0.00031 1.91862 D31 -1.04309 -0.00005 0.00000 -0.00047 -0.00047 -1.04356 D32 0.01258 -0.00001 0.00000 -0.00158 -0.00158 0.01101 D33 -2.94944 -0.00003 0.00000 -0.00174 -0.00174 -2.95118 D34 -2.71057 -0.00004 0.00000 -0.00541 -0.00541 -2.71598 D35 0.61059 -0.00006 0.00000 -0.00557 -0.00557 0.60502 D36 -2.14667 0.00005 0.00000 0.00227 0.00227 -2.14440 D37 1.39290 0.00002 0.00000 -0.00151 -0.00151 1.39139 D38 -0.00124 0.00001 0.00000 0.00014 0.00014 -0.00110 D39 2.96326 0.00004 0.00000 -0.00004 -0.00004 2.96323 D40 -2.96545 -0.00001 0.00000 -0.00001 -0.00001 -2.96546 D41 -0.00095 0.00001 0.00000 -0.00019 -0.00019 -0.00113 D42 1.04207 0.00004 0.00000 0.00023 0.00023 1.04230 D43 2.94751 0.00009 0.00000 0.00277 0.00277 2.95028 D44 -0.60676 0.00001 0.00000 0.00163 0.00163 -0.60513 D45 -1.92025 0.00002 0.00000 0.00040 0.00040 -1.91985 D46 -0.01481 0.00006 0.00000 0.00295 0.00295 -0.01186 D47 2.71411 -0.00001 0.00000 0.00180 0.00180 2.71591 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.007531 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-2.908206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455296 0.689301 -0.233498 2 6 0 -1.454075 -0.693532 -0.230531 3 1 0 -1.990408 1.240814 0.553902 4 1 0 -1.313426 1.236919 -1.176499 5 1 0 -1.313206 -1.245232 -1.171238 6 1 0 -1.985996 -1.242348 0.560824 7 6 0 0.392161 1.414000 0.507336 8 6 0 1.254613 0.701444 -0.303867 9 1 0 0.276146 2.497860 0.368141 10 1 0 0.112559 1.045363 1.506185 11 1 0 1.831036 1.227513 -1.081683 12 6 0 1.257526 -0.696091 -0.305253 13 6 0 0.399148 -1.414093 0.505284 14 1 0 1.835311 -1.218067 -1.084846 15 1 0 0.287144 -2.497983 0.363242 16 1 0 0.118968 -1.049154 1.505257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382837 0.000000 3 H 1.100232 2.155152 0.000000 4 H 1.099665 2.154363 1.858119 0.000000 5 H 2.154522 1.099612 3.100828 2.482157 0.000000 6 H 2.154961 1.100173 2.483175 3.101195 1.858143 7 C 2.118283 2.897366 2.389309 2.403265 3.577346 8 C 2.710850 3.047676 3.399537 2.764606 3.337001 9 H 2.575024 3.679275 2.598450 2.550024 4.348157 10 H 2.368850 2.914495 2.316790 3.044162 3.801082 11 H 3.436432 3.899594 4.156771 3.145905 4.001093 12 C 3.046943 2.712632 3.877992 3.332475 2.767697 13 C 2.899833 2.120158 3.572237 3.576195 2.402373 14 H 3.897555 3.438757 4.834016 3.993732 3.149818 15 H 3.681165 2.576908 4.382031 4.345356 2.546592 16 H 2.919555 2.369366 3.255533 3.803906 3.041906 6 7 8 9 10 6 H 0.000000 7 C 3.565764 0.000000 8 C 3.876540 1.381887 0.000000 9 H 4.375337 1.098903 2.153162 0.000000 10 H 3.245190 1.100805 2.167685 1.852473 0.000000 11 H 4.834022 2.151771 1.101821 2.476581 3.111817 12 C 3.401311 2.421083 1.397538 3.408503 2.761326 13 C 2.391965 2.828103 2.421166 3.916289 2.670742 14 H 4.160673 3.397867 2.152129 4.283722 3.847653 15 H 2.604385 3.916044 3.408425 4.995858 3.727210 16 H 2.315200 2.671631 2.761740 3.728143 2.094527 11 12 13 14 15 11 H 0.000000 12 C 2.152211 0.000000 13 C 3.398066 1.381777 0.000000 14 H 2.445585 1.101844 2.151628 0.000000 15 H 4.283775 2.152984 1.098880 2.476281 0.000000 16 H 3.847940 2.167697 1.100739 3.111751 1.852454 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 -1.458622 0.685249 -0.253474 2 6 0 -1.453645 -0.697576 -0.250446 3 1 0 -2.006201 1.235285 0.526352 4 1 0 -1.305090 1.233261 -1.194418 5 1 0 -1.298126 -1.248880 -1.189075 6 1 0 -1.995066 -1.247855 0.533414 7 6 0 0.376302 1.415015 0.513087 8 6 0 1.251963 0.704835 -0.285958 9 1 0 0.259268 2.498553 0.372249 10 1 0 0.083779 1.045605 1.507943 11 1 0 1.837754 1.232491 -1.055659 12 6 0 1.258732 -0.692686 -0.287259 13 6 0 0.391085 -1.413049 0.511224 14 1 0 1.848789 -1.213068 -1.058683 15 1 0 0.284053 -2.497241 0.367665 16 1 0 0.095954 -1.048887 1.507171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772293 3.8575350 2.4539761 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 142.1985126570 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000154 0.000820 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655200425 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000018268 0.000115114 0.000021081 2 6 0.000039667 -0.000126258 -0.000000366 3 1 -0.000009735 -0.000020311 0.000017512 4 1 0.000021807 0.000027114 0.000015057 5 1 0.000045655 -0.000025970 0.000001545 6 1 0.000000162 -0.000010695 0.000015898 7 6 -0.000032274 0.000069971 0.000030654 8 6 0.000004687 -0.000111860 -0.000037078 9 1 0.000032028 0.000002271 -0.000004423 10 1 -0.000015509 0.000003032 -0.000012630 11 1 -0.000001610 -0.000004886 -0.000005881 12 6 0.000010289 0.000122436 -0.000076511 13 6 -0.000108848 -0.000056148 0.000027970 14 1 0.000014794 0.000005452 0.000005414 15 1 0.000009979 -0.000006981 0.000005839 16 1 -0.000029361 0.000017717 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126258 RMS 0.000045096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137989 RMS 0.000023926 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07710 0.00294 0.00745 0.00965 0.01294 Eigenvalues --- 0.01453 0.01531 0.01585 0.01902 0.02075 Eigenvalues --- 0.02202 0.02472 0.02613 0.02819 0.03461 Eigenvalues --- 0.03941 0.04617 0.04743 0.05205 0.06066 Eigenvalues --- 0.06527 0.06665 0.07590 0.09343 0.09899 Eigenvalues --- 0.11637 0.11713 0.14434 0.29185 0.30478 Eigenvalues --- 0.33306 0.34795 0.35191 0.35992 0.36430 Eigenvalues --- 0.36495 0.36575 0.37334 0.46956 0.65767 Eigenvalues --- 0.66432 0.74159 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.54894 0.50612 0.23906 0.20789 -0.18068 A26 D34 D1 D6 R5 1 0.17025 -0.15467 0.15025 -0.13986 0.13610 RFO step: Lambda0=6.485888065D-08 Lambda=-6.43216825D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092893 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 0.00014 0.00000 0.00011 0.00011 2.61329 R2 2.07914 0.00002 0.00000 0.00000 0.00000 2.07914 R3 2.07807 0.00000 0.00000 -0.00003 -0.00003 2.07804 R4 4.00297 -0.00003 0.00000 0.00075 0.00075 4.00372 R5 4.47648 -0.00001 0.00000 -0.00073 -0.00073 4.47575 R6 2.07797 0.00002 0.00000 0.00003 0.00003 2.07800 R7 2.07903 0.00002 0.00000 0.00005 0.00005 2.07908 R8 4.00652 -0.00008 0.00000 -0.00108 -0.00108 4.00544 R9 4.47745 -0.00002 0.00000 -0.00004 -0.00004 4.47741 R10 4.37810 0.00000 0.00000 -0.00154 -0.00154 4.37656 R11 2.61139 0.00006 0.00000 -0.00002 -0.00002 2.61137 R12 2.07663 0.00000 0.00000 -0.00001 -0.00001 2.07661 R13 2.08022 0.00001 0.00000 -0.00003 -0.00003 2.08019 R14 2.08214 0.00000 0.00000 0.00002 0.00002 2.08216 R15 2.64096 -0.00006 0.00000 -0.00009 -0.00009 2.64088 R16 2.61118 0.00010 0.00000 0.00006 0.00006 2.61124 R17 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R18 2.07658 0.00001 0.00000 0.00000 0.00000 2.07658 R19 2.08010 0.00002 0.00000 0.00005 0.00005 2.08015 A1 2.09458 -0.00001 0.00000 -0.00024 -0.00024 2.09434 A2 2.09406 0.00001 0.00000 0.00025 0.00025 2.09431 A3 1.91835 0.00000 0.00000 0.00040 0.00040 1.91875 A4 1.71949 0.00000 0.00000 0.00108 0.00108 1.72058 A5 2.01178 0.00000 0.00000 0.00023 0.00023 2.01201 A6 1.57319 0.00001 0.00000 0.00034 0.00034 1.57353 A7 1.58782 -0.00002 0.00000 -0.00129 -0.00129 1.58653 A8 2.05956 -0.00002 0.00000 -0.00139 -0.00139 2.05817 A9 2.09439 0.00001 0.00000 0.00010 0.00010 2.09449 A10 2.09435 0.00000 0.00000 -0.00002 -0.00002 2.09433 A11 1.91918 0.00000 0.00000 -0.00031 -0.00031 1.91887 A12 1.72364 -0.00001 0.00000 -0.00106 -0.00106 1.72258 A13 2.01198 -0.00001 0.00000 0.00001 0.00001 2.01199 A14 1.58520 -0.00002 0.00000 0.00047 0.00047 1.58567 A15 2.05598 -0.00001 0.00000 0.00067 0.00067 2.05665 A16 1.57424 0.00000 0.00000 -0.00035 -0.00035 1.57388 A17 1.28613 0.00000 0.00000 0.00029 0.00029 1.28642 A18 1.73413 -0.00003 0.00000 -0.00037 -0.00037 1.73376 A19 1.77323 0.00002 0.00000 0.00073 0.00073 1.77397 A20 2.09453 0.00000 0.00000 -0.00008 -0.00008 2.09445 A21 2.11589 0.00000 0.00000 0.00027 0.00027 2.11616 A22 2.00250 0.00000 0.00000 -0.00002 -0.00002 2.00247 A23 2.08830 0.00000 0.00000 -0.00007 -0.00007 2.08824 A24 2.11475 0.00002 0.00000 0.00017 0.00017 2.11492 A25 2.06651 -0.00001 0.00000 -0.00009 -0.00009 2.06643 A26 1.39929 0.00000 0.00000 0.00134 0.00134 1.40064 A27 2.11501 0.00002 0.00000 0.00001 0.00001 2.11502 A28 2.06635 -0.00002 0.00000 0.00000 0.00000 2.06636 A29 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A30 1.73434 -0.00003 0.00000 -0.00035 -0.00035 1.73400 A31 1.77345 0.00001 0.00000 -0.00005 -0.00005 1.77340 A32 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446 A33 2.11617 -0.00001 0.00000 -0.00005 -0.00005 2.11612 A34 2.00259 0.00000 0.00000 0.00000 0.00000 2.00259 D1 2.69377 0.00001 0.00000 0.00102 0.00102 2.69479 D2 -0.00287 -0.00001 0.00000 0.00080 0.00080 -0.00207 D3 -1.78922 0.00000 0.00000 0.00146 0.00146 -1.78776 D4 -1.33215 0.00000 0.00000 0.00106 0.00106 -1.33109 D5 -0.00206 0.00001 0.00000 0.00038 0.00038 -0.00168 D6 -2.69869 -0.00001 0.00000 0.00015 0.00015 -2.69854 D7 1.79814 -0.00001 0.00000 0.00081 0.00081 1.79895 D8 2.25521 0.00000 0.00000 0.00041 0.00041 2.25562 D9 -1.80481 0.00003 0.00000 0.00160 0.00160 -1.80321 D10 1.78173 0.00001 0.00000 0.00138 0.00138 1.78311 D11 -0.00462 0.00001 0.00000 0.00204 0.00204 -0.00259 D12 0.45245 0.00001 0.00000 0.00164 0.00164 0.45409 D13 -2.26026 0.00002 0.00000 0.00112 0.00112 -2.25914 D14 1.32629 0.00000 0.00000 0.00090 0.00090 1.32719 D15 -0.46007 0.00001 0.00000 0.00156 0.00156 -0.45851 D16 -0.00300 0.00001 0.00000 0.00116 0.00116 -0.00184 D17 0.90871 -0.00001 0.00000 -0.00171 -0.00171 0.90700 D18 3.06337 -0.00001 0.00000 -0.00169 -0.00169 3.06168 D19 3.04146 -0.00001 0.00000 -0.00174 -0.00174 3.03972 D20 -1.08707 -0.00001 0.00000 -0.00171 -0.00171 -1.08878 D21 -1.22983 -0.00001 0.00000 -0.00151 -0.00151 -1.23134 D22 0.92483 -0.00002 0.00000 -0.00149 -0.00149 0.92334 D23 -0.90077 0.00000 0.00000 -0.00188 -0.00188 -0.90265 D24 -3.05547 0.00000 0.00000 -0.00178 -0.00178 -3.05724 D25 1.23720 0.00001 0.00000 -0.00165 -0.00165 1.23555 D26 -0.91751 0.00001 0.00000 -0.00154 -0.00154 -0.91905 D27 -3.03390 0.00000 0.00000 -0.00164 -0.00164 -3.03554 D28 1.09458 0.00000 0.00000 -0.00153 -0.00153 1.09305 D29 -0.85151 0.00001 0.00000 0.00134 0.00134 -0.85017 D30 1.91862 0.00000 0.00000 0.00041 0.00041 1.91904 D31 -1.04356 -0.00001 0.00000 0.00031 0.00031 -1.04325 D32 0.01101 0.00000 0.00000 -0.00020 -0.00020 0.01081 D33 -2.95118 -0.00001 0.00000 -0.00031 -0.00031 -2.95148 D34 -2.71598 -0.00001 0.00000 -0.00064 -0.00064 -2.71662 D35 0.60502 -0.00002 0.00000 -0.00075 -0.00075 0.60428 D36 -2.14440 0.00004 0.00000 0.00140 0.00140 -2.14300 D37 1.39139 0.00003 0.00000 0.00100 0.00100 1.39239 D38 -0.00110 0.00000 0.00000 0.00032 0.00032 -0.00078 D39 2.96323 0.00002 0.00000 0.00047 0.00047 2.96370 D40 -2.96546 -0.00001 0.00000 0.00022 0.00022 -2.96524 D41 -0.00113 0.00001 0.00000 0.00036 0.00036 -0.00077 D42 1.04230 0.00002 0.00000 0.00067 0.00067 1.04296 D43 2.95028 0.00002 0.00000 0.00038 0.00038 2.95067 D44 -0.60513 0.00002 0.00000 0.00033 0.00033 -0.60481 D45 -1.91985 0.00000 0.00000 0.00052 0.00052 -1.91933 D46 -0.01186 0.00000 0.00000 0.00023 0.00023 -0.01162 D47 2.71591 0.00000 0.00000 0.00018 0.00018 2.71609 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002967 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-2.891775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455396 0.688986 -0.232843 2 6 0 -1.453699 -0.693907 -0.231312 3 1 0 -1.990506 1.239266 0.555420 4 1 0 -1.313444 1.237859 -1.175086 5 1 0 -1.311998 -1.244681 -1.172456 6 1 0 -1.985814 -1.243725 0.559254 7 6 0 0.392565 1.414489 0.507081 8 6 0 1.254430 0.701327 -0.304200 9 1 0 0.277102 2.498365 0.367602 10 1 0 0.112583 1.046259 1.505955 11 1 0 1.830719 1.226974 -1.082414 12 6 0 1.257082 -0.696163 -0.305161 13 6 0 0.398656 -1.413788 0.505714 14 1 0 1.834787 -1.218487 -1.084579 15 1 0 0.286688 -2.497761 0.364270 16 1 0 0.118450 -1.048297 1.505509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382895 0.000000 3 H 1.100232 2.155056 0.000000 4 H 1.099651 2.154553 1.858243 0.000000 5 H 2.154647 1.099629 3.100955 2.482542 0.000000 6 H 2.155025 1.100200 2.482998 3.101334 1.858184 7 C 2.118679 2.898146 2.389993 2.402363 3.577369 8 C 2.710793 3.047286 3.399697 2.764107 3.335771 9 H 2.576031 3.680349 2.600510 2.549235 4.348266 10 H 2.368464 2.915392 2.315978 3.042736 3.801543 11 H 3.436532 3.898918 4.157453 3.145547 3.999232 12 C 3.046540 2.711788 3.877282 3.332389 2.766451 13 C 2.899075 2.119589 3.570611 3.575976 2.402330 14 H 3.897334 3.437644 4.833531 3.994144 3.148121 15 H 3.680592 2.576345 4.380356 4.345675 2.547064 16 H 2.918391 2.369344 3.253199 3.802948 3.042408 6 7 8 9 10 6 H 0.000000 7 C 3.567283 0.000000 8 C 3.876591 1.381878 0.000000 9 H 4.377300 1.098897 2.153099 0.000000 10 H 3.247081 1.100788 2.167823 1.852439 0.000000 11 H 4.833772 2.151730 1.101831 2.476431 3.111962 12 C 3.400502 2.421153 1.397493 3.408516 2.761532 13 C 2.391126 2.828284 2.421160 3.916477 2.670983 14 H 4.159305 3.397933 2.152090 4.283714 3.847848 15 H 2.602861 3.916287 3.408451 4.996136 3.727443 16 H 2.315494 2.671574 2.761644 3.728111 2.094564 11 12 13 14 15 11 H 0.000000 12 C 2.152124 0.000000 13 C 3.398026 1.381810 0.000000 14 H 2.445466 1.101843 2.151661 0.000000 15 H 4.283757 2.153034 1.098881 2.476351 0.000000 16 H 3.847866 2.167720 1.100767 3.111806 1.852478 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 -1.456210 0.690139 -0.252926 2 6 0 -1.455691 -0.692754 -0.251190 3 1 0 -2.001857 1.240978 0.527686 4 1 0 -1.300605 1.238759 -1.193158 5 1 0 -1.301271 -1.243781 -1.190184 6 1 0 -1.999294 -1.242015 0.531911 7 6 0 0.381804 1.414206 0.512735 8 6 0 1.254360 0.700209 -0.286291 9 1 0 0.269213 2.498158 0.371509 10 1 0 0.087539 1.046352 1.507635 11 1 0 1.841940 1.225265 -1.056420 12 6 0 1.255857 -0.697282 -0.287032 13 6 0 0.385549 -1.414075 0.511824 14 1 0 1.843994 -1.220199 -1.058207 15 1 0 0.274668 -2.497974 0.368967 16 1 0 0.091660 -1.048207 1.507545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767124 3.8584238 2.4543027 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 142.2011154737 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000079 0.000016 0.001792 Ang= 0.21 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) = 0.111654820953 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000003152 0.000066065 0.000009556 2 6 0.000051476 -0.000065388 0.000023251 3 1 -0.000002971 -0.000006293 0.000000239 4 1 -0.000018031 0.000011832 0.000002185 5 1 0.000027621 -0.000009562 0.000005758 6 1 -0.000021140 0.000002528 -0.000002888 7 6 -0.000025875 0.000027795 0.000027868 8 6 0.000014927 -0.000054194 -0.000017626 9 1 0.000007324 -0.000002084 -0.000011755 10 1 0.000016285 0.000000203 0.000000452 11 1 0.000002374 -0.000000697 -0.000000574 12 6 0.000028226 0.000070224 -0.000053969 13 6 -0.000089429 -0.000043079 0.000021980 14 1 0.000009949 0.000002367 0.000003970 15 1 0.000017008 -0.000008493 0.000005291 16 1 -0.000020895 0.000008778 -0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089429 RMS 0.000028920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075142 RMS 0.000013154 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07814 0.00146 0.00810 0.00953 0.01292 Eigenvalues --- 0.01467 0.01537 0.01694 0.01918 0.02095 Eigenvalues --- 0.02200 0.02444 0.02682 0.02824 0.03472 Eigenvalues --- 0.03953 0.04473 0.04727 0.05184 0.06068 Eigenvalues --- 0.06525 0.06643 0.07593 0.09337 0.09868 Eigenvalues --- 0.11638 0.11713 0.14434 0.29186 0.30478 Eigenvalues --- 0.33306 0.34795 0.35190 0.35992 0.36430 Eigenvalues --- 0.36492 0.36574 0.37334 0.46858 0.65765 Eigenvalues --- 0.66432 0.74072 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.56248 0.50197 0.23843 0.20879 -0.17137 A26 D34 R5 D1 D6 1 0.15973 -0.14685 0.14650 0.14304 -0.13845 RFO step: Lambda0=2.437650464D-08 Lambda=-4.73944604D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157409 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61329 0.00007 0.00000 0.00004 0.00004 2.61333 R2 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R3 2.07804 0.00000 0.00000 -0.00001 -0.00001 2.07803 R4 4.00372 -0.00001 0.00000 0.00091 0.00091 4.00463 R5 4.47575 0.00000 0.00000 0.00034 0.00034 4.47609 R6 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R7 2.07908 0.00001 0.00000 0.00004 0.00004 2.07911 R8 4.00544 -0.00003 0.00000 -0.00067 -0.00067 4.00477 R9 4.47741 -0.00002 0.00000 -0.00154 -0.00154 4.47587 R10 4.37656 0.00001 0.00000 -0.00074 -0.00074 4.37582 R11 2.61137 0.00004 0.00000 -0.00002 -0.00002 2.61135 R12 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R13 2.08019 0.00000 0.00000 -0.00005 -0.00005 2.08014 R14 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R15 2.64088 -0.00003 0.00000 -0.00002 -0.00002 2.64086 R16 2.61124 0.00008 0.00000 0.00009 0.00009 2.61133 R17 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R18 2.07658 0.00001 0.00000 0.00001 0.00001 2.07660 R19 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 A1 2.09434 0.00000 0.00000 -0.00003 -0.00003 2.09431 A2 2.09431 0.00001 0.00000 0.00024 0.00024 2.09454 A3 1.91875 -0.00001 0.00000 -0.00015 -0.00015 1.91860 A4 1.72058 0.00000 0.00000 0.00107 0.00107 1.72165 A5 2.01201 0.00000 0.00000 0.00003 0.00003 2.01205 A6 1.57353 0.00001 0.00000 0.00054 0.00054 1.57407 A7 1.58653 0.00000 0.00000 -0.00096 -0.00096 1.58557 A8 2.05817 0.00000 0.00000 -0.00130 -0.00130 2.05687 A9 2.09449 0.00000 0.00000 -0.00004 -0.00004 2.09445 A10 2.09433 0.00000 0.00000 -0.00009 -0.00009 2.09424 A11 1.91887 0.00001 0.00000 0.00017 0.00017 1.91904 A12 1.72258 0.00000 0.00000 -0.00112 -0.00113 1.72145 A13 2.01199 0.00000 0.00000 0.00007 0.00007 2.01206 A14 1.58567 -0.00001 0.00000 0.00011 0.00011 1.58579 A15 2.05665 -0.00001 0.00000 0.00059 0.00059 2.05725 A16 1.57388 0.00000 0.00000 -0.00013 -0.00013 1.57375 A17 1.28642 0.00000 0.00000 0.00084 0.00084 1.28726 A18 1.73376 -0.00001 0.00000 0.00035 0.00035 1.73411 A19 1.77397 0.00000 0.00000 -0.00045 -0.00045 1.77352 A20 2.09445 0.00000 0.00000 -0.00004 -0.00004 2.09441 A21 2.11616 0.00000 0.00000 -0.00008 -0.00008 2.11608 A22 2.00247 0.00000 0.00000 0.00024 0.00024 2.00271 A23 2.08824 0.00000 0.00000 -0.00003 -0.00003 2.08821 A24 2.11492 0.00001 0.00000 0.00012 0.00012 2.11504 A25 2.06643 -0.00001 0.00000 -0.00007 -0.00007 2.06636 A26 1.40064 0.00000 0.00000 0.00124 0.00123 1.40187 A27 2.11502 0.00000 0.00000 -0.00005 -0.00005 2.11497 A28 2.06636 0.00000 0.00000 0.00004 0.00004 2.06639 A29 2.08821 0.00000 0.00000 0.00004 0.00004 2.08825 A30 1.73400 -0.00001 0.00000 -0.00021 -0.00021 1.73379 A31 1.77340 0.00002 0.00000 0.00090 0.00090 1.77430 A32 2.09446 0.00000 0.00000 -0.00005 -0.00005 2.09441 A33 2.11612 -0.00001 0.00000 0.00000 0.00000 2.11612 A34 2.00259 0.00000 0.00000 -0.00002 -0.00002 2.00257 D1 2.69479 0.00001 0.00000 0.00264 0.00264 2.69743 D2 -0.00207 0.00001 0.00000 0.00277 0.00277 0.00071 D3 -1.78776 0.00000 0.00000 0.00287 0.00287 -1.78489 D4 -1.33109 0.00000 0.00000 0.00243 0.00243 -1.32866 D5 -0.00168 0.00001 0.00000 0.00200 0.00200 0.00032 D6 -2.69854 0.00001 0.00000 0.00214 0.00214 -2.69640 D7 1.79895 0.00000 0.00000 0.00224 0.00224 1.80119 D8 2.25562 0.00001 0.00000 0.00179 0.00179 2.25741 D9 -1.80321 0.00001 0.00000 0.00320 0.00320 -1.80001 D10 1.78311 0.00001 0.00000 0.00334 0.00333 1.78645 D11 -0.00259 0.00000 0.00000 0.00343 0.00343 0.00085 D12 0.45409 0.00001 0.00000 0.00299 0.00299 0.45708 D13 -2.25914 0.00001 0.00000 0.00265 0.00265 -2.25649 D14 1.32719 0.00001 0.00000 0.00278 0.00279 1.32997 D15 -0.45851 0.00000 0.00000 0.00288 0.00288 -0.45563 D16 -0.00184 0.00001 0.00000 0.00244 0.00244 0.00060 D17 0.90700 0.00000 0.00000 -0.00295 -0.00295 0.90405 D18 3.06168 -0.00001 0.00000 -0.00302 -0.00302 3.05866 D19 3.03972 0.00000 0.00000 -0.00278 -0.00278 3.03694 D20 -1.08878 -0.00001 0.00000 -0.00285 -0.00285 -1.09163 D21 -1.23134 -0.00001 0.00000 -0.00275 -0.00275 -1.23409 D22 0.92334 -0.00001 0.00000 -0.00282 -0.00282 0.92052 D23 -0.90265 0.00000 0.00000 -0.00278 -0.00278 -0.90542 D24 -3.05724 0.00000 0.00000 -0.00295 -0.00295 -3.06020 D25 1.23555 0.00001 0.00000 -0.00273 -0.00273 1.23282 D26 -0.91905 0.00000 0.00000 -0.00290 -0.00290 -0.92195 D27 -3.03554 0.00001 0.00000 -0.00266 -0.00266 -3.03820 D28 1.09305 0.00000 0.00000 -0.00283 -0.00283 1.09022 D29 -0.85017 0.00000 0.00000 0.00224 0.00225 -0.84792 D30 1.91904 0.00000 0.00000 0.00019 0.00019 1.91923 D31 -1.04325 0.00000 0.00000 0.00002 0.00002 -1.04323 D32 0.01081 0.00000 0.00000 0.00052 0.00052 0.01133 D33 -2.95148 0.00000 0.00000 0.00035 0.00035 -2.95113 D34 -2.71662 0.00000 0.00000 0.00011 0.00011 -2.71651 D35 0.60428 0.00000 0.00000 -0.00006 -0.00006 0.60421 D36 -2.14300 0.00001 0.00000 0.00062 0.00062 -2.14238 D37 1.39239 0.00001 0.00000 0.00029 0.00029 1.39267 D38 -0.00078 0.00000 0.00000 0.00114 0.00114 0.00036 D39 2.96370 0.00001 0.00000 0.00131 0.00131 2.96501 D40 -2.96524 0.00000 0.00000 0.00096 0.00096 -2.96428 D41 -0.00077 0.00001 0.00000 0.00113 0.00113 0.00036 D42 1.04296 0.00000 0.00000 -0.00015 -0.00015 1.04281 D43 2.95067 0.00001 0.00000 0.00079 0.00079 2.95146 D44 -0.60481 0.00001 0.00000 0.00058 0.00058 -0.60423 D45 -1.91933 -0.00001 0.00000 -0.00032 -0.00032 -1.91965 D46 -0.01162 0.00001 0.00000 0.00062 0.00062 -0.01100 D47 2.71609 0.00000 0.00000 0.00041 0.00041 2.71650 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005482 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-2.247821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456132 0.689022 -0.231559 2 6 0 -1.453226 -0.693889 -0.232378 3 1 0 -1.990712 1.237464 0.558321 4 1 0 -1.315288 1.239840 -1.172826 5 1 0 -1.309762 -1.242905 -1.174289 6 1 0 -1.986079 -1.245437 0.556512 7 6 0 0.393074 1.414752 0.506402 8 6 0 1.254425 0.700883 -0.304783 9 1 0 0.277393 2.498456 0.365871 10 1 0 0.113637 1.047256 1.505671 11 1 0 1.830431 1.225918 -1.083632 12 6 0 1.257097 -0.696597 -0.304738 13 6 0 0.398160 -1.413618 0.506208 14 1 0 1.835377 -1.219505 -1.083331 15 1 0 0.286846 -2.497821 0.365960 16 1 0 0.116963 -1.047104 1.505345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099645 2.154710 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482751 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801721 11 H 3.437409 3.897782 4.159000 3.147014 3.995512 12 C 3.047443 2.711291 3.877336 3.334746 2.764658 13 C 2.898930 2.119233 3.568986 3.577135 2.402126 14 H 3.898977 3.437340 4.834323 3.997884 3.146541 15 H 3.681165 2.576826 4.379113 4.347966 2.548792 16 H 2.916435 2.368530 3.249369 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876965 1.381866 0.000000 9 H 4.379085 1.098883 2.153053 0.000000 10 H 3.250562 1.100762 2.167744 1.852550 0.000000 11 H 4.833573 2.151711 1.101840 2.476356 3.111880 12 C 3.400172 2.421214 1.397483 3.408504 2.761541 13 C 2.390692 2.828374 2.421159 3.916452 2.671288 14 H 4.158520 3.398058 2.152099 4.283776 3.847795 15 H 2.602108 3.916534 3.408491 4.996286 3.727803 16 H 2.315686 2.671116 2.761492 3.727617 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152081 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098889 2.476386 0.000000 16 H 3.847779 2.167755 1.100763 3.111898 1.852468 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 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767352 3.8582115 2.4541189 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 142.2002062182 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000035 -0.000676 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654691586 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052262 0.000001119 -0.000000584 2 6 -0.000019664 -0.000020644 -0.000006513 3 1 -0.000007911 -0.000004884 -0.000006926 4 1 -0.000011929 -0.000001846 0.000001411 5 1 -0.000009864 -0.000007442 -0.000000873 6 1 0.000001436 -0.000001280 -0.000002110 7 6 -0.000018370 0.000011133 -0.000004316 8 6 0.000003884 -0.000007446 -0.000009239 9 1 0.000013683 0.000005415 0.000008775 10 1 0.000002970 0.000006531 0.000007730 11 1 0.000004449 0.000000030 0.000003383 12 6 -0.000003952 0.000025423 -0.000011804 13 6 0.000002853 -0.000010884 0.000024780 14 1 -0.000001741 0.000000544 -0.000001702 15 1 -0.000010946 0.000005748 -0.000012204 16 1 0.000002839 -0.000001516 0.000010192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052262 RMS 0.000012135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021075 RMS 0.000006148 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08121 0.00146 0.00719 0.00965 0.01323 Eigenvalues --- 0.01468 0.01522 0.01685 0.01921 0.02169 Eigenvalues --- 0.02203 0.02536 0.02654 0.02846 0.03477 Eigenvalues --- 0.03907 0.04517 0.04736 0.05190 0.06071 Eigenvalues --- 0.06525 0.06692 0.07596 0.09337 0.09872 Eigenvalues --- 0.11642 0.11713 0.14435 0.29187 0.30479 Eigenvalues --- 0.33307 0.34795 0.35189 0.35992 0.36430 Eigenvalues --- 0.36491 0.36575 0.37333 0.46841 0.65774 Eigenvalues --- 0.66431 0.74112 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.56421 0.49966 0.23377 0.20757 -0.17324 A26 D34 D6 D1 R5 1 0.16214 -0.15027 -0.14347 0.14252 0.13763 RFO step: Lambda0=1.838685960D-09 Lambda=-1.12303748D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035557 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00002 0.00000 0.00000 0.00000 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R4 4.00463 0.00000 0.00000 0.00027 0.00027 4.00490 R5 4.47609 0.00000 0.00000 0.00003 0.00003 4.47611 R6 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R7 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R8 4.00477 -0.00001 0.00000 -0.00005 -0.00005 4.00472 R9 4.47587 0.00001 0.00000 0.00049 0.00049 4.47636 R10 4.37582 0.00000 0.00000 -0.00036 -0.00036 4.37546 R11 2.61135 0.00000 0.00000 -0.00002 -0.00002 2.61133 R12 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R13 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R14 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R15 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R16 2.61133 0.00002 0.00000 0.00001 0.00001 2.61134 R17 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R19 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A1 2.09431 0.00000 0.00000 -0.00011 -0.00011 2.09420 A2 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A3 1.91860 0.00002 0.00000 0.00043 0.00043 1.91903 A4 1.72165 0.00001 0.00000 0.00024 0.00024 1.72189 A5 2.01205 0.00000 0.00000 -0.00002 -0.00002 2.01203 A6 1.57407 0.00000 0.00000 -0.00029 -0.00029 1.57378 A7 1.58557 0.00000 0.00000 0.00013 0.00013 1.58570 A8 2.05687 0.00000 0.00000 0.00015 0.00015 2.05702 A9 2.09445 0.00000 0.00000 0.00011 0.00011 2.09457 A10 2.09424 0.00001 0.00000 0.00002 0.00002 2.09425 A11 1.91904 -0.00001 0.00000 -0.00036 -0.00036 1.91868 A12 1.72145 -0.00001 0.00000 -0.00011 -0.00011 1.72134 A13 2.01206 -0.00001 0.00000 -0.00009 -0.00009 2.01197 A14 1.58579 0.00001 0.00000 0.00015 0.00015 1.58594 A15 2.05725 0.00000 0.00000 0.00004 0.00004 2.05729 A16 1.57375 0.00000 0.00000 0.00012 0.00012 1.57387 A17 1.28726 0.00000 0.00000 -0.00004 -0.00004 1.28722 A18 1.73411 -0.00001 0.00000 -0.00037 -0.00037 1.73374 A19 1.77352 0.00001 0.00000 0.00061 0.00061 1.77413 A20 2.09441 0.00000 0.00000 -0.00005 -0.00005 2.09436 A21 2.11608 0.00000 0.00000 0.00010 0.00010 2.11619 A22 2.00271 0.00000 0.00000 -0.00009 -0.00009 2.00262 A23 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A24 2.11504 0.00000 0.00000 0.00005 0.00005 2.11508 A25 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06634 A26 1.40187 0.00000 0.00000 0.00002 0.00002 1.40189 A27 2.11497 0.00001 0.00000 0.00010 0.00010 2.11507 A28 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06634 A29 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A30 1.73379 -0.00001 0.00000 -0.00003 -0.00003 1.73376 A31 1.77430 -0.00001 0.00000 -0.00049 -0.00049 1.77381 A32 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A33 2.11612 0.00000 0.00000 0.00004 0.00004 2.11616 A34 2.00257 0.00000 0.00000 0.00007 0.00007 2.00264 D1 2.69743 -0.00001 0.00000 -0.00038 -0.00038 2.69705 D2 0.00071 -0.00001 0.00000 -0.00046 -0.00046 0.00024 D3 -1.78489 -0.00001 0.00000 -0.00038 -0.00038 -1.78527 D4 -1.32866 0.00000 0.00000 -0.00035 -0.00035 -1.32902 D5 0.00032 0.00001 0.00000 -0.00006 -0.00006 0.00027 D6 -2.69640 0.00001 0.00000 -0.00014 -0.00014 -2.69654 D7 1.80119 0.00001 0.00000 -0.00006 -0.00006 1.80113 D8 2.25741 0.00001 0.00000 -0.00003 -0.00003 2.25738 D9 -1.80001 0.00000 0.00000 -0.00052 -0.00052 -1.80053 D10 1.78645 0.00000 0.00000 -0.00060 -0.00060 1.78585 D11 0.00085 0.00000 0.00000 -0.00051 -0.00051 0.00033 D12 0.45708 0.00000 0.00000 -0.00049 -0.00049 0.45659 D13 -2.25649 0.00000 0.00000 -0.00047 -0.00047 -2.25696 D14 1.32997 0.00000 0.00000 -0.00055 -0.00055 1.32942 D15 -0.45563 0.00000 0.00000 -0.00047 -0.00047 -0.45609 D16 0.00060 0.00000 0.00000 -0.00044 -0.00044 0.00016 D17 0.90405 0.00000 0.00000 0.00040 0.00040 0.90445 D18 3.05866 0.00000 0.00000 0.00042 0.00042 3.05908 D19 3.03694 0.00000 0.00000 0.00025 0.00025 3.03719 D20 -1.09163 0.00000 0.00000 0.00027 0.00027 -1.09136 D21 -1.23409 0.00000 0.00000 0.00023 0.00023 -1.23386 D22 0.92052 0.00000 0.00000 0.00025 0.00025 0.92078 D23 -0.90542 0.00001 0.00000 0.00037 0.00037 -0.90505 D24 -3.06020 0.00001 0.00000 0.00056 0.00056 -3.05964 D25 1.23282 0.00001 0.00000 0.00047 0.00047 1.23329 D26 -0.92195 0.00001 0.00000 0.00066 0.00066 -0.92129 D27 -3.03820 0.00000 0.00000 0.00039 0.00039 -3.03781 D28 1.09022 0.00000 0.00000 0.00058 0.00058 1.09079 D29 -0.84792 0.00000 0.00000 -0.00030 -0.00030 -0.84822 D30 1.91923 0.00001 0.00000 0.00033 0.00033 1.91956 D31 -1.04323 0.00001 0.00000 0.00028 0.00028 -1.04295 D32 0.01133 0.00000 0.00000 -0.00015 -0.00015 0.01118 D33 -2.95113 0.00000 0.00000 -0.00020 -0.00019 -2.95133 D34 -2.71651 0.00000 0.00000 -0.00002 -0.00002 -2.71653 D35 0.60421 0.00000 0.00000 -0.00006 -0.00006 0.60415 D36 -2.14238 0.00001 0.00000 0.00040 0.00040 -2.14199 D37 1.39267 0.00001 0.00000 0.00052 0.00052 1.39319 D38 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00001 D39 2.96501 0.00000 0.00000 -0.00036 -0.00036 2.96465 D40 -2.96428 0.00000 0.00000 -0.00042 -0.00042 -2.96470 D41 0.00036 0.00000 0.00000 -0.00040 -0.00040 -0.00004 D42 1.04281 0.00001 0.00000 0.00043 0.00043 1.04325 D43 2.95146 -0.00001 0.00000 -0.00019 -0.00019 2.95127 D44 -0.60423 0.00000 0.00000 0.00011 0.00011 -0.60412 D45 -1.91965 0.00001 0.00000 0.00042 0.00042 -1.91923 D46 -0.01100 -0.00001 0.00000 -0.00021 -0.00021 -0.01121 D47 2.71650 0.00000 0.00000 0.00009 0.00009 2.71659 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-5.523266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3686 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(2,13) 2.1192 -DE/DX = 0.0 ! ! R9 R(2,16) 2.3685 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3156 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R14 R(8,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(8,12) 1.3975 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9954 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0085 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9277 -DE/DX = 0.0 ! ! A4 A(2,1,10) 98.6432 -DE/DX = 0.0 ! ! A5 A(3,1,4) 115.2817 -DE/DX = 0.0 ! ! A6 A(3,1,7) 90.1875 -DE/DX = 0.0 ! ! A7 A(4,1,7) 90.8464 -DE/DX = 0.0 ! ! A8 A(4,1,10) 117.8498 -DE/DX = 0.0 ! ! A9 A(1,2,5) 120.0033 -DE/DX = 0.0 ! ! A10 A(1,2,6) 119.991 -DE/DX = 0.0 ! ! A11 A(1,2,13) 109.9528 -DE/DX = 0.0 ! ! A12 A(1,2,16) 98.6319 -DE/DX = 0.0 ! ! A13 A(5,2,6) 115.2825 -DE/DX = 0.0 ! ! A14 A(5,2,13) 90.8589 -DE/DX = 0.0 ! ! A15 A(5,2,16) 117.8717 -DE/DX = 0.0 ! ! A16 A(6,2,13) 90.1693 -DE/DX = 0.0 ! ! A17 A(6,2,16) 73.7546 -DE/DX = 0.0 ! ! A18 A(1,7,8) 99.357 -DE/DX = 0.0 ! ! A19 A(1,7,9) 101.615 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.0006 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.2426 -DE/DX = 0.0 ! ! A22 A(9,7,10) 114.7471 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.6456 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.1828 -DE/DX = 0.0 ! ! A25 A(11,8,12) 118.3939 -DE/DX = 0.0 ! ! A26 A(3,10,7) 80.3214 -DE/DX = 0.0 ! ! A27 A(8,12,13) 121.1789 -DE/DX = 0.0 ! ! A28 A(8,12,14) 118.3957 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.6476 -DE/DX = 0.0 ! ! A30 A(2,13,12) 99.3388 -DE/DX = 0.0 ! ! A31 A(2,13,15) 101.6601 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.0009 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.2445 -DE/DX = 0.0 ! ! A34 A(15,13,16) 114.7387 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5515 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0405 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -102.2667 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -76.1268 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 0.0186 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -154.4925 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 103.2004 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 129.3402 -DE/DX = 0.0 ! ! D9 D(7,1,2,5) -103.1332 -DE/DX = 0.0 ! ! D10 D(7,1,2,6) 102.3558 -DE/DX = 0.0 ! ! D11 D(7,1,2,13) 0.0486 -DE/DX = 0.0 ! ! D12 D(7,1,2,16) 26.1885 -DE/DX = 0.0 ! ! D13 D(10,1,2,5) -129.2872 -DE/DX = 0.0 ! ! D14 D(10,1,2,6) 76.2018 -DE/DX = 0.0 ! ! D15 D(10,1,2,13) -26.1054 -DE/DX = 0.0 ! ! D16 D(10,1,2,16) 0.0345 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) 51.7982 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 175.2486 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 174.0038 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -62.5458 -DE/DX = 0.0 ! ! D21 D(4,1,7,8) -70.7083 -DE/DX = 0.0 ! ! D22 D(4,1,7,9) 52.7421 -DE/DX = 0.0 ! ! D23 D(1,2,13,12) -51.877 -DE/DX = 0.0 ! ! D24 D(1,2,13,15) -175.3363 -DE/DX = 0.0 ! ! D25 D(5,2,13,12) 70.6356 -DE/DX = 0.0 ! ! D26 D(5,2,13,15) -52.8237 -DE/DX = 0.0 ! ! D27 D(6,2,13,12) -174.0759 -DE/DX = 0.0 ! ! D28 D(6,2,13,15) 62.4648 -DE/DX = 0.0 ! ! D29 D(7,3,10,1) -48.5823 -DE/DX = 0.0 ! ! D30 D(1,7,8,11) 109.9638 -DE/DX = 0.0 ! ! D31 D(1,7,8,12) -59.7729 -DE/DX = 0.0 ! ! D32 D(9,7,8,11) 0.6492 -DE/DX = 0.0 ! ! D33 D(9,7,8,12) -169.0875 -DE/DX = 0.0 ! ! D34 D(10,7,8,11) -155.6444 -DE/DX = 0.0 ! ! D35 D(10,7,8,12) 34.6189 -DE/DX = 0.0 ! ! D36 D(8,7,10,3) -122.7496 -DE/DX = 0.0 ! ! D37 D(9,7,10,3) 79.7944 -DE/DX = 0.0 ! ! D38 D(7,8,12,13) 0.0208 -DE/DX = 0.0 ! ! D39 D(7,8,12,14) 169.8823 -DE/DX = 0.0 ! ! D40 D(11,8,12,13) -169.8408 -DE/DX = 0.0 ! ! D41 D(11,8,12,14) 0.0207 -DE/DX = 0.0 ! ! D42 D(8,12,13,2) 59.7488 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) 169.1061 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) -34.6196 -DE/DX = 0.0 ! ! D45 D(14,12,13,2) -109.9877 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) -0.6304 -DE/DX = 0.0 ! ! D47 D(14,12,13,16) 155.6439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456132 0.689022 -0.231559 2 6 0 -1.453226 -0.693889 -0.232378 3 1 0 -1.990712 1.237464 0.558321 4 1 0 -1.315288 1.239840 -1.172826 5 1 0 -1.309762 -1.242905 -1.174289 6 1 0 -1.986079 -1.245437 0.556512 7 6 0 0.393074 1.414752 0.506402 8 6 0 1.254425 0.700883 -0.304783 9 1 0 0.277393 2.498456 0.365871 10 1 0 0.113637 1.047256 1.505671 11 1 0 1.830431 1.225918 -1.083632 12 6 0 1.257097 -0.696597 -0.304738 13 6 0 0.398160 -1.413618 0.506208 14 1 0 1.835377 -1.219505 -1.083331 15 1 0 0.286846 -2.497821 0.365960 16 1 0 0.116963 -1.047104 1.505345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099645 2.154710 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482751 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801721 11 H 3.437409 3.897782 4.159000 3.147014 3.995512 12 C 3.047443 2.711291 3.877336 3.334746 2.764658 13 C 2.898930 2.119233 3.568986 3.577135 2.402126 14 H 3.898977 3.437340 4.834323 3.997884 3.146541 15 H 3.681165 2.576826 4.379113 4.347966 2.548792 16 H 2.916435 2.368530 3.249369 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876965 1.381866 0.000000 9 H 4.379085 1.098883 2.153053 0.000000 10 H 3.250562 1.100762 2.167744 1.852550 0.000000 11 H 4.833573 2.151711 1.101840 2.476356 3.111880 12 C 3.400172 2.421214 1.397483 3.408504 2.761541 13 C 2.390692 2.828374 2.421159 3.916452 2.671288 14 H 4.158520 3.398058 2.152099 4.283776 3.847795 15 H 2.602108 3.916534 3.408491 4.996286 3.727803 16 H 2.315686 2.671116 2.761492 3.727617 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152081 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098889 2.476386 0.000000 16 H 3.847779 2.167755 1.100763 3.111898 1.852468 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 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767352 3.8582115 2.4541189 ********************************************************************** 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 -- -1.36477 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895376 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169170 0.000000 0.000000 0.000000 14 H 0.000000 0.878534 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890079 Mulliken charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169142 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121466 15 H 0.102384 16 H 0.109921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000532 7 C 0.043173 8 C -0.043696 12 C -0.043619 13 C 0.043135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0014 Z= 0.1265 Tot= 0.5605 N-N= 1.422002062182D+02 E-N=-2.403679929823D+02 KE=-2.140090168929D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C6H10|STH13|08-Dec-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.4561315579,0.6890223269,-0.2315 593494|C,-1.4532264505,-0.6938891645,-0.2323775244|H,-1.9907124324,1.2 374643781,0.5583211202|H,-1.3152880905,1.239839712,-1.172825658|H,-1.3 097615442,-1.2429046681,-1.1742892431|H,-1.9860789745,-1.245437402,0.5 565124153|C,0.3930744297,1.4147519566,0.5064019738|C,1.2544249778,0.70 08829519,-0.304782997|H,0.2773927974,2.4984556375,0.3658711328|H,0.113 636752,1.0472559921,1.5056710332|H,1.8304311154,1.2259184549,-1.083632 2907|C,1.2570974501,-0.6965971578,-0.3047381402|C,0.3981598605,-1.4136 178905,0.5062078489|H,1.8353771586,-1.2195050267,-1.0833306977|H,0.286 8460778,-2.4978212173,0.3659604563|H,0.1169626807,-1.0471040732,1.5053 4453||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.326e-009| RMSF=1.213e-005|Dipole=-0.2141176,-0.0004259,0.052791|PG=C01 [X(C6H10) ]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:30 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4561315579,0.6890223269,-0.2315593494 C,0,-1.4532264505,-0.6938891645,-0.2323775244 H,0,-1.9907124324,1.2374643781,0.5583211202 H,0,-1.3152880905,1.239839712,-1.172825658 H,0,-1.3097615442,-1.2429046681,-1.1742892431 H,0,-1.9860789745,-1.245437402,0.5565124153 C,0,0.3930744297,1.4147519566,0.5064019738 C,0,1.2544249778,0.7008829519,-0.304782997 H,0,0.2773927974,2.4984556375,0.3658711328 H,0,0.113636752,1.0472559921,1.5056710332 H,0,1.8304311154,1.2259184549,-1.0836322907 C,0,1.2570974501,-0.6965971578,-0.3047381402 C,0,0.3981598605,-1.4136178905,0.5062078489 H,0,1.8353771586,-1.2195050267,-1.0833306977 H,0,0.2868460778,-2.4978212173,0.3659604563 H,0,0.1169626807,-1.0471040732,1.50534453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3686 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.3685 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3156 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3819 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9954 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0085 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.9277 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 98.6432 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 115.2817 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 90.1875 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 90.8464 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 117.8498 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 120.0033 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 119.991 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 109.9528 calculate D2E/DX2 analytically ! ! A12 A(1,2,16) 98.6319 calculate D2E/DX2 analytically ! ! A13 A(5,2,6) 115.2825 calculate D2E/DX2 analytically ! ! A14 A(5,2,13) 90.8589 calculate D2E/DX2 analytically ! ! A15 A(5,2,16) 117.8717 calculate D2E/DX2 analytically ! ! A16 A(6,2,13) 90.1693 calculate D2E/DX2 analytically ! ! A17 A(6,2,16) 73.7546 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 99.357 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 101.615 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 120.0006 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.2426 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 114.7471 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 119.6456 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 121.1828 calculate D2E/DX2 analytically ! ! A25 A(11,8,12) 118.3939 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 80.3214 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 121.1789 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 118.3957 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 99.3388 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 101.6601 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 120.0009 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.2445 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 114.7387 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 154.5515 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0405 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -102.2667 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -76.1268 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0186 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -154.4925 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 103.2004 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 129.3402 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,5) -103.1332 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,6) 102.3558 calculate D2E/DX2 analytically ! ! D11 D(7,1,2,13) 0.0486 calculate D2E/DX2 analytically ! ! D12 D(7,1,2,16) 26.1885 calculate D2E/DX2 analytically ! ! D13 D(10,1,2,5) -129.2872 calculate D2E/DX2 analytically ! ! D14 D(10,1,2,6) 76.2018 calculate D2E/DX2 analytically ! ! D15 D(10,1,2,13) -26.1054 calculate D2E/DX2 analytically ! ! D16 D(10,1,2,16) 0.0345 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,8) 51.7982 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,9) 175.2486 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 174.0038 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,9) -62.5458 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,8) -70.7083 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,9) 52.7421 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,12) -51.877 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,15) -175.3363 calculate D2E/DX2 analytically ! ! D25 D(5,2,13,12) 70.6356 calculate D2E/DX2 analytically ! ! D26 D(5,2,13,15) -52.8237 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,12) -174.0759 calculate D2E/DX2 analytically ! ! D28 D(6,2,13,15) 62.4648 calculate D2E/DX2 analytically ! ! D29 D(7,3,10,1) -48.5823 calculate D2E/DX2 analytically ! ! D30 D(1,7,8,11) 109.9638 calculate D2E/DX2 analytically ! ! D31 D(1,7,8,12) -59.7729 calculate D2E/DX2 analytically ! ! D32 D(9,7,8,11) 0.6492 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,12) -169.0875 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,11) -155.6444 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,12) 34.6189 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,3) -122.7496 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,3) 79.7944 calculate D2E/DX2 analytically ! ! D38 D(7,8,12,13) 0.0208 calculate D2E/DX2 analytically ! ! D39 D(7,8,12,14) 169.8823 calculate D2E/DX2 analytically ! ! D40 D(11,8,12,13) -169.8408 calculate D2E/DX2 analytically ! ! D41 D(11,8,12,14) 0.0207 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,2) 59.7488 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) 169.1061 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) -34.6196 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,2) -109.9877 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) -0.6304 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) 155.6439 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 -1.456132 0.689022 -0.231559 2 6 0 -1.453226 -0.693889 -0.232378 3 1 0 -1.990712 1.237464 0.558321 4 1 0 -1.315288 1.239840 -1.172826 5 1 0 -1.309762 -1.242905 -1.174289 6 1 0 -1.986079 -1.245437 0.556512 7 6 0 0.393074 1.414752 0.506402 8 6 0 1.254425 0.700883 -0.304783 9 1 0 0.277393 2.498456 0.365871 10 1 0 0.113637 1.047256 1.505671 11 1 0 1.830431 1.225918 -1.083632 12 6 0 1.257097 -0.696597 -0.304738 13 6 0 0.398160 -1.413618 0.506208 14 1 0 1.835377 -1.219505 -1.083331 15 1 0 0.286846 -2.497821 0.365960 16 1 0 0.116963 -1.047104 1.505345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099645 2.154710 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482751 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801721 11 H 3.437409 3.897782 4.159000 3.147014 3.995512 12 C 3.047443 2.711291 3.877336 3.334746 2.764658 13 C 2.898930 2.119233 3.568986 3.577135 2.402126 14 H 3.898977 3.437340 4.834323 3.997884 3.146541 15 H 3.681165 2.576826 4.379113 4.347966 2.548792 16 H 2.916435 2.368530 3.249369 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876965 1.381866 0.000000 9 H 4.379085 1.098883 2.153053 0.000000 10 H 3.250562 1.100762 2.167744 1.852550 0.000000 11 H 4.833573 2.151711 1.101840 2.476356 3.111880 12 C 3.400172 2.421214 1.397483 3.408504 2.761541 13 C 2.390692 2.828374 2.421159 3.916452 2.671288 14 H 4.158520 3.398058 2.152099 4.283776 3.847795 15 H 2.602108 3.916534 3.408491 4.996286 3.727803 16 H 2.315686 2.671116 2.761492 3.727617 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152081 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098889 2.476386 0.000000 16 H 3.847779 2.167755 1.100763 3.111898 1.852468 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 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767352 3.8582115 2.4541189 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 142.2002062182 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\DA_opt_freq2.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) = 0.111654691586 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-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=2.83D-07 Max=2.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.11D-08 Max=2.86D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.18D-09 Max=3.31D-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 -- -1.36477 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895376 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169170 0.000000 0.000000 0.000000 14 H 0.000000 0.878534 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890079 Mulliken charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169142 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121466 15 H 0.102384 16 H 0.109921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000532 7 C 0.043173 8 C -0.043696 12 C -0.043619 13 C 0.043135 APT charges: 1 1 C -0.129150 2 C -0.129001 3 H 0.064632 4 H 0.052467 5 H 0.052397 6 H 0.064636 7 C -0.032786 8 C -0.169025 9 H 0.067328 10 H 0.044899 11 H 0.101532 12 C -0.168816 13 C -0.032913 14 H 0.101548 15 H 0.067332 16 H 0.044882 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012050 2 C -0.011967 7 C 0.079441 8 C -0.067494 12 C -0.067268 13 C 0.079301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0014 Z= 0.1265 Tot= 0.5605 N-N= 1.422002062182D+02 E-N=-2.403679929849D+02 KE=-2.140090168872D+01 Exact polarizability: 66.770 -0.027 74.358 -8.392 -0.023 41.022 Approx polarizability: 55.356 -0.028 63.267 -7.300 -0.018 28.359 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 --- -956.3506 -3.6121 -1.7400 -0.0236 -0.0032 0.0343 Low frequencies --- 2.9169 147.2214 246.6038 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3284198 1.4048167 1.2376052 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 -- -956.3506 147.2214 246.6038 Red. masses -- 6.2250 1.9527 4.8564 Frc consts -- 3.3544 0.0249 0.1740 IR Inten -- 5.6202 0.2690 0.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 3 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 1 -0.22 -0.06 -0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 5 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 6 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 7 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 9 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 0.27 0.08 0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 11 1 0.12 0.05 0.13 -0.02 -0.09 -0.11 -0.22 -0.04 -0.09 12 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 13 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 14 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 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 -- 272.3830 389.7190 422.1224 Red. masses -- 2.8228 2.8258 2.0650 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4643 0.0434 2.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 2 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 3 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 4 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 5 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 6 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 7 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 8 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 9 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 0.28 -0.02 0.12 11 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 -0.01 -0.35 12 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 13 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 14 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 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 -- 505.9889 629.6511 685.5307 Red. masses -- 3.5551 2.0821 1.0990 Frc consts -- 0.5363 0.4864 0.3043 IR Inten -- 0.8464 0.5521 1.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 3 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 4 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 5 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 6 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.12 -0.29 7 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 8 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 9 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 1 -0.02 0.18 0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 11 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 13 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 14 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 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 -- 729.5375 816.8030 876.3812 Red. masses -- 1.1438 1.2526 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.2814 0.3662 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 2 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 3 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 4 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 5 1 -0.01 -0.01 0.02 0.04 -0.01 0.03 -0.09 0.42 -0.26 6 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 11 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 12 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 13 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 14 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 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 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.2299 923.2470 938.5137 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6011 0.5786 0.5562 IR Inten -- 2.2645 29.2328 0.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 3 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 4 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 5 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 6 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 7 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 9 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 11 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 12 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 13 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 14 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 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 0.03 16 17 18 A A A Frequencies -- 984.3570 992.5287 1046.4015 Red. masses -- 1.4585 1.2843 1.0830 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6406 2.4764 1.3741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 3 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 4 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 5 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 6 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 7 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 8 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 9 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 10 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 11 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 12 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 13 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 14 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -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 0.09 -0.15 19 20 21 A A A Frequencies -- 1088.5129 1100.6475 1101.1307 Red. masses -- 1.5753 1.2070 1.3598 Frc consts -- 1.0997 0.8615 0.9714 IR Inten -- 0.1025 35.2599 0.0444 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 2 6 -0.04 0.01 -0.01 0.04 0.00 0.02 0.08 -0.01 0.02 3 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 0.28 0.10 0.13 4 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 0.30 0.04 0.07 5 1 0.20 -0.01 0.04 -0.35 0.11 -0.11 -0.30 0.04 -0.07 6 1 0.12 -0.04 0.06 -0.31 0.09 -0.15 -0.28 0.10 -0.13 7 6 0.04 -0.09 0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 8 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 9 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 0.38 0.00 -0.01 10 1 -0.37 0.22 0.02 -0.34 -0.05 -0.10 0.24 0.19 0.15 11 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 0.14 0.04 12 6 -0.02 0.06 0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 13 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 14 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 15 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 -0.38 0.00 0.01 16 1 0.37 0.23 -0.02 -0.34 0.05 -0.10 -0.24 0.18 -0.15 22 23 24 A A A Frequencies -- 1170.6524 1208.3106 1268.0039 Red. masses -- 1.4779 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0802 0.2403 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 4 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 5 1 0.03 -0.45 0.15 0.03 -0.01 0.01 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 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 8 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 9 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 11 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 12 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 13 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 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 -- 1353.6985 1370.8847 1393.0678 Red. masses -- 1.1962 1.2493 1.1026 Frc consts -- 1.2916 1.3833 1.2607 IR Inten -- 0.0218 0.4082 0.7302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 3 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 4 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.10 5 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 6 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 7 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 8 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 9 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.02 0.40 10 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 11 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 12 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 13 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 15 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 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 -- 1395.5958 1484.1127 1540.6047 Red. masses -- 1.1157 1.8381 3.7964 Frc consts -- 1.2803 2.3854 5.3089 IR Inten -- 0.2944 0.9734 3.6771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 2 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 3 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 4 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 5 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 6 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 7 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 8 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 10 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 11 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 12 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 13 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 14 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 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 0.02 0.42 -0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7222 1720.4131 3144.6582 Red. masses -- 6.6524 8.8670 1.0978 Frc consts -- 11.1908 15.4629 6.3964 IR Inten -- 3.8885 0.0627 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 2 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 3 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 4 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 5 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 6 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 7 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 8 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 9 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 10 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 11 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 12 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 13 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 14 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 16 1 -0.07 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2040 3150.6744 3174.1985 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5812 IR Inten -- 3.0265 0.7774 7.6516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 3 1 -0.02 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 4 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 5 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 6 1 -0.02 -0.03 0.03 0.08 0.09 -0.11 0.28 0.30 -0.40 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 9 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 10 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 11 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 12 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 13 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 14 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.03 0.03 0.04 15 1 -0.04 -0.31 -0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 16 1 0.16 -0.18 -0.53 0.14 -0.15 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6164 3183.4825 3187.1944 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4834 6.2883 IR Inten -- 12.3939 42.2394 18.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 3 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 4 1 0.00 -0.01 0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 5 1 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.09 0.28 0.49 6 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 7 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 8 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 9 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 11 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 12 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 13 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 14 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.05 0.04 0.06 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 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.8915 3197.8665 3198.5432 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3561 6.3321 IR Inten -- 2.0367 4.4203 40.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 3 1 0.14 -0.14 -0.22 -0.04 0.04 0.06 -0.18 0.18 0.27 4 1 -0.05 -0.17 0.29 0.01 0.03 -0.05 0.06 0.19 -0.34 5 1 0.05 -0.17 -0.29 0.01 -0.03 -0.06 -0.06 0.19 0.34 6 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.18 0.18 -0.27 7 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.46 -0.07 -0.07 0.60 -0.09 -0.04 0.38 -0.05 10 1 -0.07 -0.10 0.25 -0.08 -0.12 0.29 -0.06 -0.09 0.22 11 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 0.04 0.37 0.05 16 1 0.07 -0.11 -0.25 -0.08 0.13 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.34873 467.76627 735.39274 X 0.99964 -0.00111 -0.02693 Y 0.00111 1.00000 -0.00008 Z 0.02693 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18516 0.11778 Rotational constants (GHZ): 4.37674 3.85821 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.7 (Joules/Mol) 88.86919 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.82 354.81 391.90 560.72 607.34 (Kelvin) 728.00 905.93 986.32 1049.64 1175.20 1260.92 1318.25 1328.34 1350.31 1416.27 1428.03 1505.54 1566.13 1583.58 1584.28 1684.31 1738.49 1824.37 1947.67 1972.39 2004.31 2007.95 2135.30 2216.58 2431.13 2475.29 4524.46 4531.00 4533.11 4566.96 4567.56 4580.32 4585.66 4598.17 4601.01 4601.98 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.923 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207610D-51 -51.682752 -119.003935 Total V=0 0.287569D+14 13.458742 30.989900 Vib (Bot) 0.526863D-64 -64.278303 -148.006261 Vib (Bot) 1 0.137840D+01 0.139376 0.320924 Vib (Bot) 2 0.792705D+00 -0.100888 -0.232304 Vib (Bot) 3 0.708656D+00 -0.149564 -0.344385 Vib (Bot) 4 0.460761D+00 -0.336524 -0.774876 Vib (Bot) 5 0.415292D+00 -0.381646 -0.878773 Vib (Bot) 6 0.323085D+00 -0.490683 -1.129839 Vib (V=0) 0.729780D+01 0.863192 1.987574 Vib (V=0) 1 0.196628D+01 0.293646 0.676146 Vib (V=0) 2 0.143722D+01 0.157523 0.362711 Vib (V=0) 3 0.136729D+01 0.135861 0.312831 Vib (V=0) 4 0.117993D+01 0.071855 0.165452 Vib (V=0) 5 0.114998D+01 0.060688 0.139740 Vib (V=0) 6 0.109530D+01 0.039534 0.091030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129753 11.811692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052260 0.000001117 -0.000000585 2 6 -0.000019664 -0.000020644 -0.000006513 3 1 -0.000007911 -0.000004883 -0.000006926 4 1 -0.000011928 -0.000001846 0.000001411 5 1 -0.000009864 -0.000007442 -0.000000873 6 1 0.000001436 -0.000001280 -0.000002110 7 6 -0.000018369 0.000011133 -0.000004316 8 6 0.000003882 -0.000007445 -0.000009238 9 1 0.000013683 0.000005415 0.000008775 10 1 0.000002970 0.000006531 0.000007730 11 1 0.000004449 0.000000030 0.000003382 12 6 -0.000003951 0.000025421 -0.000011803 13 6 0.000002854 -0.000010883 0.000024780 14 1 -0.000001741 0.000000544 -0.000001701 15 1 -0.000010946 0.000005748 -0.000012204 16 1 0.000002838 -0.000001515 0.000010192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052260 RMS 0.000012134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021074 RMS 0.000006148 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 --- -0.08609 0.00169 0.00842 0.00970 0.01112 Eigenvalues --- 0.01389 0.01626 0.01815 0.02044 0.02226 Eigenvalues --- 0.02322 0.02654 0.02754 0.03102 0.03570 Eigenvalues --- 0.04150 0.04642 0.04931 0.05294 0.06205 Eigenvalues --- 0.06724 0.06794 0.07989 0.09542 0.10720 Eigenvalues --- 0.11565 0.11615 0.15010 0.28780 0.29943 Eigenvalues --- 0.33073 0.34667 0.35352 0.36015 0.36199 Eigenvalues --- 0.36295 0.36493 0.37131 0.46303 0.59245 Eigenvalues --- 0.59994 0.71883 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D47 D35 1 0.56049 0.51022 0.21831 0.20054 -0.17172 A26 D34 R1 R5 D1 1 0.16712 -0.15532 -0.14923 0.13701 0.13621 Angle between quadratic step and forces= 66.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042079 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00002 0.00000 0.00000 0.00000 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R4 4.00463 0.00000 0.00000 0.00020 0.00020 4.00483 R5 4.47609 0.00000 0.00000 0.00019 0.00019 4.47628 R6 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R7 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R8 4.00477 -0.00001 0.00000 0.00006 0.00006 4.00483 R9 4.47587 0.00001 0.00000 0.00041 0.00041 4.47628 R10 4.37582 0.00000 0.00000 0.00025 0.00025 4.37608 R11 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R12 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R13 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R16 2.61133 0.00002 0.00000 0.00001 0.00001 2.61134 R17 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R19 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A1 2.09431 0.00000 0.00000 -0.00008 -0.00008 2.09424 A2 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A3 1.91860 0.00002 0.00000 0.00024 0.00024 1.91884 A4 1.72165 0.00001 0.00000 -0.00004 -0.00004 1.72161 A5 2.01205 0.00000 0.00000 -0.00005 -0.00005 2.01199 A6 1.57407 0.00000 0.00000 -0.00020 -0.00020 1.57387 A7 1.58557 0.00000 0.00000 0.00021 0.00021 1.58578 A8 2.05687 0.00000 0.00000 0.00024 0.00024 2.05711 A9 2.09445 0.00000 0.00000 0.00010 0.00010 2.09455 A10 2.09424 0.00001 0.00000 0.00000 0.00000 2.09424 A11 1.91904 -0.00001 0.00000 -0.00020 -0.00020 1.91884 A12 1.72145 -0.00001 0.00000 0.00015 0.00015 1.72161 A13 2.01206 -0.00001 0.00000 -0.00007 -0.00007 2.01199 A14 1.58579 0.00001 0.00000 -0.00001 -0.00001 1.58578 A15 2.05725 0.00000 0.00000 -0.00014 -0.00014 2.05711 A16 1.57375 0.00000 0.00000 0.00012 0.00012 1.57387 A17 1.28726 0.00000 0.00000 -0.00015 -0.00015 1.28711 A18 1.73411 -0.00001 0.00000 -0.00031 -0.00031 1.73379 A19 1.77352 0.00001 0.00000 0.00040 0.00040 1.77392 A20 2.09441 0.00000 0.00000 -0.00003 -0.00002 2.09438 A21 2.11608 0.00000 0.00000 0.00007 0.00007 2.11615 A22 2.00271 0.00000 0.00000 -0.00007 -0.00007 2.00265 A23 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A24 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A25 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A26 1.40187 0.00000 0.00000 -0.00021 -0.00021 1.40167 A27 2.11497 0.00001 0.00000 0.00010 0.00010 2.11507 A28 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A29 2.08825 0.00000 0.00000 -0.00004 -0.00004 2.08820 A30 1.73379 -0.00001 0.00000 0.00000 0.00000 1.73379 A31 1.77430 -0.00001 0.00000 -0.00038 -0.00038 1.77392 A32 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A33 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A34 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 D1 2.69743 -0.00001 0.00000 -0.00064 -0.00064 2.69679 D2 0.00071 -0.00001 0.00000 -0.00071 -0.00071 0.00000 D3 -1.78489 -0.00001 0.00000 -0.00073 -0.00073 -1.78562 D4 -1.32866 0.00000 0.00000 -0.00062 -0.00062 -1.32929 D5 0.00032 0.00001 0.00000 -0.00032 -0.00032 0.00000 D6 -2.69640 0.00001 0.00000 -0.00039 -0.00039 -2.69679 D7 1.80119 0.00001 0.00000 -0.00042 -0.00041 1.80077 D8 2.25741 0.00001 0.00000 -0.00031 -0.00031 2.25710 D9 -1.80001 0.00000 0.00000 -0.00076 -0.00076 -1.80077 D10 1.78645 0.00000 0.00000 -0.00083 -0.00083 1.78562 D11 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D12 0.45708 0.00000 0.00000 -0.00074 -0.00074 0.45633 D13 -2.25649 0.00000 0.00000 -0.00062 -0.00062 -2.25710 D14 1.32997 0.00000 0.00000 -0.00068 -0.00068 1.32929 D15 -0.45563 0.00000 0.00000 -0.00071 -0.00071 -0.45633 D16 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D17 0.90405 0.00000 0.00000 0.00070 0.00070 0.90475 D18 3.05866 0.00000 0.00000 0.00069 0.00069 3.05936 D19 3.03694 0.00000 0.00000 0.00059 0.00059 3.03753 D20 -1.09163 0.00000 0.00000 0.00058 0.00058 -1.09105 D21 -1.23409 0.00000 0.00000 0.00053 0.00053 -1.23356 D22 0.92052 0.00000 0.00000 0.00053 0.00053 0.92105 D23 -0.90542 0.00001 0.00000 0.00068 0.00068 -0.90475 D24 -3.06020 0.00001 0.00000 0.00084 0.00084 -3.05936 D25 1.23282 0.00001 0.00000 0.00074 0.00074 1.23356 D26 -0.92195 0.00001 0.00000 0.00090 0.00090 -0.92105 D27 -3.03820 0.00000 0.00000 0.00067 0.00067 -3.03753 D28 1.09022 0.00000 0.00000 0.00083 0.00083 1.09105 D29 -0.84792 0.00000 0.00000 -0.00051 -0.00051 -0.84843 D30 1.91923 0.00001 0.00000 0.00017 0.00017 1.91940 D31 -1.04323 0.00001 0.00000 0.00015 0.00015 -1.04308 D32 0.01133 0.00000 0.00000 -0.00010 -0.00010 0.01123 D33 -2.95113 0.00000 0.00000 -0.00012 -0.00012 -2.95126 D34 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D35 0.60421 0.00000 0.00000 -0.00002 -0.00002 0.60419 D36 -2.14238 0.00001 0.00000 0.00020 0.00020 -2.14219 D37 1.39267 0.00001 0.00000 0.00028 0.00028 1.39295 D38 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D39 2.96501 0.00000 0.00000 -0.00034 -0.00034 2.96467 D40 -2.96428 0.00000 0.00000 -0.00038 -0.00038 -2.96467 D41 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D42 1.04281 0.00001 0.00000 0.00027 0.00027 1.04308 D43 2.95146 -0.00001 0.00000 -0.00020 -0.00020 2.95126 D44 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D45 -1.91965 0.00001 0.00000 0.00025 0.00025 -1.91940 D46 -0.01100 -0.00001 0.00000 -0.00023 -0.00023 -0.01123 D47 2.71650 0.00000 0.00000 0.00001 0.00001 2.71651 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-4.669262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3686 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(2,13) 2.1192 -DE/DX = 0.0 ! ! R9 R(2,16) 2.3685 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3156 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R14 R(8,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(8,12) 1.3975 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9954 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0085 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9277 -DE/DX = 0.0 ! ! A4 A(2,1,10) 98.6432 -DE/DX = 0.0 ! ! A5 A(3,1,4) 115.2817 -DE/DX = 0.0 ! ! A6 A(3,1,7) 90.1875 -DE/DX = 0.0 ! ! A7 A(4,1,7) 90.8464 -DE/DX = 0.0 ! ! A8 A(4,1,10) 117.8498 -DE/DX = 0.0 ! ! A9 A(1,2,5) 120.0033 -DE/DX = 0.0 ! ! A10 A(1,2,6) 119.991 -DE/DX = 0.0 ! ! A11 A(1,2,13) 109.9528 -DE/DX = 0.0 ! ! A12 A(1,2,16) 98.6319 -DE/DX = 0.0 ! ! A13 A(5,2,6) 115.2825 -DE/DX = 0.0 ! ! A14 A(5,2,13) 90.8589 -DE/DX = 0.0 ! ! A15 A(5,2,16) 117.8717 -DE/DX = 0.0 ! ! A16 A(6,2,13) 90.1693 -DE/DX = 0.0 ! ! A17 A(6,2,16) 73.7546 -DE/DX = 0.0 ! ! A18 A(1,7,8) 99.357 -DE/DX = 0.0 ! ! A19 A(1,7,9) 101.615 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.0006 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.2426 -DE/DX = 0.0 ! ! A22 A(9,7,10) 114.7471 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.6456 -DE/DX = 0.0 ! ! A24 A(7,8,12) 121.1828 -DE/DX = 0.0 ! ! A25 A(11,8,12) 118.3939 -DE/DX = 0.0 ! ! A26 A(3,10,7) 80.3214 -DE/DX = 0.0 ! ! A27 A(8,12,13) 121.1789 -DE/DX = 0.0 ! ! A28 A(8,12,14) 118.3957 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.6476 -DE/DX = 0.0 ! ! A30 A(2,13,12) 99.3388 -DE/DX = 0.0 ! ! A31 A(2,13,15) 101.6601 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.0009 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.2445 -DE/DX = 0.0 ! ! A34 A(15,13,16) 114.7387 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5515 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0405 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -102.2667 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -76.1268 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 0.0186 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -154.4925 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 103.2004 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 129.3402 -DE/DX = 0.0 ! ! D9 D(7,1,2,5) -103.1332 -DE/DX = 0.0 ! ! D10 D(7,1,2,6) 102.3558 -DE/DX = 0.0 ! ! D11 D(7,1,2,13) 0.0486 -DE/DX = 0.0 ! ! D12 D(7,1,2,16) 26.1885 -DE/DX = 0.0 ! ! D13 D(10,1,2,5) -129.2872 -DE/DX = 0.0 ! ! D14 D(10,1,2,6) 76.2018 -DE/DX = 0.0 ! ! D15 D(10,1,2,13) -26.1054 -DE/DX = 0.0 ! ! D16 D(10,1,2,16) 0.0345 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) 51.7982 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 175.2486 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 174.0038 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -62.5458 -DE/DX = 0.0 ! ! D21 D(4,1,7,8) -70.7083 -DE/DX = 0.0 ! ! D22 D(4,1,7,9) 52.7421 -DE/DX = 0.0 ! ! D23 D(1,2,13,12) -51.877 -DE/DX = 0.0 ! ! D24 D(1,2,13,15) -175.3363 -DE/DX = 0.0 ! ! D25 D(5,2,13,12) 70.6356 -DE/DX = 0.0 ! ! D26 D(5,2,13,15) -52.8237 -DE/DX = 0.0 ! ! D27 D(6,2,13,12) -174.0759 -DE/DX = 0.0 ! ! D28 D(6,2,13,15) 62.4648 -DE/DX = 0.0 ! ! D29 D(7,3,10,1) -48.5823 -DE/DX = 0.0 ! ! D30 D(1,7,8,11) 109.9638 -DE/DX = 0.0 ! ! D31 D(1,7,8,12) -59.7729 -DE/DX = 0.0 ! ! D32 D(9,7,8,11) 0.6492 -DE/DX = 0.0 ! ! D33 D(9,7,8,12) -169.0875 -DE/DX = 0.0 ! ! D34 D(10,7,8,11) -155.6444 -DE/DX = 0.0 ! ! D35 D(10,7,8,12) 34.6189 -DE/DX = 0.0 ! ! D36 D(8,7,10,3) -122.7496 -DE/DX = 0.0 ! ! D37 D(9,7,10,3) 79.7944 -DE/DX = 0.0 ! ! D38 D(7,8,12,13) 0.0208 -DE/DX = 0.0 ! ! D39 D(7,8,12,14) 169.8823 -DE/DX = 0.0 ! ! D40 D(11,8,12,13) -169.8408 -DE/DX = 0.0 ! ! D41 D(11,8,12,14) 0.0207 -DE/DX = 0.0 ! ! D42 D(8,12,13,2) 59.7488 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) 169.1061 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) -34.6196 -DE/DX = 0.0 ! ! D45 D(14,12,13,2) -109.9877 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) -0.6304 -DE/DX = 0.0 ! ! 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A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:32:35 2015.