Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10096. 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 11-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.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 2.57685 -0.44164 -0.32987 H 2.74275 -1.14814 -1.11614 C 3.32172 0.67347 -0.21706 H 4.13586 0.94219 -0.85727 C 1.38855 -0.60141 0.76534 H 0.83708 -1.50644 0.61802 C 2.79347 1.48347 0.926 H 3.43577 2.31365 1.13371 C 1.17522 2.05567 0.27491 C 0.41382 0.85958 0.29314 H 1.28459 2.35003 -0.74797 H 0.85405 2.89864 0.85038 H -0.10457 0.73625 -0.63473 H -0.26332 1.03677 1.10245 H 1.76137 -0.51911 1.76491 H 2.66052 0.87418 1.79548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3457 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.6239 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4972 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.8187 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.8358 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.418 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.5272 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.9622 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 115.469 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 125.3869 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 108.4808 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 126.1125 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.5616 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 97.9345 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 111.5616 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 111.5616 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 111.9166 calculate D2E/DX2 analytically ! ! A12 A(10,5,15) 111.5616 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 102.056 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 110.8645 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8645 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 111.0171 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 110.8645 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 101.8794 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.5536 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 108.6269 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4114 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.7655 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1525 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 113.1521 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 113.0924 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 106.011 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.2564 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 102.1136 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 111.6163 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.6687 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 176.7902 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.3874 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.9285 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 2.2743 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -114.7293 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 128.2671 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.9567 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 62.9531 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -54.0505 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 172.4406 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -69.4501 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) 48.6592 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -9.1146 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 108.9947 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) -132.8961 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,9) -53.7208 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,13) 72.555 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,14) -164.83 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) -170.7244 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,13) -44.4486 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,14) 78.1664 calculate D2E/DX2 analytically ! ! D23 D(15,5,10,9) 63.2828 calculate D2E/DX2 analytically ! ! D24 D(15,5,10,13) -170.4414 calculate D2E/DX2 analytically ! ! D25 D(15,5,10,14) -47.8264 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 71.7266 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -41.802 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) -160.9537 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -170.1641 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 76.3073 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -42.8444 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) -46.3827 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) -159.9113 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,12) 80.937 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,5) -5.3418 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,13) -133.1123 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,14) 108.1483 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,5) 109.7712 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) -17.9993 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) -136.7387 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,5) -125.0978 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) 107.1317 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -11.6077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 2.576848 -0.441635 -0.329867 2 1 0 2.742751 -1.148144 -1.116137 3 6 0 3.321720 0.673471 -0.217062 4 1 0 4.135864 0.942188 -0.857265 5 6 0 1.388547 -0.601410 0.765341 6 1 0 0.837080 -1.506441 0.618017 7 6 0 2.793473 1.483466 0.925999 8 1 0 3.435769 2.313654 1.133709 9 6 0 1.175216 2.055673 0.274914 10 6 0 0.413820 0.859583 0.293144 11 1 0 1.284589 2.350035 -0.747968 12 1 0 0.854051 2.898639 0.850380 13 1 0 -0.104572 0.736250 -0.634734 14 1 0 -0.263322 1.036771 1.102454 15 1 0 1.761366 -0.519110 1.764907 16 1 0 2.660525 0.874181 1.795480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.345742 2.112303 0.000000 4 H 2.150267 2.525325 1.070000 0.000000 5 C 1.623904 2.381753 2.515471 3.544474 0.000000 6 H 2.249242 2.601394 3.409224 4.365114 1.070000 7 C 2.308709 3.331405 1.497239 2.296743 2.519194 8 H 3.235957 4.186422 2.127860 2.516949 3.581119 9 C 2.926923 3.828398 2.600000 3.359631 2.710372 10 C 2.600000 3.382449 2.958180 3.896650 1.818671 11 H 3.104539 3.807760 2.691213 3.181784 3.318424 12 H 3.939345 4.879634 3.490013 4.184979 3.541647 13 H 2.944550 3.448179 3.452227 4.251262 2.445189 14 H 3.507676 4.328103 3.837399 4.816875 2.350735 15 H 2.249242 3.107928 2.790189 3.827456 1.070000 16 H 2.501094 3.545994 2.127860 3.036167 2.203743 6 7 8 9 10 6 H 0.000000 7 C 3.586345 0.000000 8 H 4.648897 1.070000 0.000000 9 C 3.594538 1.835780 2.431909 0.000000 10 C 2.425440 2.540174 3.457318 1.417986 0.000000 11 H 4.115651 2.414506 2.858252 1.070000 2.015837 12 H 4.411236 2.402039 2.662283 1.070000 2.159181 13 H 2.736011 3.375335 4.260236 2.050901 1.070000 14 H 2.813092 3.094296 3.913398 1.947402 1.070000 15 H 1.773269 2.404022 3.350610 3.032022 2.425440 16 H 3.221603 1.070000 1.763810 2.431909 2.702759 11 12 13 14 15 11 H 0.000000 12 H 1.743860 0.000000 13 H 2.132344 2.792928 0.000000 14 H 2.746772 2.186005 1.770124 0.000000 15 H 3.843676 3.652477 3.288759 2.637986 0.000000 16 H 3.246609 2.873150 3.683847 3.009252 1.658518 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 -1.264008 0.642001 -0.397075 2 1 0 -1.905421 1.177949 -1.065093 3 6 0 -1.311916 -0.699390 -0.300127 4 1 0 -1.983699 -1.335859 -0.837262 5 6 0 -0.136799 1.368512 0.518703 6 1 0 -0.153126 2.430999 0.393187 7 6 0 -0.246089 -1.144754 0.652442 8 1 0 -0.332799 -2.190981 0.859301 9 6 0 1.286491 -0.790198 -0.293908 10 6 0 1.332089 0.626535 -0.255507 11 1 0 1.151417 -1.078623 -1.315410 12 1 0 2.088273 -1.359125 0.128428 13 1 0 1.535025 1.017223 -1.230740 14 1 0 2.143643 0.806895 0.418103 15 1 0 -0.224064 1.086458 1.547163 16 1 0 -0.277856 -0.571167 1.555154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7835538 3.9888521 2.7470751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4964686524 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) = 0.121272210679 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0056 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=1.47D-02 Max=8.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=1.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=3.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.25D-07 Max=5.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=7.17D-08 Max=4.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=8.48D-09 Max=4.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -- -1.38825 -1.18287 -1.05120 -0.93022 -0.80229 Alpha occ. eigenvalues -- -0.69336 -0.61236 -0.59446 -0.52354 -0.51506 Alpha occ. eigenvalues -- -0.47998 -0.46066 -0.45451 -0.44160 -0.41566 Alpha occ. eigenvalues -- -0.37887 -0.35095 Alpha virt. eigenvalues -- 0.04798 0.08421 0.12461 0.13900 0.15480 Alpha virt. eigenvalues -- 0.16336 0.16425 0.17532 0.18227 0.18704 Alpha virt. eigenvalues -- 0.18747 0.18958 0.19525 0.19794 0.20222 Alpha virt. eigenvalues -- 0.20985 0.22361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185725 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186929 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859825 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116365 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912837 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142374 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.923937 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163091 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.923062 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908361 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.909949 0.000000 0.000000 0.000000 14 H 0.000000 0.933561 0.000000 0.000000 15 H 0.000000 0.000000 0.901065 0.000000 16 H 0.000000 0.000000 0.000000 0.900609 Mulliken charges: 1 1 C -0.185725 2 H 0.124571 3 C -0.186929 4 H 0.140175 5 C -0.116365 6 H 0.087163 7 C -0.142374 8 H 0.076063 9 C -0.163091 10 C -0.156879 11 H 0.076938 12 H 0.091639 13 H 0.090051 14 H 0.066439 15 H 0.098935 16 H 0.099391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061155 3 C -0.046755 5 C 0.069733 7 C 0.033080 9 C 0.005486 10 C -0.000389 APT charges: 1 1 C -0.185725 2 H 0.124571 3 C -0.186929 4 H 0.140175 5 C -0.116365 6 H 0.087163 7 C -0.142374 8 H 0.076063 9 C -0.163091 10 C -0.156879 11 H 0.076938 12 H 0.091639 13 H 0.090051 14 H 0.066439 15 H 0.098935 16 H 0.099391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061155 3 C -0.046755 5 C 0.069733 7 C 0.033080 9 C 0.005486 10 C -0.000389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2654 Y= 0.0900 Z= 0.0937 Tot= 0.2955 N-N= 1.444964686524D+02 E-N=-2.446726053193D+02 KE=-2.152609009114D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.253 -0.735 42.131 -0.625 -0.258 27.319 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 -0.042938797 -0.005082075 0.049744214 2 1 -0.006421782 -0.016630606 -0.006224137 3 6 -0.041752917 -0.011294783 0.035082160 4 1 0.010694038 0.008570607 -0.005687038 5 6 0.016879476 0.068752200 -0.117498287 6 1 -0.016606690 -0.013750057 -0.007519724 7 6 -0.027494056 0.045403839 -0.072931567 8 1 0.007792533 0.027825998 0.005243944 9 6 0.118110630 -0.008537108 0.026006916 10 6 0.015826628 -0.091194537 0.048393055 11 1 0.019424818 0.016798870 -0.028615801 12 1 -0.005050759 0.016849127 0.021567145 13 1 -0.011225228 -0.022275170 -0.024159471 14 1 -0.031124554 -0.016294286 0.027643560 15 1 -0.000572696 -0.000018230 0.021475269 16 1 -0.005540644 0.000876211 0.027479763 ------------------------------------------------------------------- Cartesian Forces: Max 0.118110630 RMS 0.037824675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097544777 RMS 0.022004626 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00607 -0.00074 0.00198 0.01058 0.01466 Eigenvalues --- 0.01820 0.02036 0.02701 0.03446 0.03665 Eigenvalues --- 0.04114 0.04208 0.04655 0.05264 0.05611 Eigenvalues --- 0.05813 0.05891 0.06715 0.07262 0.08062 Eigenvalues --- 0.08329 0.08855 0.09642 0.09996 0.12203 Eigenvalues --- 0.15473 0.17014 0.19694 0.31601 0.37907 Eigenvalues --- 0.38938 0.39520 0.39589 0.39794 0.40513 Eigenvalues --- 0.41260 0.42180 0.42686 0.43126 0.44871 Eigenvalues --- 0.60763 0.83456 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D16 D37 1 -0.68805 -0.38187 0.18360 0.16831 0.15847 R3 D10 D13 D7 D42 1 0.14511 -0.13923 0.13766 -0.13139 -0.11342 RFO step: Lambda0=6.985344679D-02 Lambda=-1.17121843D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.04392360 RMS(Int)= 0.00158845 Iteration 2 RMS(Cart)= 0.00140267 RMS(Int)= 0.00076376 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00076376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01456 0.00000 0.01307 0.01307 2.03507 R2 2.54308 0.02566 0.00000 0.00856 0.00882 2.55190 R3 3.06873 -0.06643 0.00000 -0.13926 -0.13961 2.92912 R4 2.02201 0.01369 0.00000 0.00936 0.00936 2.03136 R5 2.82937 -0.01348 0.00000 -0.01582 -0.01524 2.81414 R6 2.02201 0.02122 0.00000 0.00881 0.00881 2.03082 R7 3.43679 -0.07908 0.00000 0.19161 0.19125 3.62804 R8 2.02201 0.01986 0.00000 0.01000 0.01000 2.03200 R9 2.02201 0.02729 0.00000 0.01548 0.01548 2.03749 R10 3.46912 -0.08151 0.00000 -0.07694 -0.07677 3.39235 R11 2.02201 0.02252 0.00000 0.01417 0.01417 2.03617 R12 2.67961 0.09754 0.00000 0.02107 0.02087 2.70047 R13 2.02201 0.03396 0.00000 0.01754 0.01754 2.03955 R14 2.02201 0.02639 0.00000 0.01453 0.01453 2.03654 R15 2.02201 0.02896 0.00000 0.00785 0.00785 2.02986 R16 2.02201 0.03791 0.00000 0.00894 0.00894 2.03095 A1 2.12105 0.00613 0.00000 -0.00919 -0.00934 2.11171 A2 2.14609 -0.01809 0.00000 -0.00998 -0.01012 2.13597 A3 2.01531 0.01174 0.00000 0.01913 0.01941 2.03472 A4 2.18841 -0.00736 0.00000 -0.00922 -0.00992 2.17849 A5 1.89335 0.02566 0.00000 0.02456 0.02557 1.91892 A6 2.20108 -0.01843 0.00000 -0.01603 -0.01670 2.18437 A7 1.94712 0.00283 0.00000 0.03773 0.03717 1.98429 A8 1.70928 0.00324 0.00000 -0.00589 -0.00625 1.70303 A9 1.94712 0.00073 0.00000 0.03266 0.03177 1.97888 A10 1.94712 -0.00343 0.00000 -0.04286 -0.04266 1.90446 A11 1.95331 0.00152 0.00000 0.03132 0.02764 1.98095 A12 1.94712 -0.00485 0.00000 -0.05883 -0.05904 1.88808 A13 1.93495 0.02365 0.00000 0.01839 0.01788 1.95283 A14 1.78121 -0.02107 0.00000 -0.00557 -0.00510 1.77611 A15 1.93495 0.00133 0.00000 0.02401 0.02388 1.95883 A16 1.93495 0.00323 0.00000 -0.00601 -0.00598 1.92897 A17 1.93761 -0.00454 0.00000 0.00421 0.00352 1.94113 A18 1.93495 -0.00333 0.00000 -0.03581 -0.03609 1.89886 A19 1.77813 0.01867 0.00000 0.01698 0.01606 1.79419 A20 1.91207 -0.00613 0.00000 -0.00840 -0.00851 1.90356 A21 1.89590 -0.01684 0.00000 -0.03294 -0.03241 1.86349 A22 1.87468 -0.00750 0.00000 0.00686 0.00735 1.88203 A23 2.09030 0.00645 0.00000 0.00070 0.00075 2.09106 A24 1.90507 0.00476 0.00000 0.01510 0.01466 1.91973 A25 1.97488 -0.00661 0.00000 -0.02479 -0.02604 1.94884 A26 1.97384 -0.01727 0.00000 -0.05248 -0.05169 1.92214 A27 1.85024 -0.00086 0.00000 -0.03954 -0.03889 1.81135 A28 1.92434 0.00798 0.00000 0.03331 0.03183 1.95616 A29 1.78222 0.02206 0.00000 0.05375 0.05300 1.83522 A30 1.94807 -0.00177 0.00000 0.03948 0.03617 1.98424 D1 -0.02912 0.00227 0.00000 -0.01129 -0.01124 -0.04037 D2 3.08557 -0.00297 0.00000 -0.03867 -0.03888 3.04670 D3 -3.13090 0.00855 0.00000 -0.00998 -0.00968 -3.14058 D4 -0.01621 0.00331 0.00000 -0.03736 -0.03731 -0.05352 D5 0.03969 -0.00267 0.00000 -0.05777 -0.05872 -0.01903 D6 -2.00240 -0.00147 0.00000 -0.01967 -0.01994 -2.02235 D7 2.23868 0.00210 0.00000 0.03833 0.03940 2.27808 D8 3.14084 -0.00843 0.00000 -0.05907 -0.06028 3.08056 D9 1.09874 -0.00722 0.00000 -0.02097 -0.02150 1.07724 D10 -0.94336 -0.00366 0.00000 0.03703 0.03785 -0.90551 D11 3.00966 0.01142 0.00000 -0.00779 -0.00743 3.00223 D12 -1.21213 0.01421 0.00000 -0.00960 -0.00921 -1.22134 D13 0.84926 -0.00056 0.00000 -0.04345 -0.04346 0.80581 D14 -0.15908 0.00636 0.00000 -0.03528 -0.03504 -0.19412 D15 1.90232 0.00915 0.00000 -0.03709 -0.03682 1.86549 D16 -2.31947 -0.00562 0.00000 -0.07094 -0.07107 -2.39054 D17 -0.93760 0.01476 0.00000 0.06446 0.06411 -0.87349 D18 1.26632 0.00560 0.00000 0.04513 0.04523 1.31156 D19 -2.87683 -0.00779 0.00000 0.03495 0.03520 -2.84163 D20 -2.97970 0.01111 0.00000 0.04006 0.04032 -2.93939 D21 -0.77577 0.00195 0.00000 0.02074 0.02144 -0.75434 D22 1.36426 -0.01144 0.00000 0.01055 0.01140 1.37567 D23 1.10449 0.01552 0.00000 0.07740 0.07651 1.18101 D24 -2.97476 0.00637 0.00000 0.05807 0.05763 -2.91713 D25 -0.83473 -0.00703 0.00000 0.04788 0.04760 -0.78713 D26 1.25186 -0.02481 0.00000 0.01787 0.01835 1.27022 D27 -0.72958 -0.02293 0.00000 0.00522 0.00569 -0.72389 D28 -2.80917 -0.01510 0.00000 0.01144 0.01160 -2.79757 D29 -2.96992 -0.00746 0.00000 0.03347 0.03362 -2.93630 D30 1.33181 -0.00558 0.00000 0.02082 0.02096 1.35277 D31 -0.74778 0.00225 0.00000 0.02704 0.02687 -0.72091 D32 -0.80953 -0.01337 0.00000 0.00904 0.00928 -0.80025 D33 -2.79098 -0.01149 0.00000 -0.00361 -0.00338 -2.79436 D34 1.41262 -0.00365 0.00000 0.00261 0.00253 1.41515 D35 -0.09323 -0.01633 0.00000 -0.07627 -0.07598 -0.16921 D36 -2.32325 0.00564 0.00000 -0.01322 -0.01201 -2.33526 D37 1.88754 -0.00777 0.00000 -0.10270 -0.10361 1.78393 D38 1.91587 -0.01770 0.00000 -0.07548 -0.07536 1.84051 D39 -0.31415 0.00427 0.00000 -0.01243 -0.01139 -0.32554 D40 -2.38654 -0.00914 0.00000 -0.10191 -0.10299 -2.48953 D41 -2.18337 -0.01290 0.00000 -0.04756 -0.04724 -2.23061 D42 1.86980 0.00907 0.00000 0.01548 0.01672 1.88653 D43 -0.20259 -0.00434 0.00000 -0.07400 -0.07487 -0.27746 Item Value Threshold Converged? Maximum Force 0.097545 0.000450 NO RMS Force 0.022005 0.000300 NO Maximum Displacement 0.145454 0.001800 NO RMS Displacement 0.043983 0.001200 NO Predicted change in Energy=-1.632111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561735 -0.455359 -0.309918 2 1 0 2.731517 -1.146645 -1.118030 3 6 0 3.296461 0.671630 -0.192968 4 1 0 4.104454 0.948068 -0.845847 5 6 0 1.438848 -0.663148 0.738189 6 1 0 0.845824 -1.542884 0.567044 7 6 0 2.772838 1.505806 0.923999 8 1 0 3.416748 2.344334 1.135532 9 6 0 1.204742 2.069265 0.256042 10 6 0 0.397860 0.890865 0.305382 11 1 0 1.338553 2.335008 -0.781420 12 1 0 0.918733 2.938598 0.825138 13 1 0 -0.140829 0.731732 -0.610205 14 1 0 -0.236907 1.020791 1.162841 15 1 0 1.779595 -0.566583 1.753479 16 1 0 2.583554 0.925693 1.812052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076915 0.000000 3 C 1.350409 2.116844 0.000000 4 H 2.153325 2.519298 1.074952 0.000000 5 C 1.550026 2.313073 2.469699 3.494373 0.000000 6 H 2.212719 2.559749 3.389294 4.338176 1.074664 7 C 2.326647 3.347699 1.489176 2.283994 2.553120 8 H 3.264760 4.211297 2.139467 2.519595 3.621453 9 C 2.921552 3.815913 2.555441 3.298419 2.784484 10 C 2.621692 3.409326 2.949289 3.881680 1.919878 11 H 3.082959 3.765045 2.635623 3.094829 3.362768 12 H 3.937862 4.873530 3.439371 4.111353 3.640145 13 H 2.967020 3.469374 3.463042 4.257318 2.501846 14 H 3.490048 4.325701 3.800634 4.784092 2.413325 15 H 2.209462 3.080290 2.760925 3.802056 1.075290 16 H 2.531905 3.591916 2.143103 3.062363 2.233373 6 7 8 9 10 6 H 0.000000 7 C 3.624267 0.000000 8 H 4.695029 1.078191 0.000000 9 C 3.643235 1.795153 2.396276 0.000000 10 C 2.488427 2.530091 3.451871 1.429028 0.000000 11 H 4.135116 2.377647 2.827312 1.079283 2.037546 12 H 4.489500 2.345287 2.586421 1.077688 2.175929 13 H 2.744682 3.382665 4.278369 2.085651 1.074155 14 H 2.845999 3.057916 3.886092 1.999984 1.074731 15 H 1.797977 2.443228 3.396405 3.085525 2.475950 16 H 3.265521 1.077496 1.778886 2.372772 2.654906 11 12 13 14 15 11 H 0.000000 12 H 1.766805 0.000000 13 H 2.188236 2.837805 0.000000 14 H 2.826552 2.264405 1.799022 0.000000 15 H 3.878074 3.726820 3.310688 2.633418 0.000000 16 H 3.203482 2.792385 3.650646 2.895776 1.696074 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 -1.347554 0.427521 -0.391430 2 1 0 -2.064864 0.826156 -1.088784 3 6 0 -1.142222 -0.903293 -0.289556 4 1 0 -1.678861 -1.651377 -0.844453 5 6 0 -0.462537 1.336067 0.499563 6 1 0 -0.622619 2.386490 0.338663 7 6 0 -0.015040 -1.173293 0.645435 8 1 0 0.087864 -2.225346 0.857782 9 6 0 1.392803 -0.581018 -0.297839 10 6 0 1.237373 0.838398 -0.241089 11 1 0 1.280416 -0.884913 -1.327339 12 1 0 2.268820 -1.041500 0.128731 13 1 0 1.370392 1.297924 -1.202832 14 1 0 1.945007 1.169154 0.497085 15 1 0 -0.471506 1.055011 1.537434 16 1 0 -0.091580 -0.597888 1.553206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7372935 4.0228311 2.7324466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3834026917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996018 0.001305 0.003463 -0.089072 Ang= 10.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105155328617 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0049 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 -0.027590825 -0.004798135 0.037238840 2 1 -0.004439270 -0.013294841 -0.005035690 3 6 -0.033310151 -0.011838151 0.028404659 4 1 0.008260304 0.007188659 -0.004220052 5 6 0.004217717 0.064901402 -0.092871126 6 1 -0.014232069 -0.010271041 -0.005326084 7 6 -0.030474304 0.041374511 -0.065694952 8 1 0.006176805 0.021467753 0.003643263 9 6 0.102883037 -0.016369352 0.024817909 10 6 0.016641172 -0.072797291 0.040316847 11 1 0.015841371 0.013418509 -0.021770613 12 1 -0.006033529 0.012920026 0.016109373 13 1 -0.009103779 -0.018331646 -0.017763831 14 1 -0.023109598 -0.014419608 0.021659185 15 1 -0.001761111 -0.001162120 0.017865591 16 1 -0.003965773 0.002011326 0.022626682 ------------------------------------------------------------------- Cartesian Forces: Max 0.102883037 RMS 0.031651274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074880430 RMS 0.017936128 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.01240 -0.00038 0.00198 0.01059 0.01466 Eigenvalues --- 0.01831 0.02043 0.02699 0.03443 0.03728 Eigenvalues --- 0.04109 0.04210 0.04662 0.05319 0.05609 Eigenvalues --- 0.05836 0.05902 0.06724 0.07259 0.08076 Eigenvalues --- 0.08360 0.08834 0.09702 0.09995 0.12175 Eigenvalues --- 0.15552 0.17448 0.20174 0.31507 0.37913 Eigenvalues --- 0.38938 0.39519 0.39588 0.39793 0.40508 Eigenvalues --- 0.41258 0.42167 0.42687 0.43126 0.44864 Eigenvalues --- 0.60720 0.83402 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D37 D16 1 -0.72139 -0.25497 0.19784 0.18570 0.15835 D10 D13 D7 D15 D5 1 -0.12990 0.12664 -0.11761 0.11255 0.10968 RFO step: Lambda0=6.065446960D-02 Lambda=-9.23730393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.04686443 RMS(Int)= 0.00159370 Iteration 2 RMS(Cart)= 0.00141037 RMS(Int)= 0.00083471 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00083471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03507 0.01161 0.00000 0.01153 0.01153 2.04660 R2 2.55190 0.01861 0.00000 0.00427 0.00434 2.55624 R3 2.92912 -0.04689 0.00000 -0.08601 -0.08636 2.84276 R4 2.03136 0.01062 0.00000 0.00869 0.00869 2.04005 R5 2.81414 -0.00986 0.00000 -0.00820 -0.00779 2.80635 R6 2.03082 0.01711 0.00000 0.00694 0.00694 2.03776 R7 3.62804 -0.07150 0.00000 0.18809 0.18802 3.81607 R8 2.03200 0.01621 0.00000 0.00873 0.00873 2.04074 R9 2.03749 0.02110 0.00000 0.01637 0.01637 2.05385 R10 3.39235 -0.07488 0.00000 -0.14813 -0.14816 3.24419 R11 2.03617 0.01826 0.00000 0.01635 0.01635 2.05252 R12 2.70047 0.07384 0.00000 0.02074 0.02075 2.72122 R13 2.03955 0.02619 0.00000 0.01796 0.01796 2.05751 R14 2.03654 0.02053 0.00000 0.01624 0.01624 2.05278 R15 2.02986 0.02242 0.00000 0.00661 0.00661 2.03647 R16 2.03095 0.02919 0.00000 0.00730 0.00730 2.03824 A1 2.11171 0.00481 0.00000 -0.00237 -0.00268 2.10903 A2 2.13597 -0.01396 0.00000 -0.01132 -0.01163 2.12435 A3 2.03472 0.00895 0.00000 0.01358 0.01417 2.04889 A4 2.17849 -0.00532 0.00000 -0.00745 -0.00825 2.17024 A5 1.91892 0.01977 0.00000 0.02437 0.02540 1.94432 A6 2.18437 -0.01469 0.00000 -0.01843 -0.01910 2.16528 A7 1.98429 0.00213 0.00000 0.03260 0.03163 2.01593 A8 1.70303 0.00430 0.00000 -0.00859 -0.00915 1.69389 A9 1.97888 0.00071 0.00000 0.02664 0.02560 2.00448 A10 1.90446 -0.00263 0.00000 -0.03778 -0.03727 1.86718 A11 1.98095 0.00031 0.00000 0.03055 0.02720 2.00815 A12 1.88808 -0.00509 0.00000 -0.06121 -0.06128 1.82680 A13 1.95283 0.01805 0.00000 0.00927 0.00874 1.96157 A14 1.77611 -0.01467 0.00000 0.01052 0.01082 1.78693 A15 1.95883 -0.00033 0.00000 0.01453 0.01496 1.97379 A16 1.92897 0.00310 0.00000 -0.00172 -0.00142 1.92756 A17 1.94113 -0.00417 0.00000 -0.00498 -0.00523 1.93590 A18 1.89886 -0.00310 0.00000 -0.02789 -0.02859 1.87027 A19 1.79419 0.01646 0.00000 0.02365 0.02218 1.81637 A20 1.90356 -0.00541 0.00000 -0.00544 -0.00539 1.89817 A21 1.86349 -0.01268 0.00000 -0.01867 -0.01790 1.84559 A22 1.88203 -0.00569 0.00000 0.00642 0.00715 1.88918 A23 2.09106 0.00346 0.00000 -0.01294 -0.01284 2.07822 A24 1.91973 0.00349 0.00000 0.00720 0.00688 1.92661 A25 1.94884 -0.00569 0.00000 -0.03096 -0.03186 1.91698 A26 1.92214 -0.01380 0.00000 -0.05133 -0.05052 1.87163 A27 1.81135 0.00026 0.00000 -0.04100 -0.04006 1.77129 A28 1.95616 0.00537 0.00000 0.03276 0.03087 1.98703 A29 1.83522 0.01758 0.00000 0.05377 0.05226 1.88747 A30 1.98424 -0.00305 0.00000 0.03526 0.03161 2.01586 D1 -0.04037 0.00196 0.00000 -0.01293 -0.01266 -0.05302 D2 3.04670 -0.00317 0.00000 -0.04281 -0.04297 3.00372 D3 -3.14058 0.00778 0.00000 -0.00978 -0.00898 3.13363 D4 -0.05352 0.00265 0.00000 -0.03966 -0.03929 -0.09281 D5 -0.01903 -0.00205 0.00000 -0.06955 -0.07035 -0.08938 D6 -2.02235 -0.00213 0.00000 -0.03294 -0.03313 -2.05548 D7 2.27808 0.00116 0.00000 0.03246 0.03353 2.31162 D8 3.08056 -0.00747 0.00000 -0.07251 -0.07383 3.00674 D9 1.07724 -0.00754 0.00000 -0.03590 -0.03661 1.04064 D10 -0.90551 -0.00426 0.00000 0.02950 0.03006 -0.87546 D11 3.00223 0.00961 0.00000 -0.02080 -0.02036 2.98186 D12 -1.22134 0.01304 0.00000 -0.01269 -0.01176 -1.23310 D13 0.80581 0.00111 0.00000 -0.03299 -0.03252 0.77329 D14 -0.19412 0.00482 0.00000 -0.05037 -0.05017 -0.24429 D15 1.86549 0.00825 0.00000 -0.04226 -0.04156 1.82393 D16 -2.39054 -0.00368 0.00000 -0.06256 -0.06232 -2.45286 D17 -0.87349 0.01200 0.00000 0.07099 0.07015 -0.80334 D18 1.31156 0.00456 0.00000 0.05279 0.05262 1.36417 D19 -2.84163 -0.00606 0.00000 0.04390 0.04380 -2.79782 D20 -2.93939 0.00852 0.00000 0.05155 0.05153 -2.88786 D21 -0.75434 0.00108 0.00000 0.03335 0.03400 -0.72034 D22 1.37567 -0.00955 0.00000 0.02446 0.02518 1.40085 D23 1.18101 0.01303 0.00000 0.07677 0.07582 1.25682 D24 -2.91713 0.00559 0.00000 0.05857 0.05828 -2.85885 D25 -0.78713 -0.00503 0.00000 0.04969 0.04947 -0.73766 D26 1.27022 -0.01975 0.00000 0.02982 0.03046 1.30068 D27 -0.72389 -0.01904 0.00000 0.01336 0.01379 -0.71010 D28 -2.79757 -0.01319 0.00000 0.01820 0.01833 -2.77924 D29 -2.93630 -0.00546 0.00000 0.04549 0.04590 -2.89040 D30 1.35277 -0.00475 0.00000 0.02904 0.02923 1.38201 D31 -0.72091 0.00110 0.00000 0.03387 0.03378 -0.68713 D32 -0.80025 -0.01071 0.00000 0.01981 0.02033 -0.77992 D33 -2.79436 -0.01000 0.00000 0.00335 0.00366 -2.79070 D34 1.41515 -0.00415 0.00000 0.00818 0.00820 1.42335 D35 -0.16921 -0.01349 0.00000 -0.07655 -0.07633 -0.24554 D36 -2.33526 0.00495 0.00000 -0.01019 -0.00914 -2.34440 D37 1.78393 -0.00632 0.00000 -0.10951 -0.11070 1.67323 D38 1.84051 -0.01425 0.00000 -0.06916 -0.06893 1.77158 D39 -0.32554 0.00419 0.00000 -0.00280 -0.00174 -0.32728 D40 -2.48953 -0.00708 0.00000 -0.10212 -0.10331 -2.59284 D41 -2.23061 -0.01186 0.00000 -0.06354 -0.06306 -2.29367 D42 1.88653 0.00657 0.00000 0.00282 0.00413 1.89066 D43 -0.27746 -0.00469 0.00000 -0.09649 -0.09743 -0.37490 Item Value Threshold Converged? Maximum Force 0.074880 0.000450 NO RMS Force 0.017936 0.000300 NO Maximum Displacement 0.166620 0.001800 NO RMS Displacement 0.047000 0.001200 NO Predicted change in Energy=-1.300553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560910 -0.471661 -0.298349 2 1 0 2.740723 -1.150952 -1.122456 3 6 0 3.272786 0.671869 -0.174327 4 1 0 4.077314 0.962910 -0.832700 5 6 0 1.478384 -0.726364 0.714694 6 1 0 0.846077 -1.576657 0.514705 7 6 0 2.733198 1.531196 0.910012 8 1 0 3.381705 2.374887 1.131078 9 6 0 1.247557 2.075375 0.243702 10 6 0 0.383911 0.926248 0.328841 11 1 0 1.400658 2.309443 -0.808551 12 1 0 0.987601 2.973224 0.797150 13 1 0 -0.176771 0.734936 -0.571363 14 1 0 -0.201141 1.011880 1.230916 15 1 0 1.785431 -0.616786 1.744221 16 1 0 2.495382 0.977622 1.813738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083015 0.000000 3 C 1.352705 2.122432 0.000000 4 H 2.154764 2.517707 1.079549 0.000000 5 C 1.504325 2.269119 2.442395 3.464464 0.000000 6 H 2.196070 2.539923 3.379282 4.325020 1.078335 7 C 2.345476 3.365250 1.485055 2.273025 2.590228 8 H 3.289347 4.233298 2.148538 2.516739 3.662480 9 C 2.916523 3.808559 2.499226 3.225483 2.850413 10 C 2.662112 3.460576 2.943380 3.871917 2.019376 11 H 3.056310 3.724063 2.566857 2.996368 3.397416 12 H 3.942417 4.875157 3.385568 4.030396 3.732910 13 H 3.004215 3.517392 3.472904 4.268197 2.555167 14 H 3.488334 4.344051 3.762777 4.750378 2.471595 15 H 2.189640 3.068510 2.748396 3.793243 1.079912 16 H 2.562348 3.634867 2.156442 3.083238 2.268424 6 7 8 9 10 6 H 0.000000 7 C 3.657355 0.000000 8 H 4.735401 1.086851 0.000000 9 C 3.684015 1.716749 2.330607 0.000000 10 C 2.551995 2.494568 3.424749 1.440009 0.000000 11 H 4.142504 2.309716 2.773263 1.088789 2.059286 12 H 4.560835 2.267000 2.490231 1.086285 2.184917 13 H 2.751222 3.361015 4.272060 2.118919 1.077651 14 H 2.882733 2.997168 3.834650 2.050449 1.078592 15 H 1.820837 2.491584 3.445888 3.128673 2.519625 16 H 3.306363 1.086149 1.789955 2.286295 2.581834 11 12 13 14 15 11 H 0.000000 12 H 1.785915 0.000000 13 H 2.241341 2.870283 0.000000 14 H 2.899803 2.334123 1.823597 0.000000 15 H 3.902244 3.797584 3.322547 2.619638 0.000000 16 H 3.138242 2.699867 3.589987 2.759003 1.746711 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 -1.414911 0.158049 -0.379827 2 1 0 -2.196923 0.382150 -1.094780 3 6 0 -0.921772 -1.096032 -0.261903 4 1 0 -1.287210 -1.948625 -0.814139 5 6 0 -0.793926 1.229144 0.474646 6 1 0 -1.117795 2.236135 0.265157 7 6 0 0.260893 -1.131098 0.635574 8 1 0 0.573563 -2.145507 0.868933 9 6 0 1.458531 -0.335338 -0.302327 10 6 0 1.087649 1.054576 -0.237451 11 1 0 1.368981 -0.664071 -1.336434 12 1 0 2.412923 -0.646909 0.112490 13 1 0 1.116679 1.558189 -1.189745 14 1 0 1.659509 1.518372 0.550731 15 1 0 -0.713404 0.983372 1.523132 16 1 0 0.124886 -0.548914 1.542373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7562058 4.0225092 2.7144031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3638941170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994978 0.005634 -0.001122 -0.099927 Ang= 11.49 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) = 0.929161164953E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0043 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 -0.014976376 -0.004227921 0.025302265 2 1 -0.002679864 -0.010370548 -0.003665282 3 6 -0.024760774 -0.011949881 0.021802607 4 1 0.006247220 0.005871421 -0.002741847 5 6 -0.007391891 0.061220470 -0.069210511 6 1 -0.011407664 -0.007667973 -0.003617496 7 6 -0.029524410 0.036519333 -0.056041543 8 1 0.005560725 0.015688982 0.002597204 9 6 0.085497617 -0.020201417 0.022937339 10 6 0.017216618 -0.059735255 0.031498551 11 1 0.011129485 0.011029461 -0.016437428 12 1 -0.007621421 0.010304619 0.010940899 13 1 -0.007457837 -0.014342279 -0.012532744 14 1 -0.016912953 -0.011716536 0.016280852 15 1 -0.002123791 -0.002044023 0.014192147 16 1 -0.000794685 0.001621549 0.018694987 ------------------------------------------------------------------- Cartesian Forces: Max 0.085497617 RMS 0.025947697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063953037 RMS 0.014145264 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.01914 0.00119 0.00752 0.01155 0.01467 Eigenvalues --- 0.01862 0.02048 0.02705 0.03438 0.03764 Eigenvalues --- 0.04098 0.04268 0.04678 0.05341 0.05602 Eigenvalues --- 0.05845 0.05922 0.06683 0.07286 0.08172 Eigenvalues --- 0.08416 0.08903 0.09773 0.09990 0.12127 Eigenvalues --- 0.15454 0.17678 0.20777 0.31273 0.37904 Eigenvalues --- 0.38937 0.39519 0.39587 0.39792 0.40495 Eigenvalues --- 0.41257 0.42151 0.42691 0.43126 0.44868 Eigenvalues --- 0.60661 0.83289 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D37 D16 1 -0.66878 -0.32405 0.21743 0.19941 0.15155 D10 D7 D43 D13 D38 1 -0.13541 -0.12513 0.12407 0.11826 0.11154 RFO step: Lambda0=5.434715897D-02 Lambda=-6.26787786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.04924873 RMS(Int)= 0.00254521 Iteration 2 RMS(Cart)= 0.00222823 RMS(Int)= 0.00150977 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00150976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04660 0.00885 0.00000 0.01392 0.01392 2.06053 R2 2.55624 0.01288 0.00000 0.00414 0.00446 2.56070 R3 2.84276 -0.02955 0.00000 -0.07399 -0.07452 2.76824 R4 2.04005 0.00791 0.00000 0.01149 0.01149 2.05154 R5 2.80635 -0.00659 0.00000 -0.01813 -0.01730 2.78905 R6 2.03776 0.01341 0.00000 0.00982 0.00982 2.04757 R7 3.81607 -0.06395 0.00000 0.19641 0.19604 4.01211 R8 2.04074 0.01272 0.00000 0.01055 0.01055 2.05129 R9 2.05385 0.01603 0.00000 0.01684 0.01684 2.07069 R10 3.24419 -0.06164 0.00000 -0.03509 -0.03504 3.20914 R11 2.05252 0.01490 0.00000 0.02017 0.02017 2.07269 R12 2.72122 0.05480 0.00000 0.01561 0.01549 2.73671 R13 2.05751 0.01982 0.00000 0.01918 0.01918 2.07669 R14 2.05278 0.01592 0.00000 0.01842 0.01842 2.07120 R15 2.03647 0.01690 0.00000 0.00955 0.00955 2.04601 R16 2.03824 0.02186 0.00000 0.01039 0.01039 2.04863 A1 2.10903 0.00369 0.00000 0.00011 0.00000 2.10903 A2 2.12435 -0.01042 0.00000 -0.01789 -0.01799 2.10635 A3 2.04889 0.00652 0.00000 0.01720 0.01728 2.06618 A4 2.17024 -0.00326 0.00000 -0.01247 -0.01351 2.15673 A5 1.94432 0.01378 0.00000 0.03260 0.03347 1.97780 A6 2.16528 -0.01086 0.00000 -0.02373 -0.02455 2.14073 A7 2.01593 0.00118 0.00000 0.03387 0.03231 2.04824 A8 1.69389 0.00549 0.00000 0.00070 -0.00029 1.69360 A9 2.00448 0.00051 0.00000 0.04038 0.03826 2.04275 A10 1.86718 -0.00210 0.00000 -0.05468 -0.05388 1.81330 A11 2.00815 -0.00047 0.00000 0.03269 0.02565 2.03379 A12 1.82680 -0.00478 0.00000 -0.09140 -0.09128 1.73552 A13 1.96157 0.01293 0.00000 0.02309 0.02247 1.98404 A14 1.78693 -0.00945 0.00000 -0.00668 -0.00653 1.78041 A15 1.97379 -0.00191 0.00000 0.01901 0.01897 1.99276 A16 1.92756 0.00346 0.00000 -0.00760 -0.00700 1.92055 A17 1.93590 -0.00389 0.00000 0.00398 0.00323 1.93913 A18 1.87027 -0.00198 0.00000 -0.03671 -0.03736 1.83291 A19 1.81637 0.01322 0.00000 0.01468 0.01240 1.82877 A20 1.89817 -0.00392 0.00000 -0.01840 -0.01840 1.87977 A21 1.84559 -0.00793 0.00000 -0.02567 -0.02456 1.82102 A22 1.88918 -0.00424 0.00000 0.02335 0.02438 1.91355 A23 2.07822 0.00083 0.00000 -0.01401 -0.01387 2.06435 A24 1.92661 0.00204 0.00000 0.01622 0.01557 1.94217 A25 1.91698 -0.00401 0.00000 -0.02960 -0.03100 1.88598 A26 1.87163 -0.01052 0.00000 -0.07207 -0.07036 1.80126 A27 1.77129 0.00090 0.00000 -0.06371 -0.06219 1.70910 A28 1.98703 0.00304 0.00000 0.03826 0.03459 2.02162 A29 1.88747 0.01308 0.00000 0.06835 0.06559 1.95306 A30 2.01586 -0.00359 0.00000 0.03985 0.03256 2.04842 D1 -0.05302 0.00226 0.00000 0.00312 0.00336 -0.04966 D2 3.00372 -0.00242 0.00000 -0.04344 -0.04378 2.95995 D3 3.13363 0.00768 0.00000 0.01812 0.01909 -3.13046 D4 -0.09281 0.00300 0.00000 -0.02844 -0.02804 -0.12085 D5 -0.08938 -0.00094 0.00000 -0.07062 -0.07190 -0.16128 D6 -2.05548 -0.00203 0.00000 -0.01904 -0.01956 -2.07503 D7 2.31162 0.00032 0.00000 0.07290 0.07460 2.38622 D8 3.00674 -0.00603 0.00000 -0.08525 -0.08712 2.91962 D9 1.04064 -0.00712 0.00000 -0.03367 -0.03477 1.00586 D10 -0.87546 -0.00476 0.00000 0.05826 0.05939 -0.81607 D11 2.98186 0.00744 0.00000 -0.00022 0.00050 2.98237 D12 -1.23310 0.01209 0.00000 -0.00220 -0.00103 -1.23413 D13 0.77329 0.00353 0.00000 -0.04071 -0.04044 0.73285 D14 -0.24429 0.00321 0.00000 -0.04599 -0.04554 -0.28983 D15 1.82393 0.00786 0.00000 -0.04797 -0.04707 1.77686 D16 -2.45286 -0.00070 0.00000 -0.08648 -0.08649 -2.53935 D17 -0.80334 0.00907 0.00000 0.09621 0.09556 -0.70778 D18 1.36417 0.00353 0.00000 0.07833 0.07790 1.44207 D19 -2.79782 -0.00461 0.00000 0.06138 0.06195 -2.73587 D20 -2.88786 0.00614 0.00000 0.07612 0.07702 -2.81084 D21 -0.72034 0.00060 0.00000 0.05825 0.05935 -0.66099 D22 1.40085 -0.00754 0.00000 0.04130 0.04341 1.44426 D23 1.25682 0.01028 0.00000 0.11414 0.11241 1.36923 D24 -2.85885 0.00473 0.00000 0.09627 0.09475 -2.76410 D25 -0.73766 -0.00341 0.00000 0.07932 0.07881 -0.65885 D26 1.30068 -0.01533 0.00000 0.04502 0.04560 1.34629 D27 -0.71010 -0.01529 0.00000 0.01913 0.01984 -0.69025 D28 -2.77924 -0.01142 0.00000 0.02330 0.02349 -2.75575 D29 -2.89040 -0.00390 0.00000 0.06464 0.06486 -2.82554 D30 1.38201 -0.00386 0.00000 0.03875 0.03910 1.42111 D31 -0.68713 0.00001 0.00000 0.04293 0.04274 -0.64439 D32 -0.77992 -0.00783 0.00000 0.04231 0.04263 -0.73728 D33 -2.79070 -0.00780 0.00000 0.01642 0.01687 -2.77382 D34 1.42335 -0.00392 0.00000 0.02059 0.02052 1.44387 D35 -0.24554 -0.01026 0.00000 -0.09779 -0.09707 -0.34262 D36 -2.34440 0.00410 0.00000 -0.00965 -0.00772 -2.35212 D37 1.67323 -0.00456 0.00000 -0.15194 -0.15356 1.51967 D38 1.77158 -0.01016 0.00000 -0.10147 -0.10104 1.67054 D39 -0.32728 0.00420 0.00000 -0.01332 -0.01169 -0.33897 D40 -2.59284 -0.00446 0.00000 -0.15561 -0.15753 -2.75036 D41 -2.29367 -0.01059 0.00000 -0.06809 -0.06728 -2.36095 D42 1.89066 0.00377 0.00000 0.02005 0.02207 1.91273 D43 -0.37490 -0.00489 0.00000 -0.12223 -0.12377 -0.49867 Item Value Threshold Converged? Maximum Force 0.063953 0.000450 NO RMS Force 0.014145 0.000300 NO Maximum Displacement 0.164136 0.001800 NO RMS Displacement 0.049318 0.001200 NO Predicted change in Energy=-1.633022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570359 -0.484902 -0.287011 2 1 0 2.753193 -1.146497 -1.134241 3 6 0 3.264597 0.670136 -0.145155 4 1 0 4.056246 0.981451 -0.819664 5 6 0 1.514280 -0.786161 0.682446 6 1 0 0.833317 -1.593929 0.441954 7 6 0 2.725097 1.550283 0.909625 8 1 0 3.367891 2.407616 1.138731 9 6 0 1.269910 2.083171 0.215101 10 6 0 0.359594 0.966485 0.362210 11 1 0 1.457140 2.268987 -0.851707 12 1 0 1.040290 3.013787 0.746625 13 1 0 -0.228465 0.718840 -0.512493 14 1 0 -0.152076 0.985034 1.317773 15 1 0 1.755031 -0.651354 1.732286 16 1 0 2.427322 1.024222 1.824833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090383 0.000000 3 C 1.355066 2.130723 0.000000 4 H 2.154477 2.514969 1.085629 0.000000 5 C 1.464891 2.228250 2.422671 3.441276 0.000000 6 H 2.186012 2.523988 3.373694 4.314109 1.083530 7 C 2.365980 3.383903 1.475899 2.255209 2.641337 8 H 3.321966 4.263329 2.162838 2.518549 3.720790 9 C 2.922034 3.801527 2.470875 3.169888 2.917395 10 C 2.723141 3.526100 2.963829 3.881017 2.123116 11 H 3.023581 3.664029 2.514446 2.900711 3.419184 12 H 3.956051 4.876439 3.351941 3.959753 3.829934 13 H 3.055038 3.571602 3.512661 4.303727 2.594237 14 H 3.485355 4.358485 3.730010 4.720024 2.513467 15 H 2.184039 3.075463 2.747710 3.804484 1.085494 16 H 2.599577 3.684336 2.169621 3.106218 2.327269 6 7 8 9 10 6 H 0.000000 7 C 3.699138 0.000000 8 H 4.787685 1.095761 0.000000 9 C 3.709871 1.698205 2.315142 0.000000 10 C 2.605090 2.497216 3.424864 1.448207 0.000000 11 H 4.121266 2.286162 2.762613 1.098937 2.091581 12 H 4.622414 2.237630 2.436990 1.096034 2.191476 13 H 2.717950 3.381899 4.302590 2.153118 1.082703 14 H 2.896396 2.960442 3.800784 2.108041 1.084090 15 H 1.844712 2.542638 3.508692 3.164620 2.538062 16 H 3.362725 1.096821 1.808088 2.247712 2.533396 11 12 13 14 15 11 H 0.000000 12 H 1.811949 0.000000 13 H 2.315013 2.908934 0.000000 14 H 2.990779 2.421525 1.851099 0.000000 15 H 3.910774 3.862078 3.294043 2.546889 0.000000 16 H 3.107178 2.654196 3.550993 2.629056 1.807788 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 -1.435267 0.008324 -0.370043 2 1 0 -2.225878 0.132869 -1.110555 3 6 0 -0.790723 -1.175907 -0.234532 4 1 0 -1.041973 -2.064850 -0.804832 5 6 0 -0.992389 1.139814 0.448185 6 1 0 -1.366592 2.121802 0.184161 7 6 0 0.400317 -1.096857 0.633486 8 1 0 0.833977 -2.073594 0.875592 9 6 0 1.478778 -0.203248 -0.326872 10 6 0 1.024119 1.167226 -0.215565 11 1 0 1.365588 -0.546803 -1.364571 12 1 0 2.468752 -0.455757 0.069967 13 1 0 0.971728 1.723660 -1.142864 14 1 0 1.457140 1.668511 0.642606 15 1 0 -0.829493 0.950986 1.504644 16 1 0 0.257746 -0.492933 1.537900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7521834 3.9565342 2.6680510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9949565446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998581 0.001979 0.000362 -0.053213 Ang= 6.10 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) = 0.919548641661E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0043 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 -0.004769559 -0.004180027 0.013340234 2 1 -0.001115067 -0.006605862 -0.001865979 3 6 -0.015452485 -0.009388881 0.014723741 4 1 0.004361581 0.003890620 -0.000694867 5 6 -0.020424900 0.056795034 -0.044373828 6 1 -0.006791490 -0.005481053 -0.001671761 7 6 -0.030855828 0.029647025 -0.044636781 8 1 0.003369585 0.009091886 0.000842598 9 6 0.065909933 -0.021469329 0.022438373 10 6 0.022284855 -0.048472017 0.021061586 11 1 0.005912481 0.008098206 -0.009468645 12 1 -0.007236344 0.006213514 0.005393507 13 1 -0.005334956 -0.009335914 -0.006678069 14 1 -0.010849569 -0.007307824 0.009517184 15 1 -0.001729722 -0.003396717 0.009223168 16 1 0.002721484 0.001901339 0.012849538 ------------------------------------------------------------------- Cartesian Forces: Max 0.065909933 RMS 0.020443074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056697668 RMS 0.010460273 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01111 0.00113 0.00751 0.01155 0.01463 Eigenvalues --- 0.01845 0.02056 0.02693 0.03424 0.03767 Eigenvalues --- 0.04067 0.04262 0.04661 0.05348 0.05589 Eigenvalues --- 0.05842 0.05942 0.06594 0.07180 0.08032 Eigenvalues --- 0.08312 0.08743 0.09753 0.09944 0.12016 Eigenvalues --- 0.15169 0.17675 0.20784 0.30872 0.37878 Eigenvalues --- 0.38937 0.39516 0.39586 0.39789 0.40471 Eigenvalues --- 0.41255 0.42133 0.42688 0.43126 0.44865 Eigenvalues --- 0.60568 0.83112 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D37 D16 1 -0.66008 -0.34970 0.21358 0.18792 0.16163 D7 D10 D13 D42 A27 1 -0.16126 -0.16083 0.12730 -0.12461 0.12169 RFO step: Lambda0=5.505149676D-02 Lambda=-4.03616222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.04647751 RMS(Int)= 0.00281343 Iteration 2 RMS(Cart)= 0.00265435 RMS(Int)= 0.00172733 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00172733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00527 0.00000 0.00984 0.00984 2.07036 R2 2.56070 0.00804 0.00000 0.00530 0.00587 2.56658 R3 2.76824 -0.01365 0.00000 -0.02690 -0.02717 2.74107 R4 2.05154 0.00473 0.00000 0.00871 0.00871 2.06025 R5 2.78905 -0.00426 0.00000 -0.01892 -0.01813 2.77091 R6 2.04757 0.00873 0.00000 0.00391 0.00391 2.05148 R7 4.01211 -0.05670 0.00000 0.21134 0.21101 4.22312 R8 2.05129 0.00811 0.00000 0.00376 0.00376 2.05505 R9 2.07069 0.00927 0.00000 0.01008 0.01008 2.08076 R10 3.20914 -0.05121 0.00000 -0.01332 -0.01350 3.19564 R11 2.07269 0.00907 0.00000 0.01334 0.01334 2.08603 R12 2.73671 0.03267 0.00000 -0.00137 -0.00171 2.73501 R13 2.07669 0.01157 0.00000 0.01176 0.01176 2.08845 R14 2.07120 0.00941 0.00000 0.01218 0.01218 2.08338 R15 2.04601 0.01043 0.00000 0.00409 0.00409 2.05010 R16 2.04863 0.01338 0.00000 0.00477 0.00477 2.05340 A1 2.10903 0.00218 0.00000 -0.00431 -0.00448 2.10456 A2 2.10635 -0.00650 0.00000 -0.01575 -0.01595 2.09040 A3 2.06618 0.00408 0.00000 0.01864 0.01868 2.08486 A4 2.15673 -0.00147 0.00000 -0.01641 -0.01747 2.13927 A5 1.97780 0.00774 0.00000 0.02796 0.02862 2.00642 A6 2.14073 -0.00670 0.00000 -0.01780 -0.01860 2.12213 A7 2.04824 0.00018 0.00000 0.02378 0.02114 2.06938 A8 1.69360 0.00481 0.00000 -0.01555 -0.01636 1.67724 A9 2.04275 0.00048 0.00000 0.03874 0.03442 2.07716 A10 1.81330 0.00000 0.00000 -0.04626 -0.04540 1.76790 A11 2.03379 -0.00136 0.00000 0.03220 0.02515 2.05895 A12 1.73552 -0.00356 0.00000 -0.10031 -0.09925 1.63627 A13 1.98404 0.00787 0.00000 0.02165 0.02122 2.00526 A14 1.78041 -0.00496 0.00000 -0.00418 -0.00387 1.77654 A15 1.99276 -0.00285 0.00000 0.01231 0.01216 2.00492 A16 1.92055 0.00332 0.00000 -0.01423 -0.01384 1.90671 A17 1.93913 -0.00326 0.00000 0.00633 0.00570 1.94483 A18 1.83291 -0.00055 0.00000 -0.02915 -0.02972 1.80319 A19 1.82877 0.01040 0.00000 0.00502 0.00279 1.83156 A20 1.87977 -0.00254 0.00000 -0.01299 -0.01273 1.86704 A21 1.82102 -0.00411 0.00000 -0.03145 -0.03046 1.79056 A22 1.91355 -0.00333 0.00000 0.02151 0.02217 1.93572 A23 2.06435 -0.00088 0.00000 -0.00577 -0.00574 2.05861 A24 1.94217 0.00088 0.00000 0.01786 0.01713 1.95931 A25 1.88598 -0.00149 0.00000 -0.02078 -0.02163 1.86436 A26 1.80126 -0.00691 0.00000 -0.08334 -0.08125 1.72002 A27 1.70910 0.00159 0.00000 -0.07847 -0.07683 1.63227 A28 2.02162 0.00102 0.00000 0.04184 0.03724 2.05886 A29 1.95306 0.00758 0.00000 0.05880 0.05493 2.00799 A30 2.04842 -0.00348 0.00000 0.03336 0.02391 2.07233 D1 -0.04966 0.00204 0.00000 0.00333 0.00358 -0.04609 D2 2.95995 -0.00191 0.00000 -0.04958 -0.04941 2.91054 D3 -3.13046 0.00684 0.00000 0.03038 0.03113 -3.09934 D4 -0.12085 0.00289 0.00000 -0.02253 -0.02186 -0.14271 D5 -0.16128 0.00059 0.00000 -0.06648 -0.06756 -0.22884 D6 -2.07503 -0.00233 0.00000 -0.01067 -0.01092 -2.08595 D7 2.38622 -0.00104 0.00000 0.10357 0.10531 2.49153 D8 2.91962 -0.00389 0.00000 -0.09307 -0.09448 2.82514 D9 1.00586 -0.00681 0.00000 -0.03726 -0.03784 0.96803 D10 -0.81607 -0.00552 0.00000 0.07698 0.07839 -0.73768 D11 2.98237 0.00561 0.00000 0.00043 0.00087 2.98324 D12 -1.23413 0.01030 0.00000 -0.00873 -0.00793 -1.24205 D13 0.73285 0.00560 0.00000 -0.04019 -0.04004 0.69281 D14 -0.28983 0.00214 0.00000 -0.05186 -0.05150 -0.34132 D15 1.77686 0.00682 0.00000 -0.06102 -0.06029 1.71657 D16 -2.53935 0.00213 0.00000 -0.09248 -0.09241 -2.63175 D17 -0.70778 0.00562 0.00000 0.08923 0.08867 -0.61911 D18 1.44207 0.00231 0.00000 0.08233 0.08104 1.52311 D19 -2.73587 -0.00293 0.00000 0.06512 0.06598 -2.66990 D20 -2.81084 0.00369 0.00000 0.08275 0.08373 -2.72711 D21 -0.66099 0.00038 0.00000 0.07585 0.07609 -0.58489 D22 1.44426 -0.00486 0.00000 0.05863 0.06103 1.50529 D23 1.36923 0.00653 0.00000 0.10211 0.10123 1.47046 D24 -2.76410 0.00322 0.00000 0.09521 0.09359 -2.67051 D25 -0.65885 -0.00202 0.00000 0.07800 0.07853 -0.58032 D26 1.34629 -0.01074 0.00000 0.04993 0.05009 1.39637 D27 -0.69025 -0.01086 0.00000 0.02877 0.02921 -0.66104 D28 -2.75575 -0.00864 0.00000 0.03004 0.03008 -2.72567 D29 -2.82554 -0.00279 0.00000 0.06613 0.06613 -2.75940 D30 1.42111 -0.00291 0.00000 0.04498 0.04526 1.46637 D31 -0.64439 -0.00069 0.00000 0.04625 0.04613 -0.59826 D32 -0.73728 -0.00524 0.00000 0.04959 0.04970 -0.68759 D33 -2.77382 -0.00536 0.00000 0.02844 0.02882 -2.74500 D34 1.44387 -0.00314 0.00000 0.02971 0.02969 1.47356 D35 -0.34262 -0.00658 0.00000 -0.08223 -0.08157 -0.42419 D36 -2.35212 0.00254 0.00000 0.01223 0.01412 -2.33800 D37 1.51967 -0.00199 0.00000 -0.15786 -0.15931 1.36036 D38 1.67054 -0.00565 0.00000 -0.08474 -0.08454 1.58600 D39 -0.33897 0.00347 0.00000 0.00972 0.01116 -0.32782 D40 -2.75036 -0.00106 0.00000 -0.16038 -0.16228 -2.91264 D41 -2.36095 -0.00843 0.00000 -0.04298 -0.04228 -2.40323 D42 1.91273 0.00069 0.00000 0.05148 0.05342 1.96614 D43 -0.49867 -0.00384 0.00000 -0.11862 -0.12002 -0.61868 Item Value Threshold Converged? Maximum Force 0.056698 0.000450 NO RMS Force 0.010460 0.000300 NO Maximum Displacement 0.137445 0.001800 NO RMS Displacement 0.046700 0.001200 NO Predicted change in Energy= 8.595982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587906 -0.498362 -0.275871 2 1 0 2.771898 -1.133766 -1.149213 3 6 0 3.260906 0.670706 -0.117797 4 1 0 4.029960 1.004111 -0.814944 5 6 0 1.540551 -0.851072 0.663611 6 1 0 0.819939 -1.610585 0.376591 7 6 0 2.717358 1.563375 0.910671 8 1 0 3.347375 2.434610 1.148225 9 6 0 1.284071 2.092897 0.186116 10 6 0 0.340838 1.014896 0.393271 11 1 0 1.497509 2.228943 -0.889669 12 1 0 1.095127 3.050475 0.698761 13 1 0 -0.262656 0.697780 -0.450631 14 1 0 -0.087697 0.963804 1.390506 15 1 0 1.703564 -0.677745 1.724745 16 1 0 2.367077 1.057105 1.826940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095590 0.000000 3 C 1.358174 2.135197 0.000000 4 H 2.151172 2.502993 1.090237 0.000000 5 C 1.450512 2.209629 2.426114 3.438748 0.000000 6 H 2.188254 2.523010 3.377429 4.308204 1.085598 7 C 2.382309 3.394210 1.466304 2.239073 2.697307 8 H 3.347711 4.282838 2.172935 2.523150 3.780896 9 C 2.937352 3.795799 2.454152 3.118891 2.993449 10 C 2.790522 3.592500 2.984368 3.881948 2.234777 11 H 3.000650 3.605446 2.476582 2.814091 3.449786 12 H 3.971466 4.871801 3.319739 3.884863 3.927049 13 H 3.096288 3.612630 3.539350 4.318925 2.625268 14 H 3.474707 4.362024 3.684294 4.671266 2.544276 15 H 2.194699 3.099826 2.763800 3.832855 1.087483 16 H 2.624891 3.717698 2.174910 3.122105 2.382775 6 7 8 9 10 6 H 0.000000 7 C 3.736236 0.000000 8 H 4.831869 1.101093 0.000000 9 C 3.737309 1.691060 2.302096 0.000000 10 C 2.668888 2.493267 3.409518 1.447304 0.000000 11 H 4.099327 2.274255 2.759949 1.105160 2.111334 12 H 4.680278 2.210884 2.377799 1.102480 2.192228 13 H 2.680458 3.388639 4.313380 2.178110 1.084867 14 H 2.911924 2.908274 3.744555 2.146428 1.086614 15 H 1.862391 2.590968 3.566686 3.196844 2.548505 16 H 3.407890 1.103882 1.821856 2.222177 2.482506 11 12 13 14 15 11 H 0.000000 12 H 1.833013 0.000000 13 H 2.373898 2.949551 0.000000 14 H 3.051663 2.496354 1.868466 0.000000 15 H 3.914901 3.914392 3.238881 2.452552 0.000000 16 H 3.083718 2.619956 3.497419 2.495014 1.860214 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 -1.446699 -0.110343 -0.362561 2 1 0 -2.223199 -0.067843 -1.134285 3 6 0 -0.689595 -1.226835 -0.204842 4 1 0 -0.843901 -2.129101 -0.797060 5 6 0 -1.148626 1.070675 0.425052 6 1 0 -1.542851 2.027156 0.096034 7 6 0 0.497519 -1.055370 0.638607 8 1 0 1.023023 -1.988541 0.894425 9 6 0 1.490630 -0.109617 -0.350819 10 6 0 0.989972 1.240045 -0.201000 11 1 0 1.350933 -0.469430 -1.386385 12 1 0 2.498394 -0.332887 0.036509 13 1 0 0.848811 1.832835 -1.098558 14 1 0 1.288179 1.742314 0.715257 15 1 0 -0.905366 0.954470 1.478590 16 1 0 0.346777 -0.420306 1.528847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7495279 3.8621609 2.6164678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5888383235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999256 0.004469 0.000984 -0.038301 Ang= 4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100679109929 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0047 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 -0.007118435 -0.006820286 0.012655228 2 1 -0.000258969 -0.004320119 -0.000118060 3 6 -0.010100514 -0.008086009 0.009559669 4 1 0.003654449 0.002403304 0.001039792 5 6 -0.018666641 0.057943221 -0.036241272 6 1 -0.003176141 -0.005214932 -0.000286869 7 6 -0.030214488 0.023981104 -0.035766652 8 1 0.002685558 0.004685500 -0.000069232 9 6 0.051608706 -0.020738155 0.022511799 10 6 0.024102139 -0.043517967 0.012935091 11 1 0.001930949 0.006955485 -0.005361404 12 1 -0.007378931 0.004018113 0.001587036 13 1 -0.004165424 -0.005311988 -0.003560875 14 1 -0.008298765 -0.003103838 0.005429476 15 1 -0.000402737 -0.004605155 0.006038541 16 1 0.005799244 0.001731721 0.009647730 ------------------------------------------------------------------- Cartesian Forces: Max 0.057943221 RMS 0.017770687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049848027 RMS 0.008280091 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01210 0.00225 0.00984 0.01199 0.01474 Eigenvalues --- 0.01900 0.02052 0.02680 0.03404 0.03709 Eigenvalues --- 0.04030 0.04276 0.04607 0.05291 0.05571 Eigenvalues --- 0.05812 0.05891 0.06467 0.06929 0.07838 Eigenvalues --- 0.08294 0.08780 0.09717 0.09863 0.11912 Eigenvalues --- 0.14721 0.17591 0.20540 0.30239 0.37836 Eigenvalues --- 0.38936 0.39512 0.39584 0.39786 0.40437 Eigenvalues --- 0.41255 0.42107 0.42682 0.43123 0.44851 Eigenvalues --- 0.60440 0.82793 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D7 D10 1 0.63177 0.42206 -0.20423 0.19539 0.19415 D42 D37 D16 R3 D13 1 0.17378 -0.16606 -0.15240 -0.12871 -0.12253 RFO step: Lambda0=4.912606516D-02 Lambda=-2.48920350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03412084 RMS(Int)= 0.00235196 Iteration 2 RMS(Cart)= 0.00185308 RMS(Int)= 0.00152374 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00152373 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07036 0.00256 0.00000 0.00881 0.00881 2.07917 R2 2.56658 0.00440 0.00000 0.01166 0.01235 2.57893 R3 2.74107 -0.01559 0.00000 -0.10394 -0.10435 2.63672 R4 2.06025 0.00265 0.00000 0.00569 0.00569 2.06594 R5 2.77091 -0.00313 0.00000 -0.02040 -0.01932 2.75159 R6 2.05148 0.00583 0.00000 0.00587 0.00587 2.05735 R7 4.22312 -0.04985 0.00000 0.17795 0.17743 4.40055 R8 2.05505 0.00510 0.00000 0.00452 0.00452 2.05957 R9 2.08076 0.00523 0.00000 0.00286 0.00286 2.08362 R10 3.19564 -0.04086 0.00000 0.08751 0.08737 3.28301 R11 2.08603 0.00537 0.00000 0.00663 0.00663 2.09267 R12 2.73501 0.01881 0.00000 -0.01660 -0.01694 2.71807 R13 2.08845 0.00645 0.00000 0.00385 0.00385 2.09230 R14 2.08338 0.00549 0.00000 0.00524 0.00524 2.08863 R15 2.05010 0.00664 0.00000 0.00206 0.00206 2.05216 R16 2.05340 0.00840 0.00000 0.00177 0.00177 2.05517 A1 2.10456 0.00142 0.00000 -0.02131 -0.02114 2.08342 A2 2.09040 -0.00449 0.00000 -0.00593 -0.00584 2.08456 A3 2.08486 0.00281 0.00000 0.02534 0.02483 2.10969 A4 2.13927 -0.00011 0.00000 -0.01859 -0.01945 2.11981 A5 2.00642 0.00347 0.00000 0.02216 0.02300 2.02942 A6 2.12213 -0.00375 0.00000 -0.01089 -0.01165 2.11047 A7 2.06938 -0.00102 0.00000 0.02552 0.02368 2.09305 A8 1.67724 0.00616 0.00000 -0.00198 -0.00235 1.67489 A9 2.07716 0.00051 0.00000 0.04891 0.04460 2.12177 A10 1.76790 0.00091 0.00000 -0.03756 -0.03682 1.73109 A11 2.05895 -0.00143 0.00000 -0.01181 -0.01886 2.04008 A12 1.63627 -0.00238 0.00000 -0.11027 -0.10859 1.52768 A13 2.00526 0.00466 0.00000 0.02252 0.02194 2.02720 A14 1.77654 -0.00235 0.00000 -0.01345 -0.01312 1.76342 A15 2.00492 -0.00360 0.00000 0.00926 0.00894 2.01386 A16 1.90671 0.00340 0.00000 -0.02043 -0.02026 1.88645 A17 1.94483 -0.00295 0.00000 0.01164 0.01104 1.95586 A18 1.80319 0.00112 0.00000 -0.02022 -0.02041 1.78277 A19 1.83156 0.00778 0.00000 0.00035 -0.00054 1.83102 A20 1.86704 -0.00089 0.00000 -0.01854 -0.01876 1.84828 A21 1.79056 -0.00137 0.00000 -0.03684 -0.03607 1.75449 A22 1.93572 -0.00311 0.00000 0.02379 0.02398 1.95970 A23 2.05861 -0.00136 0.00000 0.00399 0.00356 2.06216 A24 1.95931 -0.00009 0.00000 0.01675 0.01577 1.97508 A25 1.86436 -0.00138 0.00000 -0.02059 -0.02123 1.84313 A26 1.72002 -0.00399 0.00000 -0.08030 -0.07819 1.64182 A27 1.63227 0.00327 0.00000 -0.06432 -0.06308 1.56919 A28 2.05886 0.00037 0.00000 0.03243 0.02767 2.08654 A29 2.00799 0.00379 0.00000 0.04425 0.04107 2.04906 A30 2.07233 -0.00303 0.00000 0.01532 0.00789 2.08022 D1 -0.04609 0.00191 0.00000 0.00714 0.00731 -0.03878 D2 2.91054 -0.00082 0.00000 -0.03733 -0.03689 2.87365 D3 -3.09934 0.00559 0.00000 0.03219 0.03228 -3.06705 D4 -0.14271 0.00286 0.00000 -0.01227 -0.01191 -0.15462 D5 -0.22884 0.00243 0.00000 -0.02746 -0.02801 -0.25685 D6 -2.08595 -0.00205 0.00000 0.01076 0.01049 -2.07546 D7 2.49153 -0.00293 0.00000 0.13064 0.13208 2.62360 D8 2.82514 -0.00092 0.00000 -0.05312 -0.05379 2.77135 D9 0.96803 -0.00540 0.00000 -0.01490 -0.01528 0.95274 D10 -0.73768 -0.00627 0.00000 0.10499 0.10630 -0.63138 D11 2.98324 0.00352 0.00000 0.02740 0.02768 3.01091 D12 -1.24205 0.00836 0.00000 0.00512 0.00523 -1.23683 D13 0.69281 0.00688 0.00000 -0.02262 -0.02273 0.67008 D14 -0.34132 0.00123 0.00000 -0.01753 -0.01720 -0.35853 D15 1.71657 0.00607 0.00000 -0.03981 -0.03965 1.67692 D16 -2.63175 0.00459 0.00000 -0.06755 -0.06761 -2.69936 D17 -0.61911 0.00283 0.00000 0.06268 0.06265 -0.55646 D18 1.52311 0.00091 0.00000 0.05435 0.05363 1.57673 D19 -2.66990 -0.00213 0.00000 0.04403 0.04495 -2.62495 D20 -2.72711 0.00186 0.00000 0.04565 0.04719 -2.67992 D21 -0.58489 -0.00006 0.00000 0.03732 0.03817 -0.54673 D22 1.50529 -0.00310 0.00000 0.02699 0.02949 1.53478 D23 1.47046 0.00381 0.00000 0.09435 0.09348 1.56394 D24 -2.67051 0.00189 0.00000 0.08603 0.08445 -2.58605 D25 -0.58032 -0.00115 0.00000 0.07570 0.07577 -0.50455 D26 1.39637 -0.00832 0.00000 0.01987 0.01995 1.41632 D27 -0.66104 -0.00814 0.00000 0.00109 0.00154 -0.65950 D28 -2.72567 -0.00702 0.00000 0.00718 0.00730 -2.71837 D29 -2.75940 -0.00263 0.00000 0.02917 0.02910 -2.73030 D30 1.46637 -0.00244 0.00000 0.01038 0.01069 1.47706 D31 -0.59826 -0.00132 0.00000 0.01647 0.01645 -0.58181 D32 -0.68759 -0.00389 0.00000 0.02252 0.02244 -0.66514 D33 -2.74500 -0.00370 0.00000 0.00374 0.00403 -2.74097 D34 1.47356 -0.00258 0.00000 0.00983 0.00979 1.48335 D35 -0.42419 -0.00462 0.00000 -0.05655 -0.05551 -0.47970 D36 -2.33800 0.00107 0.00000 0.04045 0.04203 -2.29598 D37 1.36036 0.00004 0.00000 -0.12533 -0.12587 1.23449 D38 1.58600 -0.00287 0.00000 -0.06679 -0.06645 1.51955 D39 -0.32782 0.00281 0.00000 0.03021 0.03109 -0.29673 D40 -2.91264 0.00178 0.00000 -0.13556 -0.13681 -3.04945 D41 -2.40323 -0.00759 0.00000 -0.01297 -0.01219 -2.41542 D42 1.96614 -0.00191 0.00000 0.08404 0.08535 2.05149 D43 -0.61868 -0.00294 0.00000 -0.08174 -0.08255 -0.70123 Item Value Threshold Converged? Maximum Force 0.049848 0.000450 NO RMS Force 0.008280 0.000300 NO Maximum Displacement 0.117382 0.001800 NO RMS Displacement 0.034359 0.001200 NO Predicted change in Energy= 1.167310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587168 -0.513558 -0.252021 2 1 0 2.769686 -1.117760 -1.153232 3 6 0 3.260763 0.661715 -0.086375 4 1 0 4.005110 0.999866 -0.812177 5 6 0 1.577459 -0.891171 0.633834 6 1 0 0.828633 -1.618829 0.325539 7 6 0 2.736184 1.568353 0.925058 8 1 0 3.351012 2.456126 1.147726 9 6 0 1.270306 2.104976 0.162541 10 6 0 0.318728 1.055143 0.409879 11 1 0 1.509090 2.210221 -0.913464 12 1 0 1.121161 3.074588 0.671649 13 1 0 -0.276820 0.667688 -0.411405 14 1 0 -0.042383 0.936769 1.428872 15 1 0 1.641448 -0.670985 1.699317 16 1 0 2.356180 1.084027 1.845571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100251 0.000000 3 C 1.364711 2.132105 0.000000 4 H 2.148205 2.475263 1.093246 0.000000 5 C 1.395293 2.160174 2.400764 3.400067 0.000000 6 H 2.155839 2.491087 3.359436 4.271061 1.088703 7 C 2.396263 3.396412 1.456081 2.225160 2.734358 8 H 3.370723 4.290106 2.179693 2.527797 3.822822 9 C 2.960187 3.790174 2.471210 3.106524 3.048500 10 C 2.836327 3.629326 3.009422 3.884055 2.328668 11 H 3.003120 3.566797 2.479981 2.775849 3.466617 12 H 3.984612 4.860412 3.312771 3.850113 3.992102 13 H 3.102124 3.608231 3.552489 4.313454 2.638356 14 H 3.441423 4.335444 3.644503 4.626930 2.568529 15 H 2.174141 3.099929 2.754445 3.832263 1.089876 16 H 2.646796 3.743217 2.174634 3.128846 2.444610 6 7 8 9 10 6 H 0.000000 7 C 3.762486 0.000000 8 H 4.862473 1.102604 0.000000 9 C 3.753447 1.737295 2.328783 0.000000 10 C 2.723461 2.524458 3.420806 1.438341 0.000000 11 H 4.081638 2.301721 2.775185 1.107195 2.121886 12 H 4.715244 2.222894 2.362494 1.105253 2.188740 13 H 2.644480 3.416947 4.334808 2.188335 1.085959 14 H 2.916693 2.893642 3.728621 2.165977 1.087548 15 H 1.856433 2.610088 3.606340 3.194587 2.528192 16 H 3.456780 1.107393 1.832849 2.248121 2.492640 11 12 13 14 15 11 H 0.000000 12 H 1.846674 0.000000 13 H 2.412663 2.986725 0.000000 14 H 3.084686 2.549018 1.874563 0.000000 15 H 3.891721 3.918689 3.150706 2.343779 0.000000 16 H 3.098088 2.620247 3.492845 2.438940 1.900605 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 -1.450700 -0.123171 -0.352461 2 1 0 -2.198732 -0.100107 -1.158978 3 6 0 -0.666060 -1.229127 -0.198717 4 1 0 -0.788059 -2.108381 -0.836851 5 6 0 -1.227194 1.024765 0.408544 6 1 0 -1.601014 1.986985 0.062618 7 6 0 0.514087 -1.070797 0.639351 8 1 0 1.075625 -1.992000 0.866937 9 6 0 1.508919 -0.068964 -0.372991 10 6 0 1.015050 1.266820 -0.171495 11 1 0 1.344424 -0.425686 -1.408159 12 1 0 2.511754 -0.318822 0.018769 13 1 0 0.804713 1.895495 -1.031630 14 1 0 1.211858 1.733358 0.790986 15 1 0 -0.903335 0.966427 1.447554 16 1 0 0.378157 -0.434418 1.535377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7585042 3.7698537 2.5713721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2858605387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.005619 0.002481 -0.009868 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113104265200 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013390934 -0.002181841 -0.010127182 2 1 0.000601686 -0.002840408 -0.000629089 3 6 -0.005307098 0.003547431 0.009502158 4 1 0.003550903 0.001555286 0.002124736 5 6 -0.041273809 0.039172707 -0.006719685 6 1 -0.001462525 -0.006303596 0.000502955 7 6 -0.027378640 0.014802126 -0.032895895 8 1 0.001448530 0.002460261 -0.001042000 9 6 0.039704206 -0.021447517 0.022618431 10 6 0.025718813 -0.031268461 0.006299453 11 1 0.000227792 0.006051874 -0.002717883 12 1 -0.005315148 0.001934789 0.000404300 13 1 -0.002825798 -0.003686594 -0.002257814 14 1 -0.007269760 -0.000349587 0.003567531 15 1 0.000541485 -0.004024559 0.005149819 16 1 0.005648428 0.002578090 0.006220166 ------------------------------------------------------------------- Cartesian Forces: Max 0.041273809 RMS 0.014682148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039192895 RMS 0.006828721 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02886 0.00235 0.00973 0.01184 0.01460 Eigenvalues --- 0.01815 0.02071 0.02620 0.03376 0.03804 Eigenvalues --- 0.04001 0.04273 0.04547 0.05321 0.05556 Eigenvalues --- 0.05760 0.05856 0.06315 0.06728 0.07627 Eigenvalues --- 0.08167 0.08625 0.09718 0.09874 0.11926 Eigenvalues --- 0.14321 0.18131 0.22090 0.29887 0.37797 Eigenvalues --- 0.38934 0.39509 0.39582 0.39783 0.40407 Eigenvalues --- 0.41255 0.42089 0.42703 0.43125 0.44860 Eigenvalues --- 0.60396 0.82614 Eigenvectors required to have negative eigenvalues: R7 D7 D40 D10 R10 1 0.61258 0.24163 -0.23152 0.22467 0.22426 D37 D42 D16 A27 A26 1 -0.20517 0.19612 -0.15357 -0.13804 -0.13775 RFO step: Lambda0=2.629922082D-02 Lambda=-3.03797207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.05300338 RMS(Int)= 0.00239288 Iteration 2 RMS(Cart)= 0.00203537 RMS(Int)= 0.00150623 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00150623 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07917 0.00217 0.00000 0.00206 0.00206 2.08124 R2 2.57893 0.00832 0.00000 0.00749 0.00746 2.58639 R3 2.63672 0.01812 0.00000 0.12153 0.12150 2.75822 R4 2.06594 0.00149 0.00000 0.00539 0.00539 2.07133 R5 2.75159 -0.00667 0.00000 -0.02923 -0.02927 2.72232 R6 2.05735 0.00508 0.00000 0.00063 0.00063 2.05798 R7 4.40055 -0.03919 0.00000 0.11822 0.11842 4.51897 R8 2.05957 0.00425 0.00000 0.00046 0.00046 2.06003 R9 2.08362 0.00258 0.00000 0.00819 0.00819 2.09181 R10 3.28301 -0.03656 0.00000 -0.15268 -0.15290 3.13011 R11 2.09267 0.00210 0.00000 0.00777 0.00777 2.10044 R12 2.71807 0.00892 0.00000 -0.01380 -0.01377 2.70430 R13 2.09230 0.00327 0.00000 0.00677 0.00677 2.09907 R14 2.08863 0.00260 0.00000 0.01033 0.01033 2.09896 R15 2.05216 0.00457 0.00000 0.00233 0.00233 2.05449 R16 2.05517 0.00579 0.00000 0.00386 0.00386 2.05903 A1 2.08342 0.00092 0.00000 0.00411 0.00389 2.08731 A2 2.08456 -0.00157 0.00000 -0.01647 -0.01678 2.06779 A3 2.10969 0.00035 0.00000 0.00857 0.00841 2.11810 A4 2.11981 0.00014 0.00000 -0.01668 -0.01724 2.10257 A5 2.02942 0.00226 0.00000 0.01598 0.01545 2.04487 A6 2.11047 -0.00280 0.00000 -0.01050 -0.01070 2.09977 A7 2.09305 -0.00004 0.00000 -0.01060 -0.01196 2.08109 A8 1.67489 -0.00057 0.00000 -0.03504 -0.03523 1.63966 A9 2.12177 0.00033 0.00000 0.02042 0.01490 2.13667 A10 1.73109 0.00495 0.00000 0.02365 0.02375 1.75484 A11 2.04008 -0.00135 0.00000 0.02129 0.01968 2.05976 A12 1.52768 -0.00012 0.00000 -0.10875 -0.10764 1.42005 A13 2.02720 0.00141 0.00000 0.00107 0.00099 2.02819 A14 1.76342 -0.00060 0.00000 0.01567 0.01607 1.77949 A15 2.01386 -0.00132 0.00000 0.00769 0.00765 2.02151 A16 1.88645 0.00320 0.00000 -0.01297 -0.01267 1.87377 A17 1.95586 -0.00210 0.00000 -0.00581 -0.00585 1.95002 A18 1.78277 -0.00004 0.00000 -0.00647 -0.00719 1.77558 A19 1.83102 0.00913 0.00000 0.02823 0.02656 1.85758 A20 1.84828 -0.00258 0.00000 -0.00982 -0.00977 1.83850 A21 1.75449 -0.00088 0.00000 -0.02311 -0.02256 1.73193 A22 1.95970 -0.00181 0.00000 0.02221 0.02252 1.98223 A23 2.06216 -0.00273 0.00000 -0.02062 -0.02013 2.04204 A24 1.97508 0.00004 0.00000 0.00095 0.00061 1.97569 A25 1.84313 0.00201 0.00000 -0.02060 -0.02032 1.82281 A26 1.64182 -0.00284 0.00000 -0.09285 -0.09110 1.55072 A27 1.56919 0.00166 0.00000 -0.06853 -0.06703 1.50216 A28 2.08654 -0.00033 0.00000 0.03899 0.03375 2.12029 A29 2.04906 0.00196 0.00000 0.02762 0.02283 2.07189 A30 2.08022 -0.00201 0.00000 0.00332 -0.00533 2.07489 D1 -0.03878 0.00147 0.00000 -0.01158 -0.01140 -0.05018 D2 2.87365 -0.00078 0.00000 -0.06659 -0.06625 2.80740 D3 -3.06705 0.00470 0.00000 0.02822 0.02906 -3.03799 D4 -0.15462 0.00245 0.00000 -0.02679 -0.02579 -0.18041 D5 -0.25685 0.00275 0.00000 -0.00255 -0.00255 -0.25940 D6 -2.07546 -0.00273 0.00000 -0.00607 -0.00621 -2.08166 D7 2.62360 -0.00226 0.00000 0.14143 0.14206 2.76566 D8 2.77135 -0.00032 0.00000 -0.04106 -0.04127 2.73009 D9 0.95274 -0.00580 0.00000 -0.04458 -0.04492 0.90782 D10 -0.63138 -0.00534 0.00000 0.10293 0.10334 -0.52804 D11 3.01091 0.00343 0.00000 0.01324 0.01346 3.02437 D12 -1.23683 0.00756 0.00000 0.00822 0.00905 -1.22778 D13 0.67008 0.00668 0.00000 0.01248 0.01287 0.68295 D14 -0.35853 0.00161 0.00000 -0.04235 -0.04223 -0.40076 D15 1.67692 0.00574 0.00000 -0.04736 -0.04664 1.63028 D16 -2.69936 0.00486 0.00000 -0.04311 -0.04282 -2.74218 D17 -0.55646 0.00181 0.00000 0.07493 0.07269 -0.48377 D18 1.57673 0.00092 0.00000 0.07649 0.07389 1.65063 D19 -2.62495 -0.00107 0.00000 0.07076 0.07027 -2.55468 D20 -2.67992 0.00089 0.00000 0.08958 0.08919 -2.59073 D21 -0.54673 0.00000 0.00000 0.09114 0.09039 -0.45633 D22 1.53478 -0.00199 0.00000 0.08541 0.08677 1.62155 D23 1.56394 0.00211 0.00000 0.08454 0.08536 1.64930 D24 -2.58605 0.00122 0.00000 0.08610 0.08657 -2.49949 D25 -0.50455 -0.00077 0.00000 0.08037 0.08294 -0.42161 D26 1.41632 -0.00367 0.00000 0.06277 0.06274 1.47906 D27 -0.65950 -0.00474 0.00000 0.02870 0.02880 -0.63070 D28 -2.71837 -0.00347 0.00000 0.04094 0.04066 -2.67771 D29 -2.73030 -0.00096 0.00000 0.06631 0.06640 -2.66390 D30 1.47706 -0.00203 0.00000 0.03224 0.03247 1.50953 D31 -0.58181 -0.00077 0.00000 0.04448 0.04433 -0.53748 D32 -0.66514 -0.00202 0.00000 0.05112 0.05124 -0.61391 D33 -2.74097 -0.00309 0.00000 0.01705 0.01730 -2.72366 D34 1.48335 -0.00182 0.00000 0.02929 0.02916 1.51251 D35 -0.47970 -0.00125 0.00000 -0.06206 -0.06267 -0.54237 D36 -2.29598 0.00105 0.00000 0.04861 0.04902 -2.24695 D37 1.23449 0.00254 0.00000 -0.14479 -0.14574 1.08875 D38 1.51955 0.00005 0.00000 -0.04687 -0.04710 1.47245 D39 -0.29673 0.00235 0.00000 0.06380 0.06459 -0.23213 D40 -3.04945 0.00384 0.00000 -0.12960 -0.13017 3.10357 D41 -2.41542 -0.00499 0.00000 -0.04246 -0.04254 -2.45796 D42 2.05149 -0.00268 0.00000 0.06821 0.06916 2.12065 D43 -0.70123 -0.00119 0.00000 -0.12519 -0.12560 -0.82684 Item Value Threshold Converged? Maximum Force 0.039193 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.215107 0.001800 NO RMS Displacement 0.053160 0.001200 NO Predicted change in Energy=-2.093058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614407 -0.508772 -0.260601 2 1 0 2.792366 -1.083358 -1.183174 3 6 0 3.260992 0.682523 -0.070943 4 1 0 3.987848 1.043826 -0.807541 5 6 0 1.552027 -0.947967 0.638759 6 1 0 0.812045 -1.661615 0.279407 7 6 0 2.704253 1.585022 0.904165 8 1 0 3.300227 2.490410 1.128663 9 6 0 1.312532 2.082358 0.156252 10 6 0 0.320538 1.092971 0.447749 11 1 0 1.567363 2.151502 -0.922688 12 1 0 1.193688 3.074046 0.642185 13 1 0 -0.273442 0.635321 -0.339480 14 1 0 0.033628 0.929474 1.486096 15 1 0 1.527618 -0.672197 1.693140 16 1 0 2.307634 1.113625 1.829323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101344 0.000000 3 C 1.368659 2.138926 0.000000 4 H 2.143839 2.468844 1.096100 0.000000 5 C 1.459587 2.208214 2.466321 3.462983 0.000000 6 H 2.206618 2.528872 3.408089 4.311217 1.089037 7 C 2.397650 3.388953 1.440590 2.206909 2.795370 8 H 3.375722 4.286529 2.170035 2.512830 3.888270 9 C 2.929608 3.742423 2.409907 3.027336 3.077830 10 C 2.886032 3.675086 3.013932 3.876511 2.391334 11 H 2.934572 3.468833 2.398280 2.664386 3.470599 12 H 3.958542 4.813701 3.240630 3.745775 4.037946 13 H 3.107224 3.614534 3.544935 4.306339 2.606931 14 H 3.432189 4.334412 3.591829 4.572713 2.558964 15 H 2.241634 3.168884 2.819901 3.905237 1.090122 16 H 2.663469 3.759899 2.169275 3.127466 2.497708 6 7 8 9 10 6 H 0.000000 7 C 3.809386 0.000000 8 H 4.914427 1.106939 0.000000 9 C 3.779284 1.656382 2.250115 0.000000 10 C 2.803152 2.476394 3.360808 1.431052 0.000000 11 H 4.068832 2.225041 2.706606 1.110779 2.133813 12 H 4.764844 2.137202 2.239375 1.110720 2.173673 13 H 2.614807 3.363815 4.285780 2.203402 1.087191 14 H 2.962393 2.810804 3.637987 2.175597 1.089593 15 H 1.868057 2.664955 3.669177 3.161623 2.474644 16 H 3.512974 1.111503 1.836220 2.174360 2.420274 11 12 13 14 15 11 H 0.000000 12 H 1.854602 0.000000 13 H 2.455096 3.010567 0.000000 14 H 3.106112 2.580138 1.874445 0.000000 15 H 3.849339 3.905170 3.014128 2.200051 0.000000 16 H 3.032945 2.548220 3.405061 2.307124 1.953492 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 -1.444003 -0.286030 -0.337422 2 1 0 -2.172778 -0.363561 -1.159514 3 6 0 -0.537569 -1.292430 -0.140546 4 1 0 -0.563066 -2.193296 -0.764427 5 6 0 -1.350288 0.974201 0.392940 6 1 0 -1.806634 1.868589 -0.028745 7 6 0 0.634229 -0.979347 0.636737 8 1 0 1.298521 -1.829643 0.883772 9 6 0 1.469277 0.018654 -0.388101 10 6 0 0.940152 1.333860 -0.192727 11 1 0 1.287201 -0.386724 -1.406113 12 1 0 2.500079 -0.170009 -0.019927 13 1 0 0.607700 1.942314 -1.030130 14 1 0 1.040053 1.797887 0.788044 15 1 0 -0.932398 1.037700 1.397779 16 1 0 0.470535 -0.316703 1.513974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7443634 3.7775488 2.5538379 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3228926158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998945 0.016016 -0.005121 -0.042723 Ang= 5.26 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) = 0.119701606336 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029067346 -0.015571679 0.028262986 2 1 0.000786361 -0.003266044 0.003700609 3 6 -0.003773889 -0.018950028 -0.004248967 4 1 0.004233439 0.000363016 0.003197176 5 6 0.005865295 0.065090504 -0.044349024 6 1 0.002104841 -0.004986008 0.000642179 7 6 -0.024274762 0.018986583 -0.012799434 8 1 0.004236484 0.000395776 0.000635703 9 6 0.031471661 -0.006238678 0.018786830 10 6 0.019202018 -0.045192306 0.002472329 11 1 -0.005292598 0.006894440 -0.004093084 12 1 -0.009262057 0.004123311 -0.003105592 13 1 -0.003860922 0.001063879 -0.001793079 14 1 -0.008479823 0.003803694 0.002223851 15 1 0.005809343 -0.006916608 0.002359061 16 1 0.010301953 0.000400148 0.008108455 ------------------------------------------------------------------- Cartesian Forces: Max 0.065090504 RMS 0.017141958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047048751 RMS 0.007498538 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02587 -0.00131 0.00886 0.01051 0.01466 Eigenvalues --- 0.01743 0.02065 0.02538 0.03334 0.03756 Eigenvalues --- 0.03950 0.04318 0.04543 0.05264 0.05503 Eigenvalues --- 0.05646 0.05726 0.06190 0.06441 0.07647 Eigenvalues --- 0.08208 0.09129 0.09618 0.09921 0.12555 Eigenvalues --- 0.13954 0.18582 0.25434 0.33478 0.37868 Eigenvalues --- 0.38934 0.39512 0.39580 0.39779 0.40378 Eigenvalues --- 0.41317 0.42066 0.42968 0.43219 0.45107 Eigenvalues --- 0.60424 0.82377 Eigenvectors required to have negative eigenvalues: R7 R10 D7 D10 D40 1 -0.58006 -0.27740 -0.24005 -0.22615 0.22435 D37 D42 D43 A12 A26 1 0.22289 -0.16675 0.16575 0.16422 0.14834 RFO step: Lambda0=2.115941183D-02 Lambda=-3.16453718D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.06934369 RMS(Int)= 0.00401628 Iteration 2 RMS(Cart)= 0.00398464 RMS(Int)= 0.00146038 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00146032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08124 -0.00127 0.00000 0.00567 0.00567 2.08691 R2 2.58639 -0.00371 0.00000 0.00494 0.00541 2.59180 R3 2.75822 -0.04705 0.00000 -0.16909 -0.16923 2.58899 R4 2.07133 0.00078 0.00000 0.00143 0.00143 2.07276 R5 2.72232 0.00962 0.00000 0.02260 0.02323 2.74555 R6 2.05798 0.00163 0.00000 0.01188 0.01188 2.06986 R7 4.51897 -0.03352 0.00000 0.03568 0.03528 4.55425 R8 2.06003 0.00040 0.00000 0.00800 0.00800 2.06803 R9 2.09181 0.00273 0.00000 0.00820 0.00820 2.10001 R10 3.13011 -0.01214 0.00000 -0.06372 -0.06380 3.06631 R11 2.10044 0.00290 0.00000 0.01488 0.01488 2.11532 R12 2.70430 0.01095 0.00000 0.00525 0.00507 2.70937 R13 2.09907 0.00319 0.00000 0.01052 0.01052 2.10959 R14 2.09896 0.00331 0.00000 0.01298 0.01298 2.11194 R15 2.05449 0.00296 0.00000 0.00315 0.00315 2.05765 R16 2.05903 0.00378 0.00000 0.00521 0.00521 2.06424 A1 2.08731 0.00143 0.00000 -0.01831 -0.01841 2.06889 A2 2.06779 -0.00398 0.00000 -0.01960 -0.01951 2.04827 A3 2.11810 0.00253 0.00000 0.03410 0.03369 2.15178 A4 2.10257 0.00155 0.00000 -0.00525 -0.00582 2.09675 A5 2.04487 -0.00136 0.00000 -0.00418 -0.00484 2.04003 A6 2.09977 -0.00019 0.00000 -0.00372 -0.00401 2.09576 A7 2.08109 -0.00309 0.00000 -0.02393 -0.02543 2.05566 A8 1.63966 0.01402 0.00000 0.05269 0.05093 1.69058 A9 2.13667 0.00138 0.00000 0.04309 0.04290 2.17957 A10 1.75484 -0.00118 0.00000 0.03265 0.03487 1.78971 A11 2.05976 0.00038 0.00000 -0.01337 -0.01312 2.04665 A12 1.42005 -0.00130 0.00000 -0.13101 -0.13007 1.28998 A13 2.02819 0.00213 0.00000 0.00124 0.00058 2.02878 A14 1.77949 0.00018 0.00000 0.01293 0.01090 1.79039 A15 2.02151 -0.00597 0.00000 -0.04060 -0.04100 1.98051 A16 1.87377 0.00377 0.00000 0.02677 0.02806 1.90183 A17 1.95002 -0.00297 0.00000 -0.03412 -0.03631 1.91371 A18 1.77558 0.00487 0.00000 0.05692 0.05705 1.83264 A19 1.85758 -0.00075 0.00000 0.01191 0.00888 1.86646 A20 1.83850 0.00521 0.00000 0.04547 0.04581 1.88431 A21 1.73193 0.00420 0.00000 0.04064 0.04275 1.77468 A22 1.98223 -0.00468 0.00000 -0.01345 -0.01372 1.96850 A23 2.04204 0.00028 0.00000 -0.02602 -0.02662 2.01542 A24 1.97569 -0.00195 0.00000 -0.03498 -0.03768 1.93801 A25 1.82281 -0.00363 0.00000 -0.05625 -0.05855 1.76426 A26 1.55072 0.00036 0.00000 -0.08589 -0.08215 1.46857 A27 1.50216 0.00713 0.00000 -0.02138 -0.02073 1.48143 A28 2.12029 0.00024 0.00000 0.03440 0.02750 2.14779 A29 2.07189 0.00000 0.00000 0.00322 -0.00068 2.07121 A30 2.07489 -0.00097 0.00000 -0.00631 -0.01072 2.06417 D1 -0.05018 0.00135 0.00000 -0.01429 -0.01436 -0.06454 D2 2.80740 0.00134 0.00000 -0.06556 -0.06645 2.74095 D3 -3.03799 0.00188 0.00000 0.01664 0.01735 -3.02064 D4 -0.18041 0.00186 0.00000 -0.03462 -0.03475 -0.21516 D5 -0.25940 0.00502 0.00000 0.05643 0.05560 -0.20380 D6 -2.08166 -0.00128 0.00000 -0.00789 -0.00880 -2.09046 D7 2.76566 -0.00857 0.00000 0.11476 0.11552 2.88118 D8 2.73009 0.00496 0.00000 0.02587 0.02426 2.75435 D9 0.90782 -0.00135 0.00000 -0.03845 -0.04013 0.86769 D10 -0.52804 -0.00864 0.00000 0.08420 0.08419 -0.44385 D11 3.02437 -0.00132 0.00000 0.01563 0.01732 3.04169 D12 -1.22778 0.00440 0.00000 0.05718 0.05922 -1.16856 D13 0.68295 0.00789 0.00000 0.11584 0.11568 0.79863 D14 -0.40076 -0.00103 0.00000 -0.03580 -0.03505 -0.43581 D15 1.63028 0.00468 0.00000 0.00574 0.00685 1.63712 D16 -2.74218 0.00817 0.00000 0.06440 0.06331 -2.67888 D17 -0.48377 0.00003 0.00000 0.11768 0.11697 -0.36680 D18 1.65063 -0.00013 0.00000 0.12064 0.12226 1.77289 D19 -2.55468 -0.00157 0.00000 0.12332 0.12404 -2.43064 D20 -2.59073 -0.00016 0.00000 0.12264 0.12061 -2.47012 D21 -0.45633 -0.00031 0.00000 0.12560 0.12590 -0.33043 D22 1.62155 -0.00176 0.00000 0.12829 0.12768 1.74922 D23 1.64930 -0.00047 0.00000 0.15596 0.15483 1.80413 D24 -2.49949 -0.00062 0.00000 0.15891 0.16012 -2.33937 D25 -0.42161 -0.00207 0.00000 0.16160 0.16189 -0.25971 D26 1.47906 -0.00861 0.00000 0.05499 0.05507 1.53412 D27 -0.63070 -0.00548 0.00000 0.04154 0.04205 -0.58865 D28 -2.67771 -0.00670 0.00000 0.04884 0.04878 -2.62893 D29 -2.66390 -0.00439 0.00000 0.07505 0.07488 -2.58902 D30 1.50953 -0.00126 0.00000 0.06159 0.06186 1.57139 D31 -0.53748 -0.00248 0.00000 0.06889 0.06858 -0.46890 D32 -0.61391 -0.00397 0.00000 0.07363 0.07388 -0.54003 D33 -2.72366 -0.00084 0.00000 0.06017 0.06086 -2.66280 D34 1.51251 -0.00206 0.00000 0.06748 0.06759 1.58010 D35 -0.54237 -0.00319 0.00000 -0.11950 -0.11833 -0.66070 D36 -2.24695 -0.00134 0.00000 0.01035 0.01201 -2.23494 D37 1.08875 0.00314 0.00000 -0.17547 -0.17517 0.91358 D38 1.47245 0.00017 0.00000 -0.06402 -0.06438 1.40807 D39 -0.23213 0.00202 0.00000 0.06583 0.06595 -0.16618 D40 3.10357 0.00650 0.00000 -0.11999 -0.12122 2.98234 D41 -2.45796 -0.00800 0.00000 -0.16417 -0.16288 -2.62083 D42 2.12065 -0.00615 0.00000 -0.03432 -0.03254 2.08811 D43 -0.82684 -0.00167 0.00000 -0.22013 -0.21972 -1.04656 Item Value Threshold Converged? Maximum Force 0.047049 0.000450 NO RMS Force 0.007499 0.000300 NO Maximum Displacement 0.263435 0.001800 NO RMS Displacement 0.070311 0.001200 NO Predicted change in Energy=-8.879015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601136 -0.510411 -0.230200 2 1 0 2.778834 -1.064153 -1.169016 3 6 0 3.275882 0.665993 -0.025578 4 1 0 4.019022 1.008779 -0.755880 5 6 0 1.566562 -0.931645 0.563028 6 1 0 0.860350 -1.654176 0.140003 7 6 0 2.684847 1.608399 0.908986 8 1 0 3.287288 2.512685 1.141945 9 6 0 1.327885 2.061555 0.143347 10 6 0 0.308003 1.122944 0.510017 11 1 0 1.536680 2.066725 -0.953289 12 1 0 1.186288 3.100625 0.529736 13 1 0 -0.305995 0.597670 -0.219852 14 1 0 0.131821 0.928023 1.570298 15 1 0 1.419340 -0.639135 1.607236 16 1 0 2.335784 1.133294 1.860531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104347 0.000000 3 C 1.371524 2.132583 0.000000 4 H 2.143520 2.450672 1.096859 0.000000 5 C 1.370034 2.118287 2.412609 3.394014 0.000000 6 H 2.115558 2.396297 3.353416 4.227428 1.095324 7 C 2.407095 3.386659 1.452881 2.216156 2.796797 8 H 3.390088 4.288687 2.184837 2.529606 3.893515 9 C 2.894083 3.687493 2.402254 3.026412 3.031889 10 C 2.911053 3.702371 3.050241 3.922651 2.410003 11 H 2.880548 3.375186 2.418165 2.705595 3.360109 12 H 3.952072 4.771513 3.256103 3.748735 4.050299 13 H 3.111167 3.630254 3.587793 4.377455 2.541294 14 H 3.377633 4.298754 3.535619 4.530779 2.555668 15 H 2.188466 3.120327 2.795745 3.880501 1.094352 16 H 2.672701 3.768716 2.158602 3.113583 2.557184 6 7 8 9 10 6 H 0.000000 7 C 3.816349 0.000000 8 H 4.925104 1.111278 0.000000 9 C 3.745032 1.622621 2.244989 0.000000 10 C 2.855590 2.458501 3.347664 1.433736 0.000000 11 H 3.936727 2.235267 2.766499 1.116349 2.131111 12 H 4.781868 2.148545 2.265982 1.117592 2.164023 13 H 2.561380 3.352758 4.293421 2.223610 1.088860 14 H 3.040436 2.723635 3.556910 2.179828 1.092350 15 H 1.869639 2.672166 3.693196 3.073282 2.354545 16 H 3.592647 1.119378 1.823306 2.196873 2.436369 11 12 13 14 15 11 H 0.000000 12 H 1.841490 0.000000 13 H 2.468098 3.008916 0.000000 14 H 3.104636 2.629614 1.872285 0.000000 15 H 3.727162 3.898862 2.800842 2.028560 0.000000 16 H 3.070415 2.638702 3.404980 2.232449 2.011351 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 -1.452215 -0.226710 -0.293563 2 1 0 -2.180845 -0.280757 -1.121670 3 6 0 -0.589798 -1.277241 -0.109987 4 1 0 -0.671239 -2.172776 -0.738067 5 6 0 -1.324920 0.972955 0.355739 6 1 0 -1.796979 1.851330 -0.097418 7 6 0 0.645640 -0.996496 0.601166 8 1 0 1.290405 -1.872063 0.830509 9 6 0 1.431223 -0.018132 -0.427698 10 6 0 1.008577 1.320543 -0.136288 11 1 0 1.176167 -0.335453 -1.467163 12 1 0 2.498400 -0.248121 -0.188430 13 1 0 0.631877 2.003222 -0.896328 14 1 0 1.071976 1.677564 0.894123 15 1 0 -0.828902 1.112474 1.321196 16 1 0 0.498097 -0.384937 1.527035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8476594 3.8052515 2.5602901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7988314507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.006764 -0.007446 0.013108 Ang= -1.89 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) = 0.120427118675 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023465038 0.004085576 -0.018530444 2 1 0.005133636 -0.003239742 0.000735376 3 6 -0.002683362 0.001533895 -0.002404748 4 1 0.004220037 0.000179528 0.004495860 5 6 -0.050622122 0.028433159 0.006754130 6 1 -0.000766376 -0.005105809 0.004936399 7 6 -0.008755199 0.005573460 -0.010420930 8 1 0.002417297 -0.000628710 -0.002293040 9 6 0.014687863 0.000560105 0.015960018 10 6 0.021918273 -0.041477874 -0.002623122 11 1 -0.002711123 0.004423256 -0.001333231 12 1 -0.005464283 0.000622225 -0.002081544 13 1 -0.004117350 0.004760068 -0.001702713 14 1 -0.010282499 0.006951781 0.001562543 15 1 0.007045740 -0.009685285 0.003619374 16 1 0.006514431 0.003014369 0.003326072 ------------------------------------------------------------------- Cartesian Forces: Max 0.050622122 RMS 0.012793914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034695561 RMS 0.005467806 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02202 -0.00731 0.00991 0.01343 0.01595 Eigenvalues --- 0.02049 0.02074 0.02618 0.03313 0.03703 Eigenvalues --- 0.03951 0.04287 0.04570 0.05185 0.05373 Eigenvalues --- 0.05595 0.05707 0.06166 0.06314 0.07623 Eigenvalues --- 0.08143 0.09246 0.09473 0.09888 0.12316 Eigenvalues --- 0.13520 0.18533 0.26016 0.37278 0.37877 Eigenvalues --- 0.38940 0.39540 0.39584 0.39789 0.40371 Eigenvalues --- 0.41374 0.42070 0.43055 0.43629 0.45425 Eigenvalues --- 0.60215 0.82528 Eigenvectors required to have negative eigenvalues: R7 R10 D40 D10 D7 1 -0.55121 -0.39717 0.23556 -0.21385 -0.21025 D37 D42 D43 D24 D23 1 0.20202 -0.16254 0.14036 -0.13920 -0.13636 RFO step: Lambda0=2.229680897D-02 Lambda=-2.05551016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.07269891 RMS(Int)= 0.00462873 Iteration 2 RMS(Cart)= 0.00591501 RMS(Int)= 0.00089992 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00089988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08691 0.00183 0.00000 0.00270 0.00270 2.08961 R2 2.59180 0.00501 0.00000 0.00564 0.00673 2.59853 R3 2.58899 0.03470 0.00000 0.10169 0.10186 2.69085 R4 2.07276 -0.00008 0.00000 0.00309 0.00309 2.07585 R5 2.74555 0.00047 0.00000 -0.02180 -0.02076 2.72478 R6 2.06986 0.00196 0.00000 0.00394 0.00394 2.07380 R7 4.55425 -0.02235 0.00000 0.04597 0.04491 4.59915 R8 2.06803 -0.00008 0.00000 -0.00405 -0.00405 2.06397 R9 2.10001 0.00032 0.00000 -0.00370 -0.00370 2.09631 R10 3.06631 -0.00683 0.00000 0.23853 0.23867 3.30498 R11 2.11532 -0.00048 0.00000 -0.00415 -0.00415 2.11117 R12 2.70937 0.01026 0.00000 -0.01706 -0.01769 2.69168 R13 2.10959 0.00082 0.00000 -0.00054 -0.00054 2.10906 R14 2.11194 0.00055 0.00000 -0.00175 -0.00175 2.11019 R15 2.05765 0.00117 0.00000 0.00300 0.00300 2.06065 R16 2.06424 0.00193 0.00000 0.00509 0.00509 2.06933 A1 2.06889 -0.00126 0.00000 -0.00471 -0.00487 2.06402 A2 2.04827 0.00178 0.00000 0.00239 0.00235 2.05063 A3 2.15178 -0.00066 0.00000 0.00448 0.00454 2.15632 A4 2.09675 0.00073 0.00000 -0.00968 -0.01011 2.08664 A5 2.04003 -0.00018 0.00000 0.01130 0.01207 2.05210 A6 2.09576 -0.00051 0.00000 -0.00496 -0.00540 2.09037 A7 2.05566 0.00143 0.00000 -0.00780 -0.00785 2.04781 A8 1.69058 -0.00029 0.00000 0.01508 0.01302 1.70360 A9 2.17957 -0.00031 0.00000 0.02178 0.02086 2.20043 A10 1.78971 0.00344 0.00000 0.03513 0.03628 1.82599 A11 2.04665 -0.00161 0.00000 -0.01319 -0.01231 2.03434 A12 1.28998 0.00534 0.00000 -0.06012 -0.05920 1.23078 A13 2.02878 -0.00160 0.00000 0.01224 0.01212 2.04089 A14 1.79039 0.00075 0.00000 -0.03876 -0.03928 1.75110 A15 1.98051 -0.00108 0.00000 0.01451 0.01418 1.99469 A16 1.90183 0.00423 0.00000 0.00321 0.00365 1.90548 A17 1.91371 -0.00146 0.00000 0.00813 0.00784 1.92155 A18 1.83264 -0.00012 0.00000 -0.00493 -0.00485 1.82779 A19 1.86646 0.00591 0.00000 -0.01594 -0.01817 1.84830 A20 1.88431 -0.00133 0.00000 -0.01043 -0.01017 1.87414 A21 1.77468 0.00228 0.00000 0.01490 0.01633 1.79101 A22 1.96850 -0.00280 0.00000 0.01520 0.01561 1.98412 A23 2.01542 -0.00261 0.00000 0.00376 0.00428 2.01970 A24 1.93801 -0.00046 0.00000 -0.00950 -0.00987 1.92815 A25 1.76426 0.00356 0.00000 -0.02227 -0.02564 1.73862 A26 1.46857 0.00094 0.00000 -0.06623 -0.06289 1.40568 A27 1.48143 0.00351 0.00000 -0.02159 -0.02045 1.46098 A28 2.14779 -0.00041 0.00000 0.02574 0.02264 2.17043 A29 2.07121 0.00049 0.00000 0.00861 0.00716 2.07837 A30 2.06417 -0.00013 0.00000 -0.03362 -0.03550 2.02867 D1 -0.06454 0.00194 0.00000 0.01239 0.01219 -0.05235 D2 2.74095 0.00197 0.00000 0.00085 0.00038 2.74133 D3 -3.02064 0.00266 0.00000 -0.00168 -0.00154 -3.02219 D4 -0.21516 0.00268 0.00000 -0.01322 -0.01335 -0.22851 D5 -0.20380 0.00277 0.00000 0.03308 0.03257 -0.17123 D6 -2.09046 -0.00151 0.00000 -0.01461 -0.01525 -2.10571 D7 2.88118 -0.00784 0.00000 0.04969 0.05013 2.93131 D8 2.75435 0.00177 0.00000 0.04628 0.04549 2.79984 D9 0.86769 -0.00251 0.00000 -0.00140 -0.00233 0.86536 D10 -0.44385 -0.00885 0.00000 0.06289 0.06305 -0.38081 D11 3.04169 0.00148 0.00000 0.07533 0.07577 3.11746 D12 -1.16856 0.00637 0.00000 0.05917 0.05968 -1.10889 D13 0.79863 0.00619 0.00000 0.03768 0.03767 0.83630 D14 -0.43581 0.00176 0.00000 0.06284 0.06299 -0.37282 D15 1.63712 0.00664 0.00000 0.04668 0.04689 1.68402 D16 -2.67888 0.00647 0.00000 0.02519 0.02489 -2.65398 D17 -0.36680 0.00031 0.00000 0.12261 0.12236 -0.24444 D18 1.77289 0.00006 0.00000 0.13770 0.13828 1.91117 D19 -2.43064 -0.00081 0.00000 0.11768 0.11784 -2.31280 D20 -2.47012 -0.00204 0.00000 0.11640 0.11556 -2.35456 D21 -0.33043 -0.00229 0.00000 0.13149 0.13148 -0.19895 D22 1.74922 -0.00316 0.00000 0.11147 0.11103 1.86026 D23 1.80413 -0.00021 0.00000 0.14438 0.14452 1.94865 D24 -2.33937 -0.00046 0.00000 0.15947 0.16044 -2.17893 D25 -0.25971 -0.00133 0.00000 0.13945 0.13999 -0.11972 D26 1.53412 -0.00272 0.00000 0.08598 0.08576 1.61988 D27 -0.58865 -0.00201 0.00000 0.08277 0.08294 -0.50571 D28 -2.62893 -0.00203 0.00000 0.09060 0.09052 -2.53842 D29 -2.58902 -0.00207 0.00000 0.08008 0.07993 -2.50909 D30 1.57139 -0.00135 0.00000 0.07687 0.07712 1.64851 D31 -0.46890 -0.00137 0.00000 0.08470 0.08469 -0.38420 D32 -0.54003 -0.00179 0.00000 0.08847 0.08823 -0.45179 D33 -2.66280 -0.00108 0.00000 0.08526 0.08542 -2.57738 D34 1.58010 -0.00110 0.00000 0.09308 0.09299 1.67309 D35 -0.66070 0.00147 0.00000 -0.10431 -0.10306 -0.76376 D36 -2.23494 -0.00190 0.00000 -0.01480 -0.01338 -2.24833 D37 0.91358 0.00757 0.00000 -0.13978 -0.13951 0.77406 D38 1.40807 0.00203 0.00000 -0.11863 -0.11843 1.28964 D39 -0.16618 -0.00134 0.00000 -0.02912 -0.02875 -0.19493 D40 2.98234 0.00814 0.00000 -0.15410 -0.15488 2.82746 D41 -2.62083 -0.00375 0.00000 -0.11434 -0.11362 -2.73445 D42 2.08811 -0.00711 0.00000 -0.02483 -0.02394 2.06417 D43 -1.04656 0.00236 0.00000 -0.14981 -0.15007 -1.19662 Item Value Threshold Converged? Maximum Force 0.034696 0.000450 NO RMS Force 0.005468 0.000300 NO Maximum Displacement 0.287346 0.001800 NO RMS Displacement 0.074746 0.001200 NO Predicted change in Energy= 2.030857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624592 -0.480815 -0.254307 2 1 0 2.821902 -1.003541 -1.208542 3 6 0 3.322403 0.673746 0.011972 4 1 0 4.086922 1.020427 -0.696557 5 6 0 1.523655 -0.932931 0.527437 6 1 0 0.840903 -1.656974 0.064922 7 6 0 2.743684 1.601812 0.951563 8 1 0 3.326661 2.518429 1.176385 9 6 0 1.283922 2.044781 0.096227 10 6 0 0.273692 1.155044 0.561685 11 1 0 1.495692 1.950824 -0.995526 12 1 0 1.152241 3.117341 0.377679 13 1 0 -0.376079 0.567798 -0.087945 14 1 0 0.196914 0.951588 1.634918 15 1 0 1.310928 -0.652663 1.561416 16 1 0 2.385694 1.132306 1.899984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105775 0.000000 3 C 1.375084 2.133881 0.000000 4 H 2.141897 2.441076 1.098494 0.000000 5 C 1.423936 2.168883 2.466295 3.447333 0.000000 6 H 2.160278 2.443981 3.404835 4.276092 1.097410 7 C 2.409490 3.385268 1.441893 2.204223 2.844868 8 H 3.396358 4.283332 2.181452 2.515933 3.947639 9 C 2.880783 3.655144 2.458097 3.087818 3.018308 10 C 2.978021 3.779757 3.135039 4.017713 2.433766 11 H 2.781491 3.245378 2.445988 2.769385 3.261325 12 H 3.938776 4.720756 3.288542 3.763428 4.070023 13 H 3.182969 3.735227 3.701349 4.526993 2.497974 14 H 3.393313 4.335707 3.532681 4.535711 2.556984 15 H 2.247687 3.174717 2.864642 3.950167 1.092207 16 H 2.701888 3.796716 2.156917 3.106239 2.625300 6 7 8 9 10 6 H 0.000000 7 C 3.876389 0.000000 8 H 4.984810 1.109322 0.000000 9 C 3.728303 1.748921 2.358785 0.000000 10 C 2.911348 2.540171 3.399603 1.424377 0.000000 11 H 3.817002 2.338899 2.896864 1.116064 2.133414 12 H 4.794668 2.271314 2.392642 1.116665 2.157850 13 H 2.540477 3.447127 4.371931 2.229575 1.090449 14 H 3.111946 2.715843 3.529952 2.178125 1.095042 15 H 1.862541 2.739957 3.777202 3.069807 2.311519 16 H 3.678846 1.117181 1.824925 2.302183 2.500422 11 12 13 14 15 11 H 0.000000 12 H 1.834234 0.000000 13 H 2.497998 3.008777 0.000000 14 H 3.099118 2.680258 1.855768 0.000000 15 H 3.653797 3.954661 2.656296 1.954495 0.000000 16 H 3.137842 2.789119 3.449336 2.212166 2.110891 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 -1.465104 -0.078657 -0.311444 2 1 0 -2.185542 -0.060370 -1.150117 3 6 0 -0.751833 -1.233419 -0.090927 4 1 0 -0.946547 -2.117692 -0.712889 5 6 0 -1.188360 1.154582 0.344397 6 1 0 -1.574406 2.070424 -0.120910 7 6 0 0.495491 -1.121360 0.623692 8 1 0 1.050534 -2.062323 0.816333 9 6 0 1.409392 -0.133746 -0.493505 10 6 0 1.207712 1.213721 -0.078165 11 1 0 1.025842 -0.348823 -1.519288 12 1 0 2.447521 -0.527424 -0.374149 13 1 0 0.889167 2.020318 -0.739233 14 1 0 1.267815 1.456757 0.987874 15 1 0 -0.654629 1.274679 1.289714 16 1 0 0.436468 -0.512272 1.558369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064247 3.7598478 2.4987844 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 142.7197741521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998150 -0.008171 -0.001413 0.060232 Ang= -6.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133466706092 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0062 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 -0.022091891 -0.014828938 0.017655239 2 1 0.002169422 -0.003290247 0.004468303 3 6 -0.012786713 0.002148066 -0.002640984 4 1 0.003727154 -0.000524400 0.004237508 5 6 0.000516409 0.044096519 -0.029346794 6 1 0.001947632 -0.002137122 0.003674791 7 6 -0.022254709 0.006304406 -0.017478971 8 1 -0.001989960 -0.000134289 -0.004209907 9 6 0.021341448 -0.000998803 0.022724231 10 6 0.029062090 -0.041355482 -0.003399441 11 1 -0.000533781 0.002426736 0.001515412 12 1 0.002182612 -0.003386614 0.002081531 13 1 -0.003140853 0.005755110 -0.003349834 14 1 -0.011207088 0.010899091 0.002153937 15 1 0.011590542 -0.008942869 0.003132929 16 1 0.001467685 0.003968835 -0.001217951 ------------------------------------------------------------------- Cartesian Forces: Max 0.044096519 RMS 0.013744350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034791048 RMS 0.006262989 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02056 -0.00666 0.01027 0.01501 0.01660 Eigenvalues --- 0.02062 0.02138 0.02604 0.03290 0.03649 Eigenvalues --- 0.03946 0.04493 0.04564 0.05121 0.05312 Eigenvalues --- 0.05589 0.05682 0.06147 0.06414 0.07627 Eigenvalues --- 0.08219 0.09435 0.09898 0.10248 0.12164 Eigenvalues --- 0.14063 0.18448 0.26325 0.37838 0.38910 Eigenvalues --- 0.39187 0.39563 0.39635 0.39881 0.40482 Eigenvalues --- 0.41463 0.42053 0.43120 0.44846 0.45683 Eigenvalues --- 0.59958 0.82432 Eigenvectors required to have negative eigenvalues: R7 D40 D42 R10 D10 1 -0.64032 0.21425 -0.21180 -0.20139 -0.18269 D37 D7 A26 D24 D23 1 0.18098 -0.16913 0.14552 -0.14144 -0.13800 RFO step: Lambda0=1.948445692D-02 Lambda=-2.09028036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.07715161 RMS(Int)= 0.00313003 Iteration 2 RMS(Cart)= 0.00368565 RMS(Int)= 0.00132277 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00132275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08961 -0.00191 0.00000 0.00275 0.00275 2.09236 R2 2.59853 -0.00057 0.00000 0.01201 0.01324 2.61177 R3 2.69085 -0.03363 0.00000 -0.09337 -0.09353 2.59732 R4 2.07585 -0.00030 0.00000 0.00096 0.00096 2.07681 R5 2.72478 -0.00491 0.00000 -0.00834 -0.00703 2.71775 R6 2.07380 -0.00135 0.00000 0.00098 0.00098 2.07478 R7 4.59915 -0.01955 0.00000 0.19810 0.19748 4.79663 R8 2.06397 -0.00159 0.00000 -0.00098 -0.00098 2.06300 R9 2.09631 -0.00201 0.00000 -0.00013 -0.00013 2.09619 R10 3.30498 -0.03479 0.00000 -0.13339 -0.13428 3.17070 R11 2.11117 -0.00317 0.00000 -0.00270 -0.00270 2.10847 R12 2.69168 -0.00167 0.00000 -0.01348 -0.01368 2.67800 R13 2.10906 -0.00179 0.00000 0.00193 0.00193 2.11099 R14 2.11019 -0.00299 0.00000 -0.00202 -0.00202 2.10817 R15 2.06065 0.00077 0.00000 0.00129 0.00129 2.06194 R16 2.06933 0.00087 0.00000 -0.00057 -0.00057 2.06876 A1 2.06402 0.00050 0.00000 -0.02327 -0.02347 2.04056 A2 2.05063 -0.00125 0.00000 0.00924 0.00898 2.05961 A3 2.15632 0.00079 0.00000 0.01863 0.01853 2.17485 A4 2.08664 0.00150 0.00000 0.00401 0.00300 2.08964 A5 2.05210 0.00086 0.00000 0.01998 0.02071 2.07280 A6 2.09037 -0.00192 0.00000 -0.01534 -0.01558 2.07479 A7 2.04781 -0.00137 0.00000 0.00749 0.00799 2.05579 A8 1.70360 0.00299 0.00000 -0.00767 -0.01069 1.69291 A9 2.20043 0.00033 0.00000 0.00284 0.00135 2.20177 A10 1.82599 0.00307 0.00000 0.04514 0.04618 1.87217 A11 2.03434 0.00068 0.00000 -0.00998 -0.00902 2.02532 A12 1.23078 0.00362 0.00000 -0.04489 -0.04362 1.18717 A13 2.04089 0.00170 0.00000 -0.00192 -0.00176 2.03913 A14 1.75110 0.00053 0.00000 0.01794 0.01625 1.76735 A15 1.99469 -0.00082 0.00000 0.01564 0.01643 2.01113 A16 1.90548 -0.00175 0.00000 -0.02408 -0.02233 1.88315 A17 1.92155 0.00035 0.00000 0.01315 0.01236 1.93391 A18 1.82779 -0.00039 0.00000 -0.02782 -0.02873 1.79906 A19 1.84830 0.00160 0.00000 -0.01592 -0.01983 1.82846 A20 1.87414 0.00023 0.00000 0.00800 0.00809 1.88224 A21 1.79101 -0.00256 0.00000 -0.02191 -0.01897 1.77204 A22 1.98412 -0.00229 0.00000 -0.00120 0.00001 1.98413 A23 2.01970 0.00266 0.00000 0.02535 0.02552 2.04522 A24 1.92815 0.00026 0.00000 0.00130 0.00050 1.92865 A25 1.73862 -0.00184 0.00000 -0.05487 -0.05719 1.68143 A26 1.40568 0.00192 0.00000 -0.07467 -0.07106 1.33462 A27 1.46098 0.00856 0.00000 0.03511 0.03521 1.49619 A28 2.17043 0.00038 0.00000 0.01612 0.01085 2.18128 A29 2.07837 -0.00126 0.00000 0.01119 0.01110 2.08947 A30 2.02867 0.00181 0.00000 -0.03803 -0.03760 1.99107 D1 -0.05235 -0.00176 0.00000 -0.03359 -0.03322 -0.08557 D2 2.74133 -0.00078 0.00000 -0.00982 -0.00977 2.73156 D3 -3.02219 -0.00191 0.00000 -0.06636 -0.06480 -3.08699 D4 -0.22851 -0.00094 0.00000 -0.04260 -0.04135 -0.26986 D5 -0.17123 0.00126 0.00000 -0.04419 -0.04442 -0.21565 D6 -2.10571 -0.00369 0.00000 -0.09517 -0.09522 -2.20093 D7 2.93131 -0.01030 0.00000 -0.03359 -0.03291 2.89840 D8 2.79984 0.00157 0.00000 -0.01463 -0.01547 2.78437 D9 0.86536 -0.00337 0.00000 -0.06562 -0.06627 0.79909 D10 -0.38081 -0.00999 0.00000 -0.00404 -0.00396 -0.38477 D11 3.11746 0.00117 0.00000 0.03915 0.04052 -3.12520 D12 -1.10889 0.00020 0.00000 0.02094 0.02334 -1.08554 D13 0.83630 -0.00025 0.00000 0.00452 0.00533 0.84163 D14 -0.37282 0.00286 0.00000 0.06698 0.06753 -0.30528 D15 1.68402 0.00189 0.00000 0.04878 0.05036 1.73437 D16 -2.65398 0.00143 0.00000 0.03236 0.03235 -2.62164 D17 -0.24444 -0.00206 0.00000 0.11857 0.11693 -0.12751 D18 1.91117 -0.00132 0.00000 0.13286 0.13440 2.04557 D19 -2.31280 -0.00198 0.00000 0.10071 0.10027 -2.21254 D20 -2.35456 -0.00268 0.00000 0.09935 0.09764 -2.25693 D21 -0.19895 -0.00195 0.00000 0.11364 0.11510 -0.08385 D22 1.86026 -0.00261 0.00000 0.08149 0.08097 1.94123 D23 1.94865 -0.00305 0.00000 0.12820 0.12746 2.07610 D24 -2.17893 -0.00231 0.00000 0.14249 0.14492 -2.03401 D25 -0.11972 -0.00297 0.00000 0.11034 0.11079 -0.00893 D26 1.61988 -0.00449 0.00000 0.07804 0.07784 1.69772 D27 -0.50571 -0.00279 0.00000 0.08388 0.08437 -0.42133 D28 -2.53842 -0.00199 0.00000 0.08928 0.08933 -2.44908 D29 -2.50909 -0.00303 0.00000 0.07467 0.07435 -2.43474 D30 1.64851 -0.00133 0.00000 0.08052 0.08089 1.72939 D31 -0.38420 -0.00054 0.00000 0.08592 0.08585 -0.29836 D32 -0.45179 -0.00367 0.00000 0.06357 0.06382 -0.38797 D33 -2.57738 -0.00197 0.00000 0.06941 0.07036 -2.50702 D34 1.67309 -0.00118 0.00000 0.07481 0.07532 1.74841 D35 -0.76376 -0.00232 0.00000 -0.11472 -0.11204 -0.87580 D36 -2.24833 -0.00347 0.00000 0.01115 0.01290 -2.23543 D37 0.77406 0.00636 0.00000 -0.10273 -0.10202 0.67205 D38 1.28964 -0.00227 0.00000 -0.11585 -0.11483 1.17481 D39 -0.19493 -0.00341 0.00000 0.01003 0.01011 -0.18482 D40 2.82746 0.00642 0.00000 -0.10386 -0.10481 2.72265 D41 -2.73445 -0.00158 0.00000 -0.09069 -0.08869 -2.82313 D42 2.06417 -0.00273 0.00000 0.03519 0.03625 2.10043 D43 -1.19662 0.00710 0.00000 -0.07870 -0.07867 -1.27529 Item Value Threshold Converged? Maximum Force 0.034791 0.000450 NO RMS Force 0.006263 0.000300 NO Maximum Displacement 0.293472 0.001800 NO RMS Displacement 0.077822 0.001200 NO Predicted change in Energy=-1.108872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611144 -0.491036 -0.261366 2 1 0 2.870387 -0.993393 -1.213408 3 6 0 3.293391 0.673113 0.037746 4 1 0 4.107643 1.011459 -0.618243 5 6 0 1.539990 -0.973412 0.452099 6 1 0 0.872931 -1.688607 -0.046870 7 6 0 2.688779 1.617707 0.938037 8 1 0 3.256829 2.548123 1.143194 9 6 0 1.302188 2.036316 0.091069 10 6 0 0.281948 1.222802 0.643865 11 1 0 1.491842 1.843579 -0.992798 12 1 0 1.242793 3.132704 0.288443 13 1 0 -0.394944 0.590327 0.067353 14 1 0 0.268128 1.026540 1.720783 15 1 0 1.294990 -0.731973 1.488183 16 1 0 2.285686 1.182920 1.883225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107228 0.000000 3 C 1.382090 2.126396 0.000000 4 H 2.150433 2.429908 1.099002 0.000000 5 C 1.374441 2.131729 2.440727 3.417336 0.000000 6 H 2.121691 2.415360 3.382826 4.252080 1.097926 7 C 2.427219 3.388147 1.438171 2.191511 2.875717 8 H 3.409719 4.271446 2.176928 2.487546 3.978236 9 C 2.867941 3.652403 2.413722 3.069859 3.040618 10 C 3.030155 3.880850 3.120629 4.034045 2.538267 11 H 2.690401 3.161877 2.382769 2.770402 3.166305 12 H 3.912310 4.682873 3.212070 3.678196 4.120110 13 H 3.211537 3.848494 3.689383 4.573913 2.517396 14 H 3.423693 4.411503 3.479906 4.495903 2.688308 15 H 2.202551 3.138281 2.841063 3.922703 1.091690 16 H 2.739949 3.829797 2.163600 3.099399 2.693316 6 7 8 9 10 6 H 0.000000 7 C 3.898597 0.000000 8 H 5.004908 1.109254 0.000000 9 C 3.752112 1.677863 2.278055 0.000000 10 C 3.050029 2.456689 3.294802 1.417138 0.000000 11 H 3.708662 2.282937 2.859025 1.117087 2.127880 12 H 4.847090 2.192730 2.264658 1.115595 2.167320 13 H 2.610382 3.364959 4.280869 2.229732 1.091134 14 H 3.295816 2.611843 3.403110 2.178279 1.094743 15 H 1.857329 2.786809 3.837559 3.100871 2.358023 16 H 3.737220 1.115753 1.831542 2.215261 2.356389 11 12 13 14 15 11 H 0.000000 12 H 1.834516 0.000000 13 H 2.500905 3.032284 0.000000 14 H 3.086836 2.727178 1.834060 0.000000 15 H 3.581548 4.046953 2.573541 2.049614 0.000000 16 H 3.055842 2.726283 3.291555 2.030119 2.191882 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 -1.474277 -0.165396 -0.278959 2 1 0 -2.222523 -0.268766 -1.088524 3 6 0 -0.660708 -1.255922 -0.035996 4 1 0 -0.830678 -2.194870 -0.581239 5 6 0 -1.314465 1.071770 0.298077 6 1 0 -1.776807 1.933189 -0.201563 7 6 0 0.611829 -1.042127 0.599048 8 1 0 1.245703 -1.937322 0.764196 9 6 0 1.381059 -0.066609 -0.528726 10 6 0 1.192958 1.254459 -0.051571 11 1 0 0.909270 -0.255818 -1.523461 12 1 0 2.419288 -0.474113 -0.504816 13 1 0 0.792177 2.081054 -0.640373 14 1 0 1.245543 1.455919 1.023190 15 1 0 -0.786442 1.284582 1.229576 16 1 0 0.586092 -0.400904 1.511778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7865389 3.6956781 2.4899363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1548647765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.006511 -0.008607 -0.031462 Ang= 3.81 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) = 0.137676635332 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0064 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 0.009732964 -0.002490927 -0.003557926 2 1 0.001789418 -0.002457044 0.002180179 3 6 -0.002619929 0.003156149 -0.002316308 4 1 0.002222719 -0.001108302 0.002894976 5 6 -0.025574586 0.023141808 -0.003979362 6 1 0.000133442 -0.003432508 0.004006958 7 6 -0.013370811 0.004161293 -0.013049341 8 1 0.002419204 -0.000998498 -0.001117065 9 6 0.014368208 0.003511590 0.016609384 10 6 0.013933644 -0.040243896 -0.006517979 11 1 -0.003475370 0.004077172 -0.001678373 12 1 -0.002160958 -0.000444365 0.000764189 13 1 -0.002970212 0.006027551 -0.005302642 14 1 -0.009974461 0.010597113 0.003680238 15 1 0.007203204 -0.004812867 0.003458731 16 1 0.008343525 0.001315731 0.003924340 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243896 RMS 0.009823739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014129368 RMS 0.003594281 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01889 0.00194 0.01027 0.01480 0.01658 Eigenvalues --- 0.02048 0.02121 0.02581 0.03247 0.03670 Eigenvalues --- 0.03978 0.04476 0.04718 0.05045 0.05269 Eigenvalues --- 0.05613 0.05665 0.06128 0.06373 0.07614 Eigenvalues --- 0.08082 0.09529 0.09920 0.10401 0.11776 Eigenvalues --- 0.14778 0.18455 0.25819 0.37785 0.38928 Eigenvalues --- 0.39408 0.39569 0.39696 0.40041 0.40616 Eigenvalues --- 0.41528 0.42030 0.43118 0.45080 0.46744 Eigenvalues --- 0.59742 0.82212 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D7 1 0.67830 0.27094 0.25262 0.21985 0.21732 D36 D40 D39 A12 A26 1 0.18486 -0.16672 0.14207 -0.13473 -0.13393 RFO step: Lambda0=1.923684030D-02 Lambda=-5.24074806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.03033399 RMS(Int)= 0.00728382 Iteration 2 RMS(Cart)= 0.01042884 RMS(Int)= 0.00056650 Iteration 3 RMS(Cart)= 0.00002297 RMS(Int)= 0.00056635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09236 -0.00034 0.00000 0.00209 0.00209 2.09444 R2 2.61177 0.00256 0.00000 0.01041 0.01048 2.62225 R3 2.59732 0.01037 0.00000 -0.02218 -0.02212 2.57520 R4 2.07681 -0.00042 0.00000 0.00078 0.00078 2.07759 R5 2.71775 -0.00120 0.00000 -0.00406 -0.00405 2.71370 R6 2.07478 0.00033 0.00000 -0.00505 -0.00505 2.06973 R7 4.79663 -0.01413 0.00000 0.27091 0.27091 5.06754 R8 2.06300 0.00060 0.00000 -0.00568 -0.00568 2.05731 R9 2.09619 0.00019 0.00000 0.00116 0.00116 2.09735 R10 3.17070 -0.00818 0.00000 0.04861 0.04855 3.21925 R11 2.10847 -0.00020 0.00000 0.00058 0.00058 2.10905 R12 2.67800 0.00678 0.00000 -0.01857 -0.01864 2.65937 R13 2.11099 0.00033 0.00000 0.00106 0.00106 2.11205 R14 2.10817 -0.00019 0.00000 -0.00016 -0.00016 2.10801 R15 2.06194 0.00115 0.00000 -0.00344 -0.00344 2.05851 R16 2.06876 0.00185 0.00000 -0.00570 -0.00570 2.06306 A1 2.04056 -0.00047 0.00000 -0.00746 -0.00725 2.03330 A2 2.05961 -0.00201 0.00000 -0.00901 -0.00885 2.05076 A3 2.17485 0.00229 0.00000 0.01780 0.01738 2.19223 A4 2.08964 0.00008 0.00000 -0.01691 -0.01685 2.07279 A5 2.07280 -0.00158 0.00000 0.02081 0.02044 2.09324 A6 2.07479 0.00172 0.00000 0.00185 0.00200 2.07679 A7 2.05579 -0.00085 0.00000 0.01090 0.00940 2.06520 A8 1.69291 0.00160 0.00000 -0.02950 -0.02915 1.66377 A9 2.20177 0.00085 0.00000 0.00165 -0.00171 2.20006 A10 1.87217 0.00218 0.00000 -0.01758 -0.01756 1.85461 A11 2.02532 -0.00017 0.00000 -0.00966 -0.01165 2.01366 A12 1.18717 0.00250 0.00000 -0.05939 -0.05901 1.12816 A13 2.03913 -0.00048 0.00000 0.00064 0.00077 2.03990 A14 1.76735 0.00114 0.00000 0.02048 0.02080 1.78815 A15 2.01113 -0.00329 0.00000 -0.00668 -0.00710 2.00403 A16 1.88315 0.00243 0.00000 -0.01447 -0.01466 1.86849 A17 1.93391 -0.00156 0.00000 -0.00629 -0.00624 1.92767 A18 1.79906 0.00326 0.00000 0.00950 0.00947 1.80853 A19 1.82846 0.00740 0.00000 0.01439 0.01440 1.84286 A20 1.88224 -0.00153 0.00000 -0.01250 -0.01242 1.86982 A21 1.77204 -0.00050 0.00000 -0.01816 -0.01834 1.75370 A22 1.98413 -0.00399 0.00000 -0.00042 -0.00053 1.98360 A23 2.04522 -0.00098 0.00000 0.00840 0.00864 2.05386 A24 1.92865 0.00049 0.00000 0.00447 0.00428 1.93293 A25 1.68143 0.00007 0.00000 -0.01399 -0.01447 1.66696 A26 1.33462 0.00310 0.00000 -0.05934 -0.05967 1.27495 A27 1.49619 0.00523 0.00000 -0.01731 -0.01672 1.47946 A28 2.18128 0.00004 0.00000 -0.01363 -0.01559 2.16569 A29 2.08947 -0.00059 0.00000 0.01439 0.01356 2.10303 A30 1.99107 0.00232 0.00000 -0.02035 -0.02192 1.96915 D1 -0.08557 0.00116 0.00000 0.00540 0.00557 -0.08000 D2 2.73156 0.00223 0.00000 0.02551 0.02572 2.75728 D3 -3.08699 0.00295 0.00000 -0.00507 -0.00498 -3.09197 D4 -0.26986 0.00403 0.00000 0.01504 0.01517 -0.25469 D5 -0.21565 0.00240 0.00000 -0.06452 -0.06442 -0.28007 D6 -2.20093 -0.00089 0.00000 -0.02905 -0.02868 -2.22961 D7 2.89840 -0.00505 0.00000 0.06722 0.06714 2.96554 D8 2.78437 0.00070 0.00000 -0.05380 -0.05364 2.73073 D9 0.79909 -0.00259 0.00000 -0.01833 -0.01789 0.78120 D10 -0.38477 -0.00675 0.00000 0.07794 0.07793 -0.30684 D11 -3.12520 -0.00056 0.00000 -0.03031 -0.03059 3.12739 D12 -1.08554 0.00293 0.00000 -0.03396 -0.03415 -1.11970 D13 0.84163 0.00613 0.00000 -0.01361 -0.01381 0.82782 D14 -0.30528 0.00020 0.00000 -0.01395 -0.01393 -0.31921 D15 1.73437 0.00370 0.00000 -0.01760 -0.01749 1.71689 D16 -2.62164 0.00690 0.00000 0.00276 0.00286 -2.61878 D17 -0.12751 -0.00234 0.00000 -0.00487 -0.00545 -0.13295 D18 2.04557 -0.00241 0.00000 -0.01406 -0.01432 2.03125 D19 -2.21254 -0.00219 0.00000 -0.01820 -0.01841 -2.23095 D20 -2.25693 -0.00285 0.00000 0.00216 0.00209 -2.25484 D21 -0.08385 -0.00292 0.00000 -0.00703 -0.00678 -0.09063 D22 1.94123 -0.00270 0.00000 -0.01117 -0.01088 1.93035 D23 2.07610 -0.00243 0.00000 0.01757 0.01774 2.09384 D24 -2.03401 -0.00250 0.00000 0.00838 0.00887 -2.02513 D25 -0.00893 -0.00228 0.00000 0.00424 0.00478 -0.00415 D26 1.69772 -0.00406 0.00000 -0.00651 -0.00672 1.69100 D27 -0.42133 -0.00262 0.00000 -0.00745 -0.00747 -0.42880 D28 -2.44908 -0.00235 0.00000 0.00070 0.00053 -2.44856 D29 -2.43474 -0.00293 0.00000 -0.00171 -0.00184 -2.43658 D30 1.72939 -0.00149 0.00000 -0.00264 -0.00259 1.72680 D31 -0.29836 -0.00121 0.00000 0.00551 0.00540 -0.29295 D32 -0.38797 -0.00209 0.00000 -0.01044 -0.01067 -0.39864 D33 -2.50702 -0.00065 0.00000 -0.01138 -0.01142 -2.51844 D34 1.74841 -0.00038 0.00000 -0.00323 -0.00342 1.74499 D35 -0.87580 0.00202 0.00000 0.03150 0.03150 -0.84430 D36 -2.23543 -0.00181 0.00000 0.11314 0.11288 -2.12255 D37 0.67205 0.00804 0.00000 0.00495 0.00490 0.67695 D38 1.17481 0.00274 0.00000 0.02522 0.02526 1.20007 D39 -0.18482 -0.00109 0.00000 0.10686 0.10663 -0.07818 D40 2.72265 0.00876 0.00000 -0.00133 -0.00134 2.72131 D41 -2.82313 -0.00175 0.00000 0.04020 0.04025 -2.78289 D42 2.10043 -0.00558 0.00000 0.12184 0.12162 2.22205 D43 -1.27529 0.00427 0.00000 0.01365 0.01365 -1.26164 Item Value Threshold Converged? Maximum Force 0.014129 0.000450 NO RMS Force 0.003594 0.000300 NO Maximum Displacement 0.120870 0.001800 NO RMS Displacement 0.037224 0.001200 NO Predicted change in Energy= 6.148130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626665 -0.523354 -0.249830 2 1 0 2.907440 -1.031972 -1.193691 3 6 0 3.282903 0.666561 0.031219 4 1 0 4.086390 0.999221 -0.641430 5 6 0 1.579416 -1.037374 0.454513 6 1 0 0.906216 -1.737397 -0.051798 7 6 0 2.690924 1.616100 0.931280 8 1 0 3.265785 2.544315 1.130677 9 6 0 1.274463 2.073828 0.102892 10 6 0 0.246039 1.281379 0.645842 11 1 0 1.455233 1.890334 -0.984671 12 1 0 1.256082 3.167568 0.321423 13 1 0 -0.376171 0.604492 0.061642 14 1 0 0.220558 1.063329 1.715265 15 1 0 1.283230 -0.751573 1.462395 16 1 0 2.308553 1.181713 1.885582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108332 0.000000 3 C 1.387636 2.127531 0.000000 4 H 2.145316 2.412604 1.099414 0.000000 5 C 1.362735 2.116661 2.446311 3.410825 0.000000 6 H 2.114962 2.409656 3.381501 4.236774 1.095255 7 C 2.444670 3.402156 1.436027 2.191183 2.916107 8 H 3.424159 4.280295 2.176020 2.490196 4.016159 9 C 2.949274 3.740820 2.453440 3.100924 3.145824 10 C 3.118760 3.977251 3.158845 4.060169 2.681625 11 H 2.781750 3.269934 2.422815 2.799086 3.264682 12 H 3.978408 4.760115 3.232222 3.693164 4.219454 13 H 3.222743 3.877625 3.659726 4.534817 2.583484 14 H 3.488339 4.480139 3.517299 4.527999 2.801597 15 H 2.188291 3.125936 2.838672 3.917788 1.088684 16 H 2.751078 3.839399 2.157174 3.095124 2.739332 6 7 8 9 10 6 H 0.000000 7 C 3.923974 0.000000 8 H 5.029799 1.109869 0.000000 9 C 3.832098 1.703556 2.289773 0.000000 10 C 3.167892 2.484144 3.308918 1.407276 0.000000 11 H 3.785777 2.296302 2.860155 1.117650 2.119327 12 H 4.931570 2.199489 2.254383 1.115509 2.164057 13 H 2.672420 3.344650 4.262580 2.210258 1.089316 14 H 3.381820 2.650074 3.436345 2.175217 1.091724 15 H 1.845743 2.805274 3.860498 3.135477 2.423926 16 H 3.773751 1.116060 1.828349 2.245706 2.408496 11 12 13 14 15 11 H 0.000000 12 H 1.837626 0.000000 13 H 2.470264 3.049769 0.000000 14 H 3.081885 2.728173 1.816889 0.000000 15 H 3.605190 4.081939 2.560201 2.118274 0.000000 16 H 3.077117 2.738231 3.296617 2.098272 2.228895 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 -1.505238 -0.154800 -0.279797 2 1 0 -2.257392 -0.269175 -1.085765 3 6 0 -0.673027 -1.241320 -0.050820 4 1 0 -0.847472 -2.169247 -0.614053 5 6 0 -1.382600 1.073886 0.296690 6 1 0 -1.817423 1.936141 -0.220057 7 6 0 0.592341 -1.050000 0.600652 8 1 0 1.211148 -1.955526 0.770678 9 6 0 1.433754 -0.071349 -0.511269 10 6 0 1.270465 1.248889 -0.052211 11 1 0 0.983850 -0.254967 -1.517755 12 1 0 2.452856 -0.520283 -0.446073 13 1 0 0.819531 2.047983 -0.639336 14 1 0 1.295701 1.470981 1.016386 15 1 0 -0.808911 1.307178 1.192061 16 1 0 0.553937 -0.424914 1.524439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8148495 3.4982069 2.3995955 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 142.3683686298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000161 0.005474 0.003867 Ang= -0.77 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) = 0.143755808602 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0067 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 0.006612806 -0.006277279 -0.005405057 2 1 0.001680543 -0.001085051 0.001289326 3 6 -0.005256405 0.014625641 0.004459524 4 1 0.001762394 -0.000103165 0.002607365 5 6 -0.022493445 0.019378558 -0.005668447 6 1 0.000908489 -0.007550867 0.003476123 7 6 -0.003728223 -0.005700071 -0.012242486 8 1 0.001380131 -0.000998451 -0.002268325 9 6 0.009265249 0.001330118 0.010770347 10 6 0.016562327 -0.031489028 -0.004277084 11 1 -0.002762738 0.004399878 -0.000822936 12 1 -0.000327853 -0.001230831 0.001807375 13 1 -0.003619493 0.003167060 -0.006833295 14 1 -0.009204612 0.011335743 0.006267160 15 1 0.005142895 -0.001730065 0.005709545 16 1 0.004077936 0.001927810 0.001130866 ------------------------------------------------------------------- Cartesian Forces: Max 0.031489028 RMS 0.008543439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011699922 RMS 0.003348168 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02424 0.00098 0.01065 0.01557 0.01705 Eigenvalues --- 0.01992 0.02213 0.02519 0.03197 0.03593 Eigenvalues --- 0.03853 0.04483 0.04837 0.04992 0.05274 Eigenvalues --- 0.05541 0.05726 0.06139 0.06207 0.07594 Eigenvalues --- 0.07967 0.09586 0.09931 0.10357 0.11610 Eigenvalues --- 0.14740 0.18488 0.25516 0.37866 0.38928 Eigenvalues --- 0.39408 0.39568 0.39693 0.40017 0.40637 Eigenvalues --- 0.41528 0.42053 0.43121 0.45126 0.46701 Eigenvalues --- 0.59753 0.82093 Eigenvectors required to have negative eigenvalues: R7 D42 R10 D10 D7 1 -0.66172 -0.29444 -0.27549 -0.23911 -0.22643 D36 D39 A12 A26 D13 1 -0.18854 -0.16392 0.14719 0.13960 0.13667 RFO step: Lambda0=7.789819186D-03 Lambda=-9.88354486D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.06402814 RMS(Int)= 0.00306943 Iteration 2 RMS(Cart)= 0.00303148 RMS(Int)= 0.00056724 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00056720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09444 -0.00017 0.00000 -0.00035 -0.00035 2.09410 R2 2.62225 0.00713 0.00000 0.02585 0.02578 2.64803 R3 2.57520 0.00994 0.00000 -0.01776 -0.01751 2.55768 R4 2.07759 -0.00034 0.00000 0.00219 0.00219 2.07978 R5 2.71370 -0.01170 0.00000 -0.05920 -0.05947 2.65423 R6 2.06973 0.00266 0.00000 0.00196 0.00196 2.07169 R7 5.06754 -0.01096 0.00000 0.21390 0.21389 5.28143 R8 2.05731 0.00343 0.00000 0.01225 0.01225 2.06957 R9 2.09735 -0.00053 0.00000 -0.00028 -0.00028 2.09707 R10 3.21925 -0.00780 0.00000 0.07907 0.07930 3.29855 R11 2.10905 -0.00118 0.00000 -0.00577 -0.00577 2.10328 R12 2.65937 0.00370 0.00000 -0.02120 -0.02137 2.63800 R13 2.11205 -0.00037 0.00000 -0.00673 -0.00673 2.10533 R14 2.10801 -0.00085 0.00000 -0.00228 -0.00228 2.10573 R15 2.05851 0.00376 0.00000 0.01128 0.01128 2.06979 R16 2.06306 0.00409 0.00000 0.00175 0.00175 2.06481 A1 2.03330 -0.00011 0.00000 -0.00928 -0.00917 2.02414 A2 2.05076 0.00016 0.00000 0.01311 0.01331 2.06407 A3 2.19223 -0.00013 0.00000 -0.00188 -0.00234 2.18989 A4 2.07279 0.00044 0.00000 -0.01307 -0.01274 2.06005 A5 2.09324 0.00018 0.00000 0.02763 0.02641 2.11966 A6 2.07679 -0.00026 0.00000 -0.00501 -0.00480 2.07199 A7 2.06520 0.00004 0.00000 0.02638 0.02650 2.09170 A8 1.66377 -0.00059 0.00000 -0.03886 -0.03835 1.62542 A9 2.20006 -0.00006 0.00000 -0.01618 -0.01832 2.18175 A10 1.85461 0.00489 0.00000 0.05694 0.05661 1.91121 A11 2.01366 0.00065 0.00000 -0.01334 -0.01184 2.00182 A12 1.12816 0.00205 0.00000 -0.05102 -0.05150 1.07666 A13 2.03990 -0.00123 0.00000 0.00522 0.00521 2.04511 A14 1.78815 0.00074 0.00000 0.00650 0.00644 1.79459 A15 2.00403 -0.00074 0.00000 0.04306 0.04262 2.04665 A16 1.86849 0.00139 0.00000 -0.02874 -0.02896 1.83953 A17 1.92767 -0.00041 0.00000 0.00459 0.00285 1.93052 A18 1.80853 0.00089 0.00000 -0.04526 -0.04510 1.76343 A19 1.84286 0.00510 0.00000 0.00514 0.00488 1.84774 A20 1.86982 -0.00113 0.00000 0.00747 0.00755 1.87737 A21 1.75370 -0.00083 0.00000 -0.06767 -0.06775 1.68595 A22 1.98360 -0.00188 0.00000 0.01850 0.01792 2.00152 A23 2.05386 -0.00097 0.00000 0.00986 0.00940 2.06327 A24 1.93293 0.00021 0.00000 0.01437 0.01384 1.94676 A25 1.66696 0.00045 0.00000 0.00973 0.00842 1.67538 A26 1.27495 0.00227 0.00000 -0.06210 -0.06247 1.21248 A27 1.47946 0.00532 0.00000 0.05181 0.05143 1.53089 A28 2.16569 0.00005 0.00000 -0.04324 -0.04329 2.12240 A29 2.10303 -0.00053 0.00000 0.03062 0.02991 2.13294 A30 1.96915 0.00292 0.00000 0.01284 0.01367 1.98282 D1 -0.08000 0.00099 0.00000 0.01003 0.00976 -0.07024 D2 2.75728 0.00228 0.00000 0.04407 0.04361 2.80089 D3 -3.09197 0.00172 0.00000 -0.00905 -0.00917 -3.10113 D4 -0.25469 0.00301 0.00000 0.02500 0.02468 -0.23000 D5 -0.28007 0.00394 0.00000 0.04054 0.04041 -0.23966 D6 -2.22961 -0.00147 0.00000 -0.01090 -0.01086 -2.24047 D7 2.96554 -0.00363 0.00000 0.07932 0.07870 3.04424 D8 2.73073 0.00318 0.00000 0.05828 0.05820 2.78893 D9 0.78120 -0.00223 0.00000 0.00684 0.00693 0.78813 D10 -0.30684 -0.00439 0.00000 0.09706 0.09649 -0.21035 D11 3.12739 -0.00021 0.00000 -0.03394 -0.03379 3.09360 D12 -1.11970 0.00139 0.00000 -0.06222 -0.06240 -1.18210 D13 0.82782 0.00255 0.00000 -0.09369 -0.09414 0.73368 D14 -0.31921 0.00121 0.00000 -0.00120 -0.00104 -0.32025 D15 1.71689 0.00280 0.00000 -0.02948 -0.02965 1.68724 D16 -2.61878 0.00397 0.00000 -0.06095 -0.06139 -2.68017 D17 -0.13295 -0.00150 0.00000 -0.04704 -0.04771 -0.18066 D18 2.03125 -0.00179 0.00000 -0.08981 -0.09033 1.94092 D19 -2.23095 -0.00126 0.00000 -0.08038 -0.08167 -2.31262 D20 -2.25484 -0.00272 0.00000 -0.07647 -0.07673 -2.33157 D21 -0.09063 -0.00300 0.00000 -0.11923 -0.11935 -0.20998 D22 1.93035 -0.00247 0.00000 -0.10981 -0.11069 1.81966 D23 2.09384 -0.00177 0.00000 -0.03232 -0.03100 2.06284 D24 -2.02513 -0.00205 0.00000 -0.07509 -0.07362 -2.09876 D25 -0.00415 -0.00152 0.00000 -0.06566 -0.06496 -0.06911 D26 1.69100 -0.00129 0.00000 -0.02408 -0.02482 1.66618 D27 -0.42880 -0.00123 0.00000 -0.05225 -0.05253 -0.48133 D28 -2.44856 -0.00071 0.00000 -0.04159 -0.04178 -2.49033 D29 -2.43658 -0.00167 0.00000 -0.02821 -0.02902 -2.46561 D30 1.72680 -0.00161 0.00000 -0.05638 -0.05674 1.67006 D31 -0.29295 -0.00108 0.00000 -0.04572 -0.04598 -0.33893 D32 -0.39864 -0.00112 0.00000 -0.05636 -0.05641 -0.45505 D33 -2.51844 -0.00106 0.00000 -0.08453 -0.08413 -2.60257 D34 1.74499 -0.00054 0.00000 -0.07387 -0.07337 1.67162 D35 -0.84430 0.00115 0.00000 0.06391 0.06346 -0.78084 D36 -2.12255 -0.00190 0.00000 0.12811 0.12789 -1.99465 D37 0.67695 0.00757 0.00000 0.13189 0.13173 0.80868 D38 1.20007 0.00201 0.00000 0.08621 0.08587 1.28594 D39 -0.07818 -0.00105 0.00000 0.15042 0.15031 0.07212 D40 2.72131 0.00842 0.00000 0.15420 0.15414 2.87545 D41 -2.78289 -0.00075 0.00000 0.13912 0.13904 -2.64385 D42 2.22205 -0.00380 0.00000 0.20332 0.20347 2.42552 D43 -1.26164 0.00567 0.00000 0.20710 0.20731 -1.05434 Item Value Threshold Converged? Maximum Force 0.011700 0.000450 NO RMS Force 0.003348 0.000300 NO Maximum Displacement 0.237728 0.001800 NO RMS Displacement 0.064850 0.001200 NO Predicted change in Energy=-1.754988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624782 -0.556873 -0.253449 2 1 0 2.920489 -1.059766 -1.195599 3 6 0 3.254166 0.666428 0.012976 4 1 0 4.035927 1.008118 -0.682265 5 6 0 1.618256 -1.096838 0.472649 6 1 0 0.973777 -1.863197 0.026341 7 6 0 2.708784 1.588601 0.921238 8 1 0 3.289693 2.514276 1.113992 9 6 0 1.253851 2.114394 0.112817 10 6 0 0.225172 1.321285 0.624214 11 1 0 1.421485 2.008804 -0.983517 12 1 0 1.306874 3.180072 0.434055 13 1 0 -0.314838 0.605670 -0.005022 14 1 0 0.109234 1.137003 1.694952 15 1 0 1.295180 -0.744400 1.457943 16 1 0 2.290893 1.183595 1.869985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108148 0.000000 3 C 1.401275 2.133481 0.000000 4 H 2.150444 2.404965 1.100574 0.000000 5 C 1.353467 2.116658 2.448797 3.407315 0.000000 6 H 2.123813 2.434816 3.405783 4.257151 1.096290 7 C 2.447448 3.397009 1.404558 2.160900 2.932928 8 H 3.426946 4.271335 2.151288 2.460064 4.030529 9 C 3.024776 3.816403 2.471403 3.097733 3.251812 10 C 3.171103 4.030615 3.158679 4.040645 2.794812 11 H 2.926366 3.421712 2.480663 2.815569 3.435717 12 H 4.021728 4.820348 3.207437 3.662142 4.288403 13 H 3.170897 3.828642 3.569566 4.421513 2.619839 14 H 3.604644 4.591758 3.597371 4.592024 2.959935 15 H 2.175286 3.127678 2.813537 3.894034 1.095168 16 H 2.765806 3.850567 2.154956 3.096758 2.757782 6 7 8 9 10 6 H 0.000000 7 C 3.965602 0.000000 8 H 5.070377 1.109722 0.000000 9 C 3.988377 1.745518 2.303673 0.000000 10 C 3.325476 2.515554 3.324816 1.395968 0.000000 11 H 4.026493 2.337050 2.853988 1.114091 2.118642 12 H 5.070675 2.176115 2.199356 1.114305 2.159010 13 H 2.785107 3.311556 4.229375 2.179660 1.095287 14 H 3.540183 2.749589 3.514216 2.183711 1.092649 15 H 1.845127 2.780147 3.836059 3.159711 2.471250 16 H 3.796941 1.113006 1.827522 2.242651 2.416218 11 12 13 14 15 11 H 0.000000 12 H 1.842421 0.000000 13 H 2.437428 3.074131 0.000000 14 H 3.107448 2.682971 1.830864 0.000000 15 H 3.681957 4.055854 2.560295 2.236586 0.000000 16 H 3.095046 2.648793 3.261822 2.189166 2.208707 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 -1.524350 -0.172225 -0.296314 2 1 0 -2.263833 -0.322491 -1.107841 3 6 0 -0.637268 -1.233129 -0.070168 4 1 0 -0.774001 -2.155322 -0.655083 5 6 0 -1.468162 1.039942 0.303160 6 1 0 -1.972046 1.899048 -0.154976 7 6 0 0.573328 -1.042481 0.616049 8 1 0 1.200391 -1.940077 0.796592 9 6 0 1.491900 -0.049733 -0.487360 10 6 0 1.291944 1.267949 -0.072076 11 1 0 1.132801 -0.272124 -1.518276 12 1 0 2.482289 -0.520201 -0.288700 13 1 0 0.758225 1.992002 -0.697010 14 1 0 1.365791 1.565624 0.976646 15 1 0 -0.844565 1.283934 1.169756 16 1 0 0.550587 -0.392332 1.519139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8538665 3.3440360 2.3368439 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 141.7886455069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.002516 0.006472 -0.008451 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.141303380453 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0066 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 0.002658863 -0.008723810 -0.004669626 2 1 0.000888863 -0.000596414 0.001187713 3 6 0.000742817 0.008348420 -0.000316850 4 1 0.001511475 -0.000691624 0.001075640 5 6 -0.017067178 0.013656721 -0.003963542 6 1 0.002906049 -0.006414104 0.003184844 7 6 0.006215100 -0.003994163 0.002443586 8 1 0.000665670 0.000011914 -0.002149458 9 6 -0.012779032 0.004764737 0.005053018 10 6 0.016960455 -0.020412538 -0.007634015 11 1 -0.000532156 0.003085357 0.000505444 12 1 -0.000192758 -0.000891008 0.001379806 13 1 -0.001926897 0.002363936 -0.002507278 14 1 -0.007400354 0.010453373 0.002995304 15 1 0.004389572 -0.001209670 0.002141965 16 1 0.002959513 0.000248873 0.001273450 ------------------------------------------------------------------- Cartesian Forces: Max 0.020412538 RMS 0.006474231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008113106 RMS 0.002440791 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02756 -0.00183 0.01055 0.01545 0.01760 Eigenvalues --- 0.01901 0.02364 0.02701 0.03181 0.03525 Eigenvalues --- 0.03767 0.04498 0.04825 0.04954 0.05258 Eigenvalues --- 0.05400 0.05694 0.06104 0.06145 0.07581 Eigenvalues --- 0.07911 0.09670 0.09935 0.10373 0.11709 Eigenvalues --- 0.14740 0.18527 0.25390 0.37897 0.38926 Eigenvalues --- 0.39407 0.39568 0.39694 0.40010 0.40638 Eigenvalues --- 0.41529 0.42050 0.43120 0.45149 0.46696 Eigenvalues --- 0.59833 0.82083 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D7 1 -0.61072 -0.37934 -0.29380 -0.22312 -0.20216 D36 D13 D43 D41 A26 1 -0.18007 0.15651 -0.14172 -0.13262 0.13172 RFO step: Lambda0=1.037453430D-04 Lambda=-1.35561838D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.06913227 RMS(Int)= 0.00535454 Iteration 2 RMS(Cart)= 0.00410023 RMS(Int)= 0.00140908 Iteration 3 RMS(Cart)= 0.00003077 RMS(Int)= 0.00140873 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09410 -0.00050 0.00000 -0.00414 -0.00414 2.08996 R2 2.64803 0.00811 0.00000 0.01078 0.01010 2.65813 R3 2.55768 0.00548 0.00000 -0.00320 -0.00364 2.55404 R4 2.07978 0.00018 0.00000 -0.00015 -0.00015 2.07963 R5 2.65423 -0.00052 0.00000 -0.00619 -0.00655 2.64768 R6 2.07169 0.00148 0.00000 0.00175 0.00175 2.07343 R7 5.28143 -0.00409 0.00000 -0.16315 -0.16253 5.11890 R8 2.06957 0.00024 0.00000 0.00291 0.00291 2.07248 R9 2.09707 -0.00001 0.00000 -0.00696 -0.00696 2.09011 R10 3.29855 0.00773 0.00000 0.17975 0.17950 3.47805 R11 2.10328 -0.00012 0.00000 -0.00745 -0.00745 2.09583 R12 2.63800 -0.00439 0.00000 -0.02808 -0.02748 2.61052 R13 2.10533 -0.00087 0.00000 -0.01175 -0.01175 2.09358 R14 2.10573 -0.00046 0.00000 -0.00705 -0.00705 2.09868 R15 2.06979 0.00085 0.00000 0.00155 0.00155 2.07135 R16 2.06481 0.00196 0.00000 0.00264 0.00264 2.06745 A1 2.02414 0.00067 0.00000 0.01278 0.01256 2.03669 A2 2.06407 0.00022 0.00000 0.00965 0.00937 2.07343 A3 2.18989 -0.00092 0.00000 -0.02133 -0.02097 2.16892 A4 2.06005 -0.00001 0.00000 0.00470 0.00431 2.06437 A5 2.11966 -0.00130 0.00000 -0.01165 -0.01222 2.10744 A6 2.07199 0.00158 0.00000 0.01429 0.01465 2.08664 A7 2.09170 -0.00050 0.00000 0.00348 0.00169 2.09339 A8 1.62542 0.00107 0.00000 0.01023 0.00837 1.63379 A9 2.18175 0.00046 0.00000 0.00762 0.00541 2.18715 A10 1.91121 0.00366 0.00000 0.02348 0.02498 1.93619 A11 2.00182 0.00084 0.00000 0.00278 0.00068 2.00250 A12 1.07666 0.00122 0.00000 0.06494 0.06512 1.14178 A13 2.04511 -0.00014 0.00000 0.02337 0.02180 2.06691 A14 1.79459 -0.00016 0.00000 -0.02344 -0.02405 1.77054 A15 2.04665 -0.00111 0.00000 0.01682 0.01620 2.06285 A16 1.83953 0.00084 0.00000 -0.03378 -0.03173 1.80780 A17 1.93052 0.00004 0.00000 0.02415 0.02259 1.95311 A18 1.76343 0.00103 0.00000 -0.03112 -0.03225 1.73118 A19 1.84774 0.00219 0.00000 -0.01413 -0.01727 1.83047 A20 1.87737 -0.00201 0.00000 -0.03415 -0.03258 1.84479 A21 1.68595 0.00070 0.00000 -0.04540 -0.04376 1.64219 A22 2.00152 -0.00032 0.00000 0.03203 0.03220 2.03373 A23 2.06327 -0.00030 0.00000 0.01923 0.01774 2.08101 A24 1.94676 -0.00012 0.00000 0.01701 0.01440 1.96116 A25 1.67538 0.00242 0.00000 0.07615 0.07522 1.75060 A26 1.21248 0.00079 0.00000 0.03296 0.03249 1.24496 A27 1.53089 0.00367 0.00000 0.04789 0.04798 1.57887 A28 2.12240 0.00187 0.00000 0.02651 0.02244 2.14484 A29 2.13294 -0.00160 0.00000 0.00164 -0.00498 2.12796 A30 1.98282 0.00180 0.00000 0.02226 0.01873 2.00155 D1 -0.07024 0.00152 0.00000 0.02451 0.02526 -0.04499 D2 2.80089 0.00291 0.00000 0.05765 0.05750 2.85839 D3 -3.10113 0.00181 0.00000 0.01163 0.01368 -3.08745 D4 -0.23000 0.00320 0.00000 0.04478 0.04593 -0.18407 D5 -0.23966 0.00455 0.00000 0.07418 0.07423 -0.16543 D6 -2.24047 -0.00037 0.00000 0.03823 0.03802 -2.20244 D7 3.04424 -0.00260 0.00000 -0.05013 -0.04942 2.99483 D8 2.78893 0.00427 0.00000 0.08744 0.08616 2.87509 D9 0.78813 -0.00065 0.00000 0.05149 0.04995 0.83808 D10 -0.21035 -0.00288 0.00000 -0.03687 -0.03749 -0.24784 D11 3.09360 0.00031 0.00000 0.00546 0.00732 3.10092 D12 -1.18210 0.00116 0.00000 -0.04028 -0.03744 -1.21954 D13 0.73368 0.00181 0.00000 -0.08529 -0.08466 0.64901 D14 -0.32025 0.00147 0.00000 0.03734 0.03835 -0.28189 D15 1.68724 0.00231 0.00000 -0.00839 -0.00641 1.68083 D16 -2.68017 0.00297 0.00000 -0.05340 -0.05363 -2.73380 D17 -0.18066 -0.00154 0.00000 -0.09920 -0.10125 -0.28191 D18 1.94092 -0.00052 0.00000 -0.10283 -0.10381 1.83711 D19 -2.31262 -0.00034 0.00000 -0.10702 -0.10926 -2.42187 D20 -2.33157 -0.00256 0.00000 -0.11471 -0.11505 -2.44661 D21 -0.20998 -0.00155 0.00000 -0.11834 -0.11761 -0.32760 D22 1.81966 -0.00137 0.00000 -0.12254 -0.12306 1.69661 D23 2.06284 -0.00212 0.00000 -0.12005 -0.12031 1.94253 D24 -2.09876 -0.00110 0.00000 -0.12367 -0.12288 -2.22164 D25 -0.06911 -0.00092 0.00000 -0.12787 -0.12832 -0.19744 D26 1.66618 -0.00161 0.00000 -0.08874 -0.08832 1.57786 D27 -0.48133 -0.00137 0.00000 -0.10005 -0.09953 -0.58086 D28 -2.49033 -0.00096 0.00000 -0.09074 -0.09078 -2.58112 D29 -2.46561 -0.00147 0.00000 -0.08881 -0.08832 -2.55392 D30 1.67006 -0.00123 0.00000 -0.10012 -0.09952 1.57054 D31 -0.33893 -0.00083 0.00000 -0.09081 -0.09078 -0.42971 D32 -0.45505 -0.00073 0.00000 -0.08640 -0.08594 -0.54100 D33 -2.60257 -0.00049 0.00000 -0.09771 -0.09715 -2.69972 D34 1.67162 -0.00009 0.00000 -0.08840 -0.08840 1.58321 D35 -0.78084 0.00171 0.00000 0.09904 0.09957 -0.68127 D36 -1.99465 -0.00050 0.00000 0.01623 0.01588 -1.97877 D37 0.80868 0.00742 0.00000 0.20424 0.20407 1.01275 D38 1.28594 0.00052 0.00000 0.06545 0.06531 1.35125 D39 0.07212 -0.00169 0.00000 -0.01736 -0.01838 0.05375 D40 2.87545 0.00622 0.00000 0.17065 0.16981 3.04527 D41 -2.64385 -0.00043 0.00000 0.15491 0.15636 -2.48749 D42 2.42552 -0.00264 0.00000 0.07210 0.07267 2.49818 D43 -1.05434 0.00528 0.00000 0.26011 0.26086 -0.79348 Item Value Threshold Converged? Maximum Force 0.008113 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.259900 0.001800 NO RMS Displacement 0.069298 0.001200 NO Predicted change in Energy=-9.650777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605662 -0.561070 -0.259765 2 1 0 2.871768 -1.090875 -1.193382 3 6 0 3.256250 0.662854 -0.020346 4 1 0 4.015155 0.999928 -0.742515 5 6 0 1.615078 -1.060211 0.512418 6 1 0 0.988728 -1.879522 0.137860 7 6 0 2.761372 1.562699 0.932772 8 1 0 3.324867 2.496247 1.117921 9 6 0 1.216834 2.144544 0.118325 10 6 0 0.237308 1.271722 0.550814 11 1 0 1.433239 2.146337 -0.968207 12 1 0 1.271586 3.161255 0.561808 13 1 0 -0.275148 0.572426 -0.119879 14 1 0 0.014220 1.132689 1.612813 15 1 0 1.351474 -0.702534 1.515091 16 1 0 2.325333 1.150682 1.865584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105960 0.000000 3 C 1.406619 2.144623 0.000000 4 H 2.157878 2.425299 1.100493 0.000000 5 C 1.351541 2.118953 2.438491 3.402852 0.000000 6 H 2.123886 2.437213 3.410331 4.269139 1.097213 7 C 2.440653 3.402084 1.401092 2.166857 2.893155 8 H 3.429645 4.291255 2.159095 2.485295 3.992293 9 C 3.064660 3.863589 2.524649 3.143532 3.253362 10 C 3.102461 3.945183 3.132245 4.002337 2.708807 11 H 3.034224 3.549593 2.534271 2.833986 3.536561 12 H 4.038619 4.870512 3.243424 3.728239 4.235705 13 H 3.098942 3.717803 3.533957 4.356275 2.576482 14 H 3.618141 4.580890 3.660425 4.644640 2.929579 15 H 2.177869 3.130164 2.801790 3.884631 1.096710 16 H 2.743317 3.831507 2.159008 3.111335 2.687670 6 7 8 9 10 6 H 0.000000 7 C 3.952598 0.000000 8 H 5.056225 1.106037 0.000000 9 C 4.030573 1.840507 2.359384 0.000000 10 C 3.265807 2.569331 3.369584 1.381426 0.000000 11 H 4.198632 2.391295 2.837715 1.107875 2.121940 12 H 5.066475 2.216407 2.228780 1.110574 2.154109 13 H 2.770534 3.362911 4.265366 2.180437 1.096109 14 H 3.492645 2.862553 3.614498 2.168784 1.094047 15 H 1.847606 2.730968 3.779448 3.174104 2.463510 16 H 3.735462 1.109065 1.835378 2.295527 2.470449 11 12 13 14 15 11 H 0.000000 12 H 1.843133 0.000000 13 H 2.472943 3.091782 0.000000 14 H 3.114926 2.607807 1.843868 0.000000 15 H 3.780148 3.980451 2.635250 2.272849 0.000000 16 H 3.133294 2.617750 3.322490 2.324964 2.122653 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 -1.514109 -0.141888 -0.326005 2 1 0 -2.251475 -0.239887 -1.144439 3 6 0 -0.648850 -1.231819 -0.121173 4 1 0 -0.779783 -2.126519 -0.748432 5 6 0 -1.424064 1.035373 0.331726 6 1 0 -1.959254 1.915795 -0.045509 7 6 0 0.517795 -1.086854 0.641049 8 1 0 1.150310 -1.978268 0.810237 9 6 0 1.545532 -0.030710 -0.461577 10 6 0 1.240872 1.266030 -0.095537 11 1 0 1.279651 -0.328515 -1.495020 12 1 0 2.505616 -0.477423 -0.126820 13 1 0 0.717462 1.964360 -0.758736 14 1 0 1.382645 1.626848 0.927522 15 1 0 -0.830530 1.212107 1.236854 16 1 0 0.482297 -0.429287 1.533445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7754235 3.3644736 2.3492402 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 141.5888080805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.006209 0.006415 0.002883 Ang= -1.08 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) = 0.131876199044 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0062 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 0.000920654 -0.007874685 -0.002423554 2 1 0.000555463 0.000127795 0.000163399 3 6 -0.003379213 0.016928185 0.008769853 4 1 0.000593609 -0.000371738 0.001246975 5 6 -0.012496082 0.005996079 -0.001882550 6 1 0.001337366 -0.003442392 0.002432870 7 6 0.021750964 -0.014386085 -0.002133525 8 1 -0.000259953 0.000320946 -0.002684873 9 6 -0.023177014 0.005189922 -0.001112151 10 6 0.011838386 -0.010557614 -0.004317033 11 1 0.000979046 0.001518584 -0.000020205 12 1 0.001772130 -0.001908621 0.002447526 13 1 0.001569451 0.000890642 -0.001087445 14 1 -0.005246341 0.006291976 0.000985235 15 1 0.002950368 -0.000109294 -0.000313993 16 1 0.000291166 0.001386297 -0.000070528 ------------------------------------------------------------------- Cartesian Forces: Max 0.023177014 RMS 0.006904414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014181386 RMS 0.002793937 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03183 0.00066 0.01053 0.01539 0.01757 Eigenvalues --- 0.01889 0.02370 0.02842 0.03270 0.03677 Eigenvalues --- 0.03811 0.04550 0.04883 0.05073 0.05318 Eigenvalues --- 0.05395 0.05700 0.06105 0.06348 0.07625 Eigenvalues --- 0.08021 0.09728 0.09944 0.10414 0.12098 Eigenvalues --- 0.14792 0.18673 0.25935 0.38004 0.38930 Eigenvalues --- 0.39409 0.39572 0.39701 0.40076 0.40639 Eigenvalues --- 0.41536 0.42073 0.43125 0.45204 0.46798 Eigenvalues --- 0.60057 0.82804 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D43 D41 1 0.48474 0.45945 0.31206 0.23644 0.19195 D13 D10 D36 D7 D16 1 -0.19064 0.18914 0.17056 0.16910 -0.15679 RFO step: Lambda0=3.079456484D-03 Lambda=-1.22665690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.03293189 RMS(Int)= 0.00741551 Iteration 2 RMS(Cart)= 0.01037602 RMS(Int)= 0.00059491 Iteration 3 RMS(Cart)= 0.00002249 RMS(Int)= 0.00059477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08996 -0.00007 0.00000 -0.00218 -0.00218 2.08778 R2 2.65813 0.00944 0.00000 -0.00748 -0.00708 2.65104 R3 2.55404 0.00445 0.00000 0.01442 0.01426 2.56830 R4 2.07963 -0.00052 0.00000 -0.00126 -0.00126 2.07837 R5 2.64768 -0.01340 0.00000 -0.01274 -0.01219 2.63549 R6 2.07343 0.00098 0.00000 0.00134 0.00134 2.07477 R7 5.11890 -0.00305 0.00000 -0.27162 -0.27182 4.84709 R8 2.07248 -0.00103 0.00000 -0.00208 -0.00208 2.07040 R9 2.09011 -0.00031 0.00000 -0.00307 -0.00307 2.08704 R10 3.47805 0.01418 0.00000 0.05532 0.05507 3.53312 R11 2.09583 -0.00069 0.00000 -0.00030 -0.00030 2.09553 R12 2.61052 -0.00508 0.00000 0.00512 0.00502 2.61554 R13 2.09358 0.00021 0.00000 -0.00169 -0.00169 2.09189 R14 2.09868 -0.00068 0.00000 -0.00359 -0.00359 2.09509 R15 2.07135 -0.00064 0.00000 -0.00294 -0.00294 2.06841 R16 2.06745 0.00123 0.00000 0.00087 0.00087 2.06832 A1 2.03669 -0.00021 0.00000 0.01071 0.01077 2.04747 A2 2.07343 0.00034 0.00000 0.00432 0.00433 2.07777 A3 2.16892 -0.00019 0.00000 -0.01538 -0.01547 2.15345 A4 2.06437 -0.00057 0.00000 0.00866 0.00826 2.07262 A5 2.10744 0.00067 0.00000 -0.01656 -0.01589 2.09155 A6 2.08664 0.00005 0.00000 0.00952 0.00926 2.09590 A7 2.09339 0.00089 0.00000 -0.01045 -0.01050 2.08289 A8 1.63379 -0.00063 0.00000 0.03570 0.03575 1.66954 A9 2.18715 -0.00121 0.00000 0.00761 0.00407 2.19122 A10 1.93619 0.00190 0.00000 -0.02720 -0.02738 1.90881 A11 2.00250 0.00036 0.00000 0.00419 0.00442 2.00692 A12 1.14178 0.00101 0.00000 0.06352 0.06398 1.20576 A13 2.06691 -0.00003 0.00000 0.01278 0.01255 2.07946 A14 1.77054 -0.00067 0.00000 -0.01560 -0.01556 1.75498 A15 2.06285 0.00038 0.00000 0.00134 0.00114 2.06399 A16 1.80780 0.00089 0.00000 0.00113 0.00140 1.80920 A17 1.95311 0.00037 0.00000 0.00558 0.00548 1.95859 A18 1.73118 -0.00132 0.00000 -0.01592 -0.01618 1.71500 A19 1.83047 0.00202 0.00000 -0.00247 -0.00312 1.82735 A20 1.84479 -0.00284 0.00000 -0.01849 -0.01855 1.82624 A21 1.64219 -0.00041 0.00000 -0.00389 -0.00328 1.63891 A22 2.03373 0.00007 0.00000 0.00656 0.00670 2.04042 A23 2.08101 0.00040 0.00000 0.00436 0.00425 2.08526 A24 1.96116 0.00025 0.00000 0.00527 0.00503 1.96619 A25 1.75060 0.00212 0.00000 0.03489 0.03455 1.78514 A26 1.24496 -0.00035 0.00000 0.04090 0.04147 1.28644 A27 1.57887 0.00166 0.00000 0.01359 0.01384 1.59271 A28 2.14484 -0.00001 0.00000 0.00283 0.00052 2.14536 A29 2.12796 -0.00068 0.00000 -0.01397 -0.01490 2.11306 A30 2.00155 0.00116 0.00000 0.02345 0.02242 2.02397 D1 -0.04499 0.00148 0.00000 0.00614 0.00637 -0.03862 D2 2.85839 0.00222 0.00000 0.01522 0.01549 2.87388 D3 -3.08745 0.00207 0.00000 0.00994 0.01023 -3.07723 D4 -0.18407 0.00282 0.00000 0.01902 0.01935 -0.16472 D5 -0.16543 0.00281 0.00000 0.01605 0.01612 -0.14931 D6 -2.20244 0.00062 0.00000 0.02855 0.02901 -2.17344 D7 2.99483 -0.00053 0.00000 -0.07672 -0.07675 2.91808 D8 2.87509 0.00217 0.00000 0.01248 0.01251 2.88760 D9 0.83808 -0.00001 0.00000 0.02498 0.02540 0.86348 D10 -0.24784 -0.00117 0.00000 -0.08029 -0.08036 -0.32819 D11 3.10092 0.00150 0.00000 0.02953 0.02968 3.13060 D12 -1.21954 0.00213 0.00000 0.02613 0.02638 -1.19317 D13 0.64901 0.00027 0.00000 -0.00212 -0.00206 0.64696 D14 -0.28189 0.00217 0.00000 0.03854 0.03873 -0.24316 D15 1.68083 0.00280 0.00000 0.03514 0.03543 1.71625 D16 -2.73380 0.00095 0.00000 0.00690 0.00700 -2.72681 D17 -0.28191 0.00056 0.00000 -0.03129 -0.03213 -0.31404 D18 1.83711 -0.00006 0.00000 -0.03797 -0.03837 1.79874 D19 -2.42187 0.00062 0.00000 -0.02438 -0.02518 -2.44706 D20 -2.44661 -0.00076 0.00000 -0.02847 -0.02870 -2.47532 D21 -0.32760 -0.00138 0.00000 -0.03515 -0.03494 -0.36253 D22 1.69661 -0.00070 0.00000 -0.02155 -0.02175 1.67485 D23 1.94253 -0.00075 0.00000 -0.05872 -0.05772 1.88481 D24 -2.22164 -0.00137 0.00000 -0.06541 -0.06395 -2.28559 D25 -0.19744 -0.00069 0.00000 -0.05181 -0.05077 -0.24820 D26 1.57786 -0.00132 0.00000 -0.03989 -0.03967 1.53819 D27 -0.58086 -0.00100 0.00000 -0.03683 -0.03659 -0.61745 D28 -2.58112 -0.00054 0.00000 -0.03725 -0.03709 -2.61820 D29 -2.55392 -0.00128 0.00000 -0.03191 -0.03182 -2.58574 D30 1.57054 -0.00096 0.00000 -0.02885 -0.02873 1.54181 D31 -0.42971 -0.00050 0.00000 -0.02927 -0.02923 -0.45894 D32 -0.54100 -0.00107 0.00000 -0.03108 -0.03109 -0.57208 D33 -2.69972 -0.00076 0.00000 -0.02802 -0.02800 -2.72772 D34 1.58321 -0.00029 0.00000 -0.02844 -0.02850 1.55471 D35 -0.68127 0.00202 0.00000 0.02693 0.02777 -0.65350 D36 -1.97877 0.00112 0.00000 -0.04346 -0.04305 -2.02182 D37 1.01275 0.00522 0.00000 0.06237 0.06256 1.07530 D38 1.35125 -0.00008 0.00000 0.00581 0.00619 1.35744 D39 0.05375 -0.00098 0.00000 -0.06458 -0.06462 -0.01088 D40 3.04527 0.00312 0.00000 0.04125 0.04098 3.08624 D41 -2.48749 0.00107 0.00000 0.03146 0.03204 -2.45545 D42 2.49818 0.00017 0.00000 -0.03893 -0.03877 2.45941 D43 -0.79348 0.00427 0.00000 0.06691 0.06683 -0.72665 Item Value Threshold Converged? Maximum Force 0.014181 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.143549 0.001800 NO RMS Displacement 0.039935 0.001200 NO Predicted change in Energy=-3.883049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592359 -0.536632 -0.262108 2 1 0 2.838498 -1.084735 -1.189252 3 6 0 3.271077 0.668470 -0.027336 4 1 0 4.036061 0.993788 -0.747463 5 6 0 1.581742 -0.991281 0.524696 6 1 0 0.939533 -1.803559 0.159727 7 6 0 2.793038 1.558074 0.934490 8 1 0 3.342189 2.498673 1.117353 9 6 0 1.207843 2.123462 0.120193 10 6 0 0.256395 1.204739 0.528095 11 1 0 1.444032 2.153603 -0.960875 12 1 0 1.234677 3.126709 0.591293 13 1 0 -0.260388 0.535268 -0.166736 14 1 0 0.007926 1.081160 1.586839 15 1 0 1.373925 -0.661463 1.548605 16 1 0 2.354820 1.140894 1.863789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104807 0.000000 3 C 1.402870 2.147301 0.000000 4 H 2.159173 2.439179 1.099825 0.000000 5 C 1.359086 2.127390 2.431741 3.403318 0.000000 6 H 2.124825 2.437728 3.403236 4.270436 1.097920 7 C 2.420726 3.390692 1.394642 2.166216 2.852084 8 H 3.417343 4.291264 2.159864 2.494729 3.953504 9 C 3.023101 3.829649 2.528972 3.166671 3.163076 10 C 3.018861 3.854638 3.111976 3.994674 2.564968 11 H 3.007373 3.533203 2.532826 2.847688 3.480830 12 H 3.998957 4.845498 3.251548 3.766878 4.133126 13 H 3.048972 3.643219 3.536725 4.359697 2.490356 14 H 3.565831 4.517734 3.663881 4.656444 2.810704 15 H 2.186058 3.133688 2.802053 3.885712 1.095608 16 H 2.718447 3.808994 2.153849 3.109156 2.633816 6 7 8 9 10 6 H 0.000000 7 C 3.916161 0.000000 8 H 5.019860 1.104414 0.000000 9 C 3.936375 1.869648 2.385485 0.000000 10 C 3.106804 2.593175 3.397589 1.384084 0.000000 11 H 4.143596 2.401433 2.835684 1.106978 2.127875 12 H 4.957913 2.237607 2.261144 1.108675 2.157544 13 H 2.648867 3.403270 4.299117 2.181833 1.094554 14 H 3.350544 2.899974 3.653363 2.162694 1.094508 15 H 1.849882 2.705063 3.747866 3.134287 2.402712 16 H 3.684653 1.108906 1.837289 2.306756 2.488281 11 12 13 14 15 11 H 0.000000 12 H 1.843906 0.000000 13 H 2.480869 3.086324 0.000000 14 H 3.115024 2.584627 1.856076 0.000000 15 H 3.771870 3.909742 2.654344 2.214531 0.000000 16 H 3.135895 2.611020 3.365877 2.363932 2.076051 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 -1.490494 -0.102479 -0.329001 2 1 0 -2.238208 -0.148868 -1.141017 3 6 0 -0.679103 -1.230494 -0.135940 4 1 0 -0.844243 -2.115389 -0.767847 5 6 0 -1.321986 1.064468 0.346982 6 1 0 -1.823426 1.972245 -0.013474 7 6 0 0.477356 -1.129309 0.636971 8 1 0 1.102171 -2.027015 0.790144 9 6 0 1.529097 -0.041491 -0.461243 10 6 0 1.197532 1.251647 -0.095800 11 1 0 1.271623 -0.352419 -1.491986 12 1 0 2.484525 -0.479963 -0.109022 13 1 0 0.712618 1.956839 -0.778156 14 1 0 1.373889 1.613848 0.921872 15 1 0 -0.767846 1.183127 1.284642 16 1 0 0.454482 -0.476452 1.533032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6976780 3.5212326 2.4100109 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 142.0578712682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.005465 -0.001545 0.010738 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.128144810177 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682689 -0.008661340 -0.000119409 2 1 0.000042445 0.000269287 -0.000093355 3 6 -0.000422171 0.010339181 0.003831323 4 1 0.000636256 -0.000219294 0.000853115 5 6 -0.009678551 0.005662777 -0.004039736 6 1 0.000184474 -0.001977940 0.002336037 7 6 0.015616649 -0.006463730 0.002100021 8 1 -0.000032507 0.000527638 -0.002600252 9 6 -0.019913294 0.002493382 -0.000247432 10 6 0.012709351 -0.007838592 -0.004455713 11 1 0.000482341 0.001488928 0.000070300 12 1 0.001847490 -0.001908491 0.002702258 13 1 0.001050662 0.000177856 -0.000752886 14 1 -0.005185756 0.004274181 0.000228544 15 1 0.002933191 -0.000354822 -0.000010205 16 1 0.000412109 0.002190981 0.000197389 ------------------------------------------------------------------- Cartesian Forces: Max 0.019913294 RMS 0.005342834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010914826 RMS 0.002162969 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03064 0.00056 0.01053 0.01541 0.01791 Eigenvalues --- 0.01887 0.02372 0.02838 0.03301 0.03746 Eigenvalues --- 0.03835 0.04559 0.04926 0.05143 0.05374 Eigenvalues --- 0.05420 0.05723 0.06122 0.06461 0.07652 Eigenvalues --- 0.08104 0.09741 0.09949 0.10458 0.12320 Eigenvalues --- 0.14834 0.18726 0.26371 0.38096 0.38934 Eigenvalues --- 0.39412 0.39574 0.39704 0.40124 0.40638 Eigenvalues --- 0.41539 0.42086 0.43127 0.45235 0.46866 Eigenvalues --- 0.60163 0.83221 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D43 D41 1 -0.46952 -0.45591 -0.31339 -0.25258 -0.20455 D13 D10 D36 D16 D7 1 0.19865 -0.18099 -0.16636 0.16302 -0.15780 RFO step: Lambda0=1.885873767D-03 Lambda=-1.09589760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03390251 RMS(Int)= 0.00757477 Iteration 2 RMS(Cart)= 0.01066144 RMS(Int)= 0.00055489 Iteration 3 RMS(Cart)= 0.00002333 RMS(Int)= 0.00055472 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08778 -0.00005 0.00000 -0.00149 -0.00149 2.08630 R2 2.65104 0.00938 0.00000 -0.00240 -0.00209 2.64895 R3 2.56830 0.00192 0.00000 0.00726 0.00705 2.57535 R4 2.07837 -0.00018 0.00000 -0.00139 -0.00139 2.07698 R5 2.63549 -0.00497 0.00000 0.00417 0.00469 2.64018 R6 2.07477 0.00058 0.00000 0.00094 0.00094 2.07571 R7 4.84709 -0.00340 0.00000 -0.27338 -0.27353 4.57355 R8 2.07040 -0.00067 0.00000 -0.00119 -0.00119 2.06921 R9 2.08704 0.00000 0.00000 -0.00306 -0.00306 2.08398 R10 3.53312 0.01091 0.00000 0.05751 0.05728 3.59041 R11 2.09553 -0.00082 0.00000 -0.00188 -0.00188 2.09365 R12 2.61554 -0.00530 0.00000 -0.00425 -0.00429 2.61125 R13 2.09189 0.00007 0.00000 -0.00161 -0.00161 2.09028 R14 2.09509 -0.00053 0.00000 -0.00335 -0.00335 2.09174 R15 2.06841 -0.00013 0.00000 -0.00109 -0.00109 2.06731 R16 2.06832 0.00092 0.00000 0.00220 0.00220 2.07052 A1 2.04747 -0.00046 0.00000 0.00618 0.00621 2.05368 A2 2.07777 -0.00022 0.00000 0.00259 0.00257 2.08034 A3 2.15345 0.00058 0.00000 -0.01048 -0.01066 2.14279 A4 2.07262 -0.00046 0.00000 0.00803 0.00765 2.08027 A5 2.09155 0.00042 0.00000 -0.01340 -0.01275 2.07880 A6 2.09590 0.00006 0.00000 0.00595 0.00569 2.10159 A7 2.08289 0.00096 0.00000 -0.00135 -0.00124 2.08165 A8 1.66954 -0.00047 0.00000 0.03392 0.03417 1.70371 A9 2.19122 -0.00110 0.00000 -0.00618 -0.00937 2.18185 A10 1.90881 0.00090 0.00000 -0.03685 -0.03703 1.87179 A11 2.00692 0.00000 0.00000 0.00284 0.00334 2.01026 A12 1.20576 0.00111 0.00000 0.06193 0.06279 1.26855 A13 2.07946 0.00048 0.00000 0.00716 0.00692 2.08639 A14 1.75498 -0.00160 0.00000 -0.01857 -0.01852 1.73646 A15 2.06399 0.00040 0.00000 0.00223 0.00200 2.06598 A16 1.80920 0.00140 0.00000 0.00498 0.00518 1.81438 A17 1.95859 0.00000 0.00000 0.00983 0.00977 1.96836 A18 1.71500 -0.00118 0.00000 -0.01722 -0.01745 1.69755 A19 1.82735 0.00210 0.00000 -0.00392 -0.00433 1.82303 A20 1.82624 -0.00174 0.00000 -0.01492 -0.01506 1.81118 A21 1.63891 -0.00139 0.00000 -0.00978 -0.00927 1.62964 A22 2.04042 -0.00080 0.00000 0.00467 0.00476 2.04518 A23 2.08526 0.00100 0.00000 0.00775 0.00755 2.09280 A24 1.96619 0.00041 0.00000 0.00573 0.00547 1.97166 A25 1.78514 0.00260 0.00000 0.04028 0.03995 1.82510 A26 1.28644 -0.00109 0.00000 0.03446 0.03456 1.32100 A27 1.59271 0.00133 0.00000 0.00802 0.00810 1.60081 A28 2.14536 0.00029 0.00000 0.00982 0.00766 2.15302 A29 2.11306 -0.00053 0.00000 -0.01048 -0.01131 2.10176 A30 2.02397 0.00036 0.00000 0.00419 0.00324 2.02721 D1 -0.03862 0.00102 0.00000 -0.00399 -0.00379 -0.04242 D2 2.87388 0.00109 0.00000 -0.00037 -0.00013 2.87376 D3 -3.07723 0.00223 0.00000 0.01528 0.01553 -3.06169 D4 -0.16472 0.00230 0.00000 0.01890 0.01920 -0.14552 D5 -0.14931 0.00196 0.00000 0.01923 0.01930 -0.13001 D6 -2.17344 0.00081 0.00000 0.04148 0.04158 -2.13185 D7 2.91808 -0.00042 0.00000 -0.06128 -0.06103 2.85705 D8 2.88760 0.00071 0.00000 -0.00017 -0.00012 2.88748 D9 0.86348 -0.00043 0.00000 0.02207 0.02216 0.88564 D10 -0.32819 -0.00167 0.00000 -0.08069 -0.08045 -0.40864 D11 3.13060 0.00190 0.00000 0.03608 0.03620 -3.11638 D12 -1.19317 0.00273 0.00000 0.03264 0.03286 -1.16031 D13 0.64696 0.00049 0.00000 0.00169 0.00174 0.64870 D14 -0.24316 0.00190 0.00000 0.03998 0.04013 -0.20303 D15 1.71625 0.00273 0.00000 0.03654 0.03679 1.75305 D16 -2.72681 0.00049 0.00000 0.00558 0.00567 -2.72113 D17 -0.31404 0.00032 0.00000 -0.02740 -0.02819 -0.34223 D18 1.79874 -0.00001 0.00000 -0.02291 -0.02328 1.77546 D19 -2.44706 0.00009 0.00000 -0.02528 -0.02602 -2.47307 D20 -2.47532 -0.00085 0.00000 -0.02942 -0.02968 -2.50500 D21 -0.36253 -0.00117 0.00000 -0.02493 -0.02478 -0.38731 D22 1.67485 -0.00108 0.00000 -0.02730 -0.02751 1.64734 D23 1.88481 -0.00086 0.00000 -0.05727 -0.05626 1.82855 D24 -2.28559 -0.00119 0.00000 -0.05278 -0.05136 -2.33695 D25 -0.24820 -0.00109 0.00000 -0.05515 -0.05409 -0.30230 D26 1.53819 -0.00220 0.00000 -0.04518 -0.04489 1.49330 D27 -0.61745 -0.00146 0.00000 -0.04134 -0.04104 -0.65849 D28 -2.61820 -0.00111 0.00000 -0.04134 -0.04112 -2.65933 D29 -2.58574 -0.00180 0.00000 -0.04312 -0.04301 -2.62875 D30 1.54181 -0.00106 0.00000 -0.03928 -0.03916 1.50265 D31 -0.45894 -0.00071 0.00000 -0.03928 -0.03924 -0.49818 D32 -0.57208 -0.00181 0.00000 -0.03709 -0.03711 -0.60920 D33 -2.72772 -0.00107 0.00000 -0.03325 -0.03327 -2.76099 D34 1.55471 -0.00073 0.00000 -0.03325 -0.03335 1.52137 D35 -0.65350 0.00068 0.00000 0.02272 0.02354 -0.62996 D36 -2.02182 0.00036 0.00000 -0.04414 -0.04384 -2.06566 D37 1.07530 0.00380 0.00000 0.05508 0.05526 1.13056 D38 1.35744 -0.00045 0.00000 0.00401 0.00443 1.36188 D39 -0.01088 -0.00078 0.00000 -0.06286 -0.06295 -0.07383 D40 3.08624 0.00266 0.00000 0.03636 0.03615 3.12240 D41 -2.45545 0.00062 0.00000 0.03403 0.03462 -2.42083 D42 2.45941 0.00030 0.00000 -0.03283 -0.03277 2.42665 D43 -0.72665 0.00374 0.00000 0.06639 0.06634 -0.66031 Item Value Threshold Converged? Maximum Force 0.010915 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.154569 0.001800 NO RMS Displacement 0.041450 0.001200 NO Predicted change in Energy=-3.733478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578402 -0.516532 -0.260189 2 1 0 2.799109 -1.073879 -1.187288 3 6 0 3.287549 0.670486 -0.029876 4 1 0 4.058235 0.982549 -0.748663 5 6 0 1.547669 -0.925614 0.531967 6 1 0 0.879929 -1.721764 0.175896 7 6 0 2.824304 1.561298 0.941621 8 1 0 3.363023 2.508339 1.112058 9 6 0 1.197392 2.100705 0.121835 10 6 0 0.282963 1.137680 0.503684 11 1 0 1.450845 2.158736 -0.953300 12 1 0 1.198233 3.089281 0.619773 13 1 0 -0.240282 0.490010 -0.205908 14 1 0 0.007008 1.021548 1.557654 15 1 0 1.396496 -0.621684 1.573000 16 1 0 2.382851 1.146011 1.869048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104020 0.000000 3 C 1.401765 2.149648 0.000000 4 H 2.162350 2.450854 1.099089 0.000000 5 C 1.362816 2.131648 2.427011 3.403533 0.000000 6 H 2.127808 2.441574 3.400270 4.274313 1.098417 7 C 2.412922 3.387779 1.397121 2.171312 2.825305 8 H 3.412995 4.293865 2.165043 2.504723 3.927346 9 C 2.983799 3.789100 2.537182 3.192563 3.074005 10 C 2.930693 3.752515 3.087149 3.980593 2.420220 11 H 2.984769 3.510323 2.537929 2.867712 3.424706 12 H 3.959935 4.812502 3.261572 3.806645 4.031029 13 H 2.993501 3.556227 3.536827 4.360553 2.396919 14 H 3.504613 4.440873 3.661345 4.661873 2.686468 15 H 2.183699 3.129056 2.795530 3.879244 1.094978 16 H 2.708494 3.800312 2.156505 3.112241 2.603256 6 7 8 9 10 6 H 0.000000 7 C 3.891713 0.000000 8 H 4.993589 1.102793 0.000000 9 C 3.836010 1.899961 2.415919 0.000000 10 C 2.939427 2.613362 3.425726 1.381813 0.000000 11 H 4.081582 2.415377 2.836256 1.106129 2.128217 12 H 4.841952 2.254423 2.294810 1.106900 2.158691 13 H 2.508503 3.443279 4.335262 2.183726 1.093975 14 H 3.193275 2.933937 3.697560 2.154802 1.095670 15 H 1.851734 2.683782 3.725150 3.091427 2.340674 16 H 3.653720 1.107911 1.841117 2.317219 2.504759 11 12 13 14 15 11 H 0.000000 12 H 1.845070 0.000000 13 H 2.490613 3.083389 0.000000 14 H 3.111713 2.564013 1.858450 0.000000 15 H 3.757111 3.836563 2.660718 2.152005 0.000000 16 H 3.140047 2.596210 3.408314 2.399393 2.045796 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 -1.468600 -0.060068 -0.325943 2 1 0 -2.216853 -0.051565 -1.137673 3 6 0 -0.712140 -1.227043 -0.150214 4 1 0 -0.913316 -2.097704 -0.790116 5 6 0 -1.221666 1.089807 0.362591 6 1 0 -1.676963 2.029007 0.020352 7 6 0 0.445301 -1.175531 0.630571 8 1 0 1.058783 -2.083584 0.753990 9 6 0 1.511955 -0.047229 -0.464433 10 6 0 1.150627 1.234152 -0.094417 11 1 0 1.261225 -0.365601 -1.493654 12 1 0 2.462361 -0.480283 -0.097801 13 1 0 0.698309 1.954091 -0.782804 14 1 0 1.357082 1.598265 0.918149 15 1 0 -0.706726 1.146129 1.327289 16 1 0 0.443229 -0.533285 1.533335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262947 3.6817660 2.4684091 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 142.5282182668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.006844 -0.002619 0.010616 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.124554874812 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0058 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 0.004701516 -0.003116468 -0.002360147 2 1 0.000256148 0.000107849 -0.000063277 3 6 -0.002577723 0.005292809 0.003843000 4 1 0.000586857 -0.000173245 0.000828728 5 6 -0.011502504 0.004682598 -0.001574357 6 1 -0.000232221 -0.001080574 0.002128008 7 6 0.010505577 -0.004209086 -0.001130408 8 1 0.000118985 0.000405229 -0.002371145 9 6 -0.009397359 0.004352778 -0.000608235 10 6 0.007090082 -0.011374566 -0.001728823 11 1 0.000302243 0.001659979 0.000019642 12 1 0.001247427 -0.001525802 0.002582306 13 1 -0.000174292 0.001022603 -0.001604938 14 1 -0.005239639 0.003393680 -0.000075064 15 1 0.003310704 -0.001978920 0.001508480 16 1 0.001004199 0.002541134 0.000606230 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502504 RMS 0.003970887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006445726 RMS 0.001736961 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03317 0.00284 0.01054 0.01541 0.01791 Eigenvalues --- 0.01910 0.02395 0.02888 0.03323 0.03785 Eigenvalues --- 0.03871 0.04574 0.04961 0.05205 0.05419 Eigenvalues --- 0.05488 0.05735 0.06134 0.06586 0.07674 Eigenvalues --- 0.08177 0.09747 0.09952 0.10499 0.12540 Eigenvalues --- 0.14882 0.18770 0.26771 0.38115 0.38939 Eigenvalues --- 0.39414 0.39575 0.39708 0.40163 0.40648 Eigenvalues --- 0.41540 0.42103 0.43129 0.45241 0.46987 Eigenvalues --- 0.60361 0.83583 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D43 D10 1 -0.50219 -0.44834 -0.31320 -0.22105 -0.20445 D13 D41 D7 D36 D16 1 0.19615 -0.18531 -0.17849 -0.17190 0.16326 RFO step: Lambda0=1.289795932D-04 Lambda=-8.93665477D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.04356281 RMS(Int)= 0.00399721 Iteration 2 RMS(Cart)= 0.00522530 RMS(Int)= 0.00088589 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00088588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08630 0.00005 0.00000 -0.00231 -0.00231 2.08399 R2 2.64895 0.00455 0.00000 -0.00467 -0.00403 2.64492 R3 2.57535 0.00639 0.00000 0.01921 0.01904 2.59439 R4 2.07698 -0.00018 0.00000 -0.00001 -0.00001 2.07697 R5 2.64018 -0.00467 0.00000 -0.01642 -0.01564 2.62454 R6 2.07571 0.00023 0.00000 0.00005 0.00005 2.07576 R7 4.57355 -0.00260 0.00000 -0.23458 -0.23479 4.33876 R8 2.06921 0.00043 0.00000 0.00149 0.00149 2.07070 R9 2.08398 0.00004 0.00000 -0.00331 -0.00331 2.08067 R10 3.59041 0.00645 0.00000 0.11049 0.11004 3.70045 R11 2.09365 -0.00085 0.00000 -0.00407 -0.00407 2.08958 R12 2.61125 0.00217 0.00000 0.00072 0.00043 2.61168 R13 2.09028 0.00014 0.00000 -0.00430 -0.00430 2.08598 R14 2.09174 -0.00020 0.00000 -0.00495 -0.00495 2.08678 R15 2.06731 0.00052 0.00000 0.00028 0.00028 2.06760 R16 2.07052 0.00089 0.00000 0.00159 0.00159 2.07210 A1 2.05368 -0.00080 0.00000 0.00819 0.00819 2.06187 A2 2.08034 -0.00036 0.00000 0.00540 0.00532 2.08565 A3 2.14279 0.00105 0.00000 -0.01529 -0.01534 2.12745 A4 2.08027 -0.00088 0.00000 0.00150 0.00091 2.08118 A5 2.07880 0.00151 0.00000 -0.00051 0.00046 2.07926 A6 2.10159 -0.00066 0.00000 0.00145 0.00102 2.10261 A7 2.08165 0.00096 0.00000 0.00030 0.00021 2.08186 A8 1.70371 -0.00084 0.00000 0.03168 0.03200 1.73572 A9 2.18185 -0.00091 0.00000 -0.01480 -0.01958 2.16226 A10 1.87179 0.00041 0.00000 -0.04185 -0.04190 1.82988 A11 2.01026 -0.00040 0.00000 0.00170 0.00215 2.01241 A12 1.26855 0.00251 0.00000 0.09039 0.09168 1.36023 A13 2.08639 0.00043 0.00000 0.00617 0.00555 2.09194 A14 1.73646 -0.00133 0.00000 -0.01814 -0.01817 1.71829 A15 2.06598 0.00032 0.00000 0.01966 0.01899 2.08497 A16 1.81438 0.00120 0.00000 -0.00658 -0.00620 1.80818 A17 1.96836 -0.00026 0.00000 0.00978 0.00910 1.97746 A18 1.69755 -0.00069 0.00000 -0.03561 -0.03559 1.66195 A19 1.82303 0.00290 0.00000 0.00482 0.00370 1.82673 A20 1.81118 -0.00186 0.00000 -0.03038 -0.03035 1.78083 A21 1.62964 -0.00148 0.00000 -0.03071 -0.02970 1.59993 A22 2.04518 -0.00106 0.00000 0.01459 0.01469 2.05988 A23 2.09280 0.00080 0.00000 0.00809 0.00771 2.10052 A24 1.97166 0.00047 0.00000 0.01037 0.00920 1.98086 A25 1.82510 0.00060 0.00000 0.03572 0.03491 1.86001 A26 1.32100 0.00066 0.00000 0.04510 0.04624 1.36725 A27 1.60081 0.00162 0.00000 0.02988 0.03024 1.63105 A28 2.15302 -0.00049 0.00000 -0.00374 -0.00680 2.14621 A29 2.10176 -0.00004 0.00000 -0.01447 -0.01614 2.08562 A30 2.02721 0.00038 0.00000 0.01247 0.01022 2.03743 D1 -0.04242 0.00064 0.00000 -0.00558 -0.00530 -0.04771 D2 2.87376 0.00039 0.00000 0.00662 0.00692 2.88068 D3 -3.06169 0.00176 0.00000 0.01018 0.01051 -3.05118 D4 -0.14552 0.00152 0.00000 0.02237 0.02274 -0.12279 D5 -0.13001 0.00134 0.00000 0.02095 0.02094 -0.10907 D6 -2.13185 0.00101 0.00000 0.05022 0.05016 -2.08169 D7 2.85705 -0.00154 0.00000 -0.08303 -0.08240 2.77466 D8 2.88748 0.00017 0.00000 0.00512 0.00509 2.89257 D9 0.88564 -0.00015 0.00000 0.03439 0.03431 0.91995 D10 -0.40864 -0.00270 0.00000 -0.09886 -0.09825 -0.50689 D11 -3.11638 0.00169 0.00000 0.05078 0.05110 -3.06528 D12 -1.16031 0.00244 0.00000 0.03296 0.03347 -1.12683 D13 0.64870 0.00094 0.00000 -0.01379 -0.01396 0.63474 D14 -0.20303 0.00142 0.00000 0.06313 0.06346 -0.13957 D15 1.75305 0.00217 0.00000 0.04531 0.04583 1.79888 D16 -2.72113 0.00067 0.00000 -0.00144 -0.00160 -2.72273 D17 -0.34223 0.00030 0.00000 -0.04819 -0.04910 -0.39133 D18 1.77546 -0.00020 0.00000 -0.05039 -0.05112 1.72434 D19 -2.47307 -0.00030 0.00000 -0.04978 -0.05072 -2.52380 D20 -2.50500 -0.00052 0.00000 -0.04775 -0.04798 -2.55298 D21 -0.38731 -0.00103 0.00000 -0.04994 -0.04999 -0.43730 D22 1.64734 -0.00113 0.00000 -0.04934 -0.04960 1.59774 D23 1.82855 -0.00054 0.00000 -0.07742 -0.07574 1.75281 D24 -2.33695 -0.00104 0.00000 -0.07962 -0.07776 -2.41470 D25 -0.30230 -0.00114 0.00000 -0.07901 -0.07736 -0.37966 D26 1.49330 -0.00222 0.00000 -0.06171 -0.06143 1.43187 D27 -0.65849 -0.00150 0.00000 -0.06619 -0.06558 -0.72408 D28 -2.65933 -0.00122 0.00000 -0.06252 -0.06241 -2.72174 D29 -2.62875 -0.00185 0.00000 -0.06485 -0.06484 -2.69359 D30 1.50265 -0.00113 0.00000 -0.06932 -0.06900 1.43365 D31 -0.49818 -0.00085 0.00000 -0.06565 -0.06583 -0.56401 D32 -0.60920 -0.00205 0.00000 -0.06818 -0.06826 -0.67745 D33 -2.76099 -0.00132 0.00000 -0.07265 -0.07241 -2.83340 D34 1.52137 -0.00104 0.00000 -0.06899 -0.06924 1.45213 D35 -0.62996 0.00106 0.00000 0.04909 0.05023 -0.57973 D36 -2.06566 -0.00003 0.00000 -0.02729 -0.02644 -2.09211 D37 1.13056 0.00340 0.00000 0.10321 0.10340 1.23397 D38 1.36188 0.00019 0.00000 0.02229 0.02266 1.38454 D39 -0.07383 -0.00090 0.00000 -0.05409 -0.05401 -0.12784 D40 3.12240 0.00254 0.00000 0.07641 0.07583 -3.08495 D41 -2.42083 0.00068 0.00000 0.08023 0.08106 -2.33977 D42 2.42665 -0.00042 0.00000 0.00385 0.00439 2.43104 D43 -0.66031 0.00302 0.00000 0.13435 0.13424 -0.52607 Item Value Threshold Converged? Maximum Force 0.006446 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.136429 0.001800 NO RMS Displacement 0.045595 0.001200 NO Predicted change in Energy=-4.706194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569042 -0.500709 -0.258984 2 1 0 2.765421 -1.065878 -1.185366 3 6 0 3.303077 0.669044 -0.031306 4 1 0 4.078850 0.964836 -0.751493 5 6 0 1.519088 -0.866519 0.546385 6 1 0 0.828146 -1.649569 0.205781 7 6 0 2.872701 1.558084 0.945052 8 1 0 3.398624 2.515202 1.085125 9 6 0 1.172314 2.082340 0.127520 10 6 0 0.292918 1.073167 0.471428 11 1 0 1.450798 2.187655 -0.935421 12 1 0 1.165831 3.039687 0.677863 13 1 0 -0.224132 0.455888 -0.269339 14 1 0 -0.041838 0.979904 1.511416 15 1 0 1.442123 -0.603077 1.607224 16 1 0 2.420764 1.167116 1.875424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102798 0.000000 3 C 1.399631 2.151948 0.000000 4 H 2.160997 2.457059 1.099084 0.000000 5 C 1.372895 2.142907 2.423695 3.404516 0.000000 6 H 2.136962 2.455406 3.399626 4.280019 1.098444 7 C 2.404275 3.381621 1.388845 2.164487 2.805334 8 H 3.404491 4.287215 2.159595 2.497901 3.906269 9 C 2.961820 3.764696 2.561793 3.235650 2.998578 10 C 2.862049 3.665208 3.078492 3.980019 2.295973 11 H 2.989203 3.517980 2.560183 2.904440 3.395348 12 H 3.921872 4.783929 3.269662 3.851460 3.924349 13 H 2.952457 3.477399 3.541651 4.359719 2.335161 14 H 3.484713 4.397563 3.696631 4.701175 2.603277 15 H 2.182466 3.124718 2.786794 3.869655 1.095767 16 H 2.712808 3.804404 2.159206 3.113015 2.591339 6 7 8 9 10 6 H 0.000000 7 C 3.875018 0.000000 8 H 4.972517 1.101041 0.000000 9 C 3.748563 1.958192 2.461876 0.000000 10 C 2.787531 2.667347 3.478720 1.382041 0.000000 11 H 4.051460 2.440152 2.825583 1.103852 2.135882 12 H 4.725041 2.275949 2.329444 1.104279 2.161432 13 H 2.401245 3.504276 4.381747 2.180116 1.094126 14 H 3.061974 3.024830 3.791522 2.145856 1.096510 15 H 1.853687 2.675003 3.718084 3.077951 2.328196 16 H 3.641134 1.105756 1.843399 2.334830 2.551031 11 12 13 14 15 11 H 0.000000 12 H 1.846578 0.000000 13 H 2.499614 3.083051 0.000000 14 H 3.110247 2.529027 1.865185 0.000000 15 H 3.775354 3.769585 2.723839 2.171899 0.000000 16 H 3.143753 2.552554 3.478696 2.496389 2.040405 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 -1.447516 0.069810 -0.329155 2 1 0 -2.184294 0.180230 -1.142254 3 6 0 -0.820906 -1.171603 -0.170349 4 1 0 -1.110277 -2.006601 -0.823824 5 6 0 -1.057018 1.175974 0.384112 6 1 0 -1.404597 2.169016 0.068458 7 6 0 0.317242 -1.258212 0.620859 8 1 0 0.861116 -2.212573 0.696272 9 6 0 1.504318 -0.135767 -0.458717 10 6 0 1.188568 1.159339 -0.093969 11 1 0 1.257894 -0.460339 -1.484590 12 1 0 2.401006 -0.629322 -0.044247 13 1 0 0.816764 1.904061 -0.804084 14 1 0 1.470593 1.524044 0.900912 15 1 0 -0.610353 1.132021 1.383744 16 1 0 0.394024 -0.637787 1.532929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376758 3.8031889 2.5006218 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 142.7205297032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 -0.008714 -0.000178 0.041743 Ang= -4.89 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) = 0.120090893416 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002603191 -0.002273860 -0.000043880 2 1 0.000019111 0.000008066 0.000011601 3 6 -0.001188860 -0.002364656 -0.001340597 4 1 0.000676508 -0.000074214 0.000248537 5 6 -0.006036356 0.003760747 -0.002398484 6 1 -0.000277203 -0.000551413 0.001677286 7 6 0.005289759 0.002401910 0.002725387 8 1 0.000308858 0.000622078 -0.001694486 9 6 -0.004762627 0.004367595 -0.000318355 10 6 0.005183767 -0.008640922 -0.001201721 11 1 0.000178238 0.001197127 -0.000090879 12 1 0.000386489 -0.001009733 0.002252305 13 1 -0.001530751 0.001510013 -0.001714094 14 1 -0.004520649 0.001221409 -0.000415653 15 1 0.002743485 -0.002120190 0.001630660 16 1 0.000927040 0.001946043 0.000672374 ------------------------------------------------------------------- Cartesian Forces: Max 0.008640922 RMS 0.002611410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241920 RMS 0.001322037 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03334 0.00402 0.01055 0.01547 0.01807 Eigenvalues --- 0.01956 0.02414 0.02883 0.03345 0.03801 Eigenvalues --- 0.03931 0.04570 0.04993 0.05237 0.05459 Eigenvalues --- 0.05576 0.05744 0.06140 0.06698 0.07691 Eigenvalues --- 0.08255 0.09772 0.09939 0.10516 0.12785 Eigenvalues --- 0.14951 0.18802 0.27197 0.38203 0.38947 Eigenvalues --- 0.39416 0.39578 0.39710 0.40207 0.40646 Eigenvalues --- 0.41546 0.42114 0.43132 0.45294 0.47035 Eigenvalues --- 0.60492 0.83922 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D43 D10 1 0.51511 0.44085 0.31482 0.21296 0.20843 D13 D7 D41 D36 D16 1 -0.19591 0.18285 0.17897 0.17250 -0.16559 RFO step: Lambda0=1.266533751D-08 Lambda=-6.15269790D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.05518861 RMS(Int)= 0.00228398 Iteration 2 RMS(Cart)= 0.00227012 RMS(Int)= 0.00120041 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00120041 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08399 -0.00001 0.00000 -0.00154 -0.00154 2.08245 R2 2.64492 0.00214 0.00000 -0.00499 -0.00422 2.64070 R3 2.59439 0.00279 0.00000 0.00822 0.00794 2.60234 R4 2.07697 0.00029 0.00000 0.00132 0.00132 2.07829 R5 2.62454 0.00299 0.00000 0.00375 0.00478 2.62932 R6 2.07576 0.00005 0.00000 -0.00083 -0.00083 2.07492 R7 4.33876 -0.00038 0.00000 -0.18472 -0.18494 4.15382 R8 2.07070 0.00088 0.00000 0.00439 0.00439 2.07509 R9 2.08067 0.00047 0.00000 -0.00387 -0.00387 2.07680 R10 3.70045 0.00424 0.00000 0.14655 0.14600 3.84645 R11 2.08958 -0.00050 0.00000 -0.00670 -0.00670 2.08288 R12 2.61168 0.00365 0.00000 -0.00223 -0.00261 2.60907 R13 2.08598 0.00025 0.00000 -0.00499 -0.00499 2.08098 R14 2.08678 0.00024 0.00000 -0.00505 -0.00505 2.08173 R15 2.06760 0.00103 0.00000 0.00273 0.00273 2.07033 R16 2.07210 0.00088 0.00000 0.00354 0.00354 2.07565 A1 2.06187 -0.00093 0.00000 0.00398 0.00403 2.06590 A2 2.08565 -0.00092 0.00000 0.00267 0.00264 2.08829 A3 2.12745 0.00174 0.00000 -0.00947 -0.00976 2.11769 A4 2.08118 -0.00061 0.00000 0.00086 0.00018 2.08135 A5 2.07926 0.00094 0.00000 0.00892 0.00997 2.08922 A6 2.10261 -0.00038 0.00000 -0.00644 -0.00696 2.09565 A7 2.08186 0.00029 0.00000 0.00677 0.00650 2.08836 A8 1.73572 -0.00011 0.00000 0.02270 0.02274 1.75846 A9 2.16226 -0.00041 0.00000 -0.03180 -0.03694 2.12532 A10 1.82988 0.00007 0.00000 -0.04508 -0.04463 1.78525 A11 2.01241 -0.00041 0.00000 0.00176 0.00199 2.01441 A12 1.36023 0.00210 0.00000 0.11126 0.11313 1.47336 A13 2.09194 0.00100 0.00000 0.00310 0.00220 2.09414 A14 1.71829 -0.00141 0.00000 -0.02011 -0.02062 1.69768 A15 2.08497 -0.00039 0.00000 0.01770 0.01668 2.10165 A16 1.80818 0.00100 0.00000 -0.01016 -0.00949 1.79869 A17 1.97746 -0.00031 0.00000 0.01917 0.01813 1.99558 A18 1.66195 -0.00015 0.00000 -0.04511 -0.04506 1.61689 A19 1.82673 0.00235 0.00000 0.00711 0.00529 1.83202 A20 1.78083 -0.00104 0.00000 -0.04452 -0.04432 1.73651 A21 1.59993 -0.00136 0.00000 -0.03335 -0.03179 1.56814 A22 2.05988 -0.00136 0.00000 0.01754 0.01761 2.07749 A23 2.10052 0.00086 0.00000 0.00593 0.00534 2.10586 A24 1.98086 0.00051 0.00000 0.01438 0.01260 1.99346 A25 1.86001 0.00006 0.00000 0.04212 0.04071 1.90072 A26 1.36725 0.00130 0.00000 0.07836 0.07971 1.44696 A27 1.63105 0.00103 0.00000 0.01598 0.01638 1.64744 A28 2.14621 -0.00060 0.00000 -0.00478 -0.01024 2.13597 A29 2.08562 0.00036 0.00000 -0.00996 -0.01190 2.07372 A30 2.03743 -0.00021 0.00000 -0.01006 -0.01365 2.02378 D1 -0.04771 0.00025 0.00000 -0.01055 -0.01028 -0.05800 D2 2.88068 -0.00006 0.00000 0.00610 0.00629 2.88697 D3 -3.05118 0.00128 0.00000 0.01274 0.01315 -3.03803 D4 -0.12279 0.00097 0.00000 0.02938 0.02972 -0.09307 D5 -0.10907 0.00092 0.00000 0.02572 0.02553 -0.08354 D6 -2.08169 0.00079 0.00000 0.06247 0.06190 -2.01979 D7 2.77466 -0.00164 0.00000 -0.08440 -0.08319 2.69146 D8 2.89257 -0.00012 0.00000 0.00220 0.00189 2.89446 D9 0.91995 -0.00025 0.00000 0.03896 0.03826 0.95821 D10 -0.50689 -0.00268 0.00000 -0.10791 -0.10683 -0.61372 D11 -3.06528 0.00121 0.00000 0.05164 0.05222 -3.01307 D12 -1.12683 0.00185 0.00000 0.02696 0.02783 -1.09901 D13 0.63474 0.00073 0.00000 -0.03370 -0.03383 0.60091 D14 -0.13957 0.00087 0.00000 0.06943 0.06984 -0.06973 D15 1.79888 0.00151 0.00000 0.04476 0.04545 1.84433 D16 -2.72273 0.00039 0.00000 -0.01590 -0.01621 -2.73895 D17 -0.39133 -0.00017 0.00000 -0.07439 -0.07588 -0.46721 D18 1.72434 -0.00050 0.00000 -0.06450 -0.06471 1.65964 D19 -2.52380 -0.00097 0.00000 -0.08080 -0.08140 -2.60519 D20 -2.55298 -0.00047 0.00000 -0.07458 -0.07553 -2.62851 D21 -0.43730 -0.00080 0.00000 -0.06469 -0.06436 -0.50165 D22 1.59774 -0.00127 0.00000 -0.08099 -0.08104 1.51670 D23 1.75281 -0.00044 0.00000 -0.10362 -0.10244 1.65036 D24 -2.41470 -0.00078 0.00000 -0.09373 -0.09127 -2.50597 D25 -0.37966 -0.00125 0.00000 -0.11003 -0.10796 -0.48762 D26 1.43187 -0.00275 0.00000 -0.09049 -0.08998 1.34189 D27 -0.72408 -0.00177 0.00000 -0.09292 -0.09201 -0.81609 D28 -2.72174 -0.00182 0.00000 -0.09375 -0.09359 -2.81532 D29 -2.69359 -0.00188 0.00000 -0.09842 -0.09838 -2.79198 D30 1.43365 -0.00090 0.00000 -0.10084 -0.10041 1.33323 D31 -0.56401 -0.00095 0.00000 -0.10167 -0.10199 -0.66600 D32 -0.67745 -0.00204 0.00000 -0.09452 -0.09456 -0.77202 D33 -2.83340 -0.00106 0.00000 -0.09695 -0.09659 -2.92999 D34 1.45213 -0.00111 0.00000 -0.09777 -0.09817 1.35396 D35 -0.57973 0.00064 0.00000 0.07828 0.07978 -0.49995 D36 -2.09211 -0.00083 0.00000 -0.04271 -0.04124 -2.13335 D37 1.23397 0.00212 0.00000 0.12118 0.12145 1.35542 D38 1.38454 0.00028 0.00000 0.03680 0.03712 1.42166 D39 -0.12784 -0.00119 0.00000 -0.08419 -0.08390 -0.21174 D40 -3.08495 0.00176 0.00000 0.07970 0.07879 -3.00616 D41 -2.33977 0.00045 0.00000 0.11210 0.11313 -2.22663 D42 2.43104 -0.00102 0.00000 -0.00889 -0.00789 2.42315 D43 -0.52607 0.00193 0.00000 0.15499 0.15480 -0.37127 Item Value Threshold Converged? Maximum Force 0.004242 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.166232 0.001800 NO RMS Displacement 0.054852 0.001200 NO Predicted change in Energy=-3.990430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560964 -0.497571 -0.248520 2 1 0 2.729861 -1.069877 -1.174969 3 6 0 3.316923 0.658114 -0.034890 4 1 0 4.093252 0.934742 -0.763117 5 6 0 1.499791 -0.820239 0.567686 6 1 0 0.785514 -1.591555 0.250684 7 6 0 2.931464 1.561766 0.950379 8 1 0 3.448148 2.527336 1.042580 9 6 0 1.136529 2.076219 0.140056 10 6 0 0.299602 1.015750 0.424994 11 1 0 1.449430 2.244995 -0.902185 12 1 0 1.120802 2.986559 0.760191 13 1 0 -0.221077 0.452564 -0.357305 14 1 0 -0.113710 0.925031 1.438599 15 1 0 1.510645 -0.601616 1.643740 16 1 0 2.465585 1.204952 1.883391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101983 0.000000 3 C 1.397397 2.151831 0.000000 4 H 2.159685 2.459056 1.099784 0.000000 5 C 1.377097 2.147612 2.418801 3.402505 0.000000 6 H 2.144348 2.466803 3.398616 4.283818 1.098002 7 C 2.411535 3.388701 1.391374 2.163095 2.805368 8 H 3.406479 4.286421 2.161516 2.492600 3.902292 9 C 2.967221 3.763764 2.606865 3.295588 2.950304 10 C 2.803127 3.579928 3.073048 3.976173 2.198106 11 H 3.030587 3.564028 2.599601 2.953963 3.399812 12 H 3.902656 4.773740 3.297993 3.919934 3.830458 13 H 2.941826 3.419712 3.558602 4.360116 2.331742 14 H 3.467571 4.346986 3.743215 4.748282 2.531371 15 H 2.166713 3.106586 2.768999 3.850093 1.098092 16 H 2.729968 3.820766 2.168780 3.118704 2.601007 6 7 8 9 10 6 H 0.000000 7 C 3.877900 0.000000 8 H 4.968096 1.098995 0.000000 9 C 3.686192 2.035454 2.522229 0.000000 10 C 2.657919 2.738769 3.546780 1.380663 0.000000 11 H 4.060666 2.468850 2.802981 1.101209 2.143491 12 H 4.618565 2.311861 2.388968 1.101605 2.161207 13 H 2.358240 3.588715 4.441573 2.174101 1.095572 14 H 2.924542 3.149107 3.925691 2.138818 1.098385 15 H 1.856448 2.679496 3.729028 3.093836 2.359626 16 H 3.648125 1.102212 1.849620 2.358964 2.618052 11 12 13 14 15 11 H 0.000000 12 H 1.849705 0.000000 13 H 2.510040 3.077429 0.000000 14 H 3.108856 2.496829 1.860114 0.000000 15 H 3.819513 3.715863 2.848567 2.238585 0.000000 16 H 3.142244 2.498828 3.578401 2.632291 2.057433 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 -1.403909 0.298841 -0.332022 2 1 0 -2.093097 0.560353 -1.151168 3 6 0 -1.002063 -1.033219 -0.202194 4 1 0 -1.423014 -1.790062 -0.880068 5 6 0 -0.817362 1.299420 0.410408 6 1 0 -0.978504 2.348953 0.130904 7 6 0 0.083386 -1.350008 0.608587 8 1 0 0.479334 -2.375129 0.620541 9 6 0 1.495270 -0.323883 -0.438659 10 6 0 1.300057 0.999758 -0.097930 11 1 0 1.242811 -0.656219 -1.457717 12 1 0 2.284423 -0.918707 0.048123 13 1 0 1.089672 1.773053 -0.844945 14 1 0 1.670841 1.356889 0.872341 15 1 0 -0.482218 1.132729 1.442735 16 1 0 0.277475 -0.777313 1.530118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574602 3.8552143 2.5019983 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 142.6026065055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997071 -0.010098 0.003563 0.075722 Ang= -8.77 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) = 0.116341194206 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004083597 0.001035644 -0.002498545 2 1 0.000185634 -0.000102001 -0.000174123 3 6 -0.002118167 0.000351547 0.002891807 4 1 0.000287935 -0.000096207 0.000109429 5 6 -0.005273488 0.002308760 0.001595148 6 1 -0.000210675 -0.000781282 0.001197082 7 6 0.002593532 -0.000737002 -0.004306043 8 1 0.000414331 0.000379177 -0.000893028 9 6 0.001942833 0.004096447 0.000303460 10 6 0.000121665 -0.007433426 0.000688280 11 1 -0.000109546 0.000925177 -0.000360878 12 1 0.000272090 -0.000583504 0.001887000 13 1 -0.000444980 0.000806214 -0.002075603 14 1 -0.002708186 -0.000397731 -0.000278965 15 1 0.000061242 -0.000820603 0.001034102 16 1 0.000902182 0.001048790 0.000880877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433426 RMS 0.002043119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006159665 RMS 0.001250982 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03333 0.00473 0.01057 0.01548 0.01804 Eigenvalues --- 0.01958 0.02415 0.02908 0.03361 0.03814 Eigenvalues --- 0.03989 0.04543 0.05034 0.05246 0.05497 Eigenvalues --- 0.05686 0.05758 0.06163 0.06836 0.07697 Eigenvalues --- 0.08345 0.09804 0.09921 0.10512 0.13039 Eigenvalues --- 0.15035 0.18821 0.27611 0.38239 0.38946 Eigenvalues --- 0.39417 0.39579 0.39711 0.40247 0.40641 Eigenvalues --- 0.41548 0.42124 0.43134 0.45298 0.47102 Eigenvalues --- 0.60689 0.84250 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D43 1 -0.53570 -0.42873 -0.31465 -0.21273 -0.19909 D13 D7 D36 D16 D41 1 0.19430 -0.18710 -0.17173 0.16755 -0.16643 RFO step: Lambda0=7.261989611D-05 Lambda=-3.38289750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06266844 RMS(Int)= 0.00244602 Iteration 2 RMS(Cart)= 0.00266139 RMS(Int)= 0.00105827 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00105827 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08245 0.00023 0.00000 -0.00110 -0.00110 2.08135 R2 2.64070 0.00041 0.00000 -0.00343 -0.00249 2.63821 R3 2.60234 0.00549 0.00000 0.01997 0.02002 2.62236 R4 2.07829 0.00011 0.00000 0.00279 0.00279 2.08108 R5 2.62932 -0.00280 0.00000 -0.02761 -0.02672 2.60259 R6 2.07492 0.00034 0.00000 0.00116 0.00116 2.07609 R7 4.15382 -0.00173 0.00000 -0.16779 -0.16801 3.98581 R8 2.07509 0.00085 0.00000 0.00635 0.00635 2.08144 R9 2.07680 0.00045 0.00000 -0.00144 -0.00144 2.07536 R10 3.84645 0.00059 0.00000 0.13892 0.13837 3.98482 R11 2.08288 0.00002 0.00000 -0.00244 -0.00244 2.08044 R12 2.60907 0.00616 0.00000 0.00807 0.00735 2.61643 R13 2.08098 0.00045 0.00000 -0.00448 -0.00448 2.07651 R14 2.08173 0.00058 0.00000 -0.00360 -0.00360 2.07813 R15 2.07033 0.00128 0.00000 0.00599 0.00599 2.07632 R16 2.07565 0.00079 0.00000 0.00351 0.00351 2.07916 A1 2.06590 -0.00088 0.00000 0.00423 0.00407 2.06997 A2 2.08829 -0.00075 0.00000 -0.00102 -0.00111 2.08718 A3 2.11769 0.00157 0.00000 -0.00503 -0.00489 2.11281 A4 2.08135 -0.00073 0.00000 -0.00873 -0.00934 2.07201 A5 2.08922 0.00112 0.00000 0.01231 0.01319 2.10242 A6 2.09565 -0.00039 0.00000 -0.00009 -0.00061 2.09504 A7 2.08836 0.00007 0.00000 -0.00846 -0.00839 2.07997 A8 1.75846 -0.00060 0.00000 0.02460 0.02395 1.78241 A9 2.12532 0.00036 0.00000 -0.00231 -0.00459 2.12073 A10 1.78525 0.00057 0.00000 -0.01502 -0.01437 1.77088 A11 2.01441 -0.00064 0.00000 -0.01365 -0.01409 2.00032 A12 1.47336 0.00062 0.00000 0.06002 0.05985 1.53321 A13 2.09414 0.00054 0.00000 0.01164 0.01111 2.10525 A14 1.69768 -0.00025 0.00000 -0.00789 -0.00933 1.68835 A15 2.10165 -0.00046 0.00000 0.01313 0.01245 2.11410 A16 1.79869 0.00055 0.00000 -0.01478 -0.01363 1.78506 A17 1.99558 -0.00022 0.00000 0.00593 0.00469 2.00027 A18 1.61689 -0.00004 0.00000 -0.04643 -0.04616 1.57073 A19 1.83202 0.00237 0.00000 0.02357 0.02031 1.85232 A20 1.73651 -0.00137 0.00000 -0.05561 -0.05484 1.68167 A21 1.56814 -0.00078 0.00000 -0.04212 -0.03996 1.52818 A22 2.07749 -0.00100 0.00000 0.01605 0.01647 2.09396 A23 2.10586 0.00044 0.00000 0.00318 0.00286 2.10872 A24 1.99346 0.00043 0.00000 0.01497 0.01248 2.00594 A25 1.90072 -0.00096 0.00000 0.02630 0.02392 1.92464 A26 1.44696 0.00194 0.00000 0.07963 0.08252 1.52948 A27 1.64744 -0.00020 0.00000 0.01285 0.01368 1.66112 A28 2.13597 -0.00137 0.00000 -0.03106 -0.03479 2.10119 A29 2.07372 0.00126 0.00000 -0.00720 -0.00837 2.06535 A30 2.02378 -0.00019 0.00000 -0.00156 -0.00473 2.01904 D1 -0.05800 0.00044 0.00000 0.00526 0.00534 -0.05265 D2 2.88697 0.00035 0.00000 0.02527 0.02488 2.91184 D3 -3.03803 0.00092 0.00000 0.01825 0.01859 -3.01944 D4 -0.09307 0.00083 0.00000 0.03827 0.03812 -0.05495 D5 -0.08354 0.00053 0.00000 0.04211 0.04192 -0.04162 D6 -2.01979 0.00020 0.00000 0.04730 0.04687 -1.97292 D7 2.69146 -0.00024 0.00000 -0.03902 -0.03872 2.65275 D8 2.89446 0.00004 0.00000 0.02942 0.02901 2.92347 D9 0.95821 -0.00029 0.00000 0.03461 0.03396 0.99217 D10 -0.61372 -0.00073 0.00000 -0.05170 -0.05162 -0.66535 D11 -3.01307 0.00044 0.00000 0.05060 0.05142 -2.96164 D12 -1.09901 0.00111 0.00000 0.03159 0.03252 -1.06648 D13 0.60091 0.00082 0.00000 -0.02520 -0.02529 0.57562 D14 -0.06973 0.00031 0.00000 0.06981 0.07025 0.00052 D15 1.84433 0.00098 0.00000 0.05080 0.05135 1.89567 D16 -2.73895 0.00069 0.00000 -0.00598 -0.00646 -2.74541 D17 -0.46721 0.00012 0.00000 -0.09150 -0.09229 -0.55950 D18 1.65964 -0.00076 0.00000 -0.09671 -0.09625 1.56339 D19 -2.60519 -0.00088 0.00000 -0.09756 -0.09733 -2.70253 D20 -2.62851 0.00006 0.00000 -0.08623 -0.08690 -2.71541 D21 -0.50165 -0.00082 0.00000 -0.09144 -0.09087 -0.59252 D22 1.51670 -0.00094 0.00000 -0.09229 -0.09195 1.42475 D23 1.65036 0.00059 0.00000 -0.08405 -0.08417 1.56619 D24 -2.50597 -0.00029 0.00000 -0.08926 -0.08813 -2.59410 D25 -0.48762 -0.00041 0.00000 -0.09011 -0.08922 -0.57683 D26 1.34189 -0.00190 0.00000 -0.10633 -0.10597 1.23592 D27 -0.81609 -0.00111 0.00000 -0.10891 -0.10776 -0.92385 D28 -2.81532 -0.00130 0.00000 -0.11235 -0.11253 -2.92785 D29 -2.79198 -0.00125 0.00000 -0.10120 -0.10139 -2.89337 D30 1.33323 -0.00046 0.00000 -0.10378 -0.10319 1.23005 D31 -0.66600 -0.00065 0.00000 -0.10722 -0.10795 -0.77396 D32 -0.77202 -0.00140 0.00000 -0.11043 -0.11036 -0.88237 D33 -2.92999 -0.00061 0.00000 -0.11301 -0.11215 -3.04214 D34 1.35396 -0.00080 0.00000 -0.11645 -0.11692 1.23704 D35 -0.49995 0.00164 0.00000 0.10873 0.10994 -0.39001 D36 -2.13335 0.00038 0.00000 0.00425 0.00620 -2.12715 D37 1.35542 0.00140 0.00000 0.13882 0.13892 1.49434 D38 1.42166 0.00109 0.00000 0.06366 0.06359 1.48525 D39 -0.21174 -0.00017 0.00000 -0.04083 -0.04016 -0.25190 D40 -3.00616 0.00085 0.00000 0.09375 0.09257 -2.91359 D41 -2.22663 0.00091 0.00000 0.14376 0.14463 -2.08200 D42 2.42315 -0.00035 0.00000 0.03927 0.04089 2.46404 D43 -0.37127 0.00067 0.00000 0.17385 0.17361 -0.19766 Item Value Threshold Converged? Maximum Force 0.006160 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.213586 0.001800 NO RMS Displacement 0.062373 0.001200 NO Predicted change in Energy=-2.296075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557213 -0.492104 -0.233187 2 1 0 2.709325 -1.084974 -1.148856 3 6 0 3.331447 0.653899 -0.042719 4 1 0 4.103494 0.900825 -0.788201 5 6 0 1.478678 -0.772931 0.593608 6 1 0 0.769298 -1.558814 0.300131 7 6 0 2.999735 1.566129 0.934304 8 1 0 3.498381 2.543586 0.979519 9 6 0 1.099416 2.067172 0.169931 10 6 0 0.295338 0.960194 0.382180 11 1 0 1.438018 2.313077 -0.846105 12 1 0 1.091415 2.912550 0.873216 13 1 0 -0.200637 0.463219 -0.462958 14 1 0 -0.205665 0.857735 1.356362 15 1 0 1.513406 -0.566919 1.675062 16 1 0 2.534863 1.244527 1.879022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101400 0.000000 3 C 1.396080 2.152731 0.000000 4 H 2.153898 2.452993 1.101260 0.000000 5 C 1.387693 2.155932 2.423532 3.405953 0.000000 6 H 2.149171 2.467345 3.402682 4.283824 1.098617 7 C 2.407319 3.384116 1.377233 2.151263 2.810853 8 H 3.401745 4.280074 2.154937 2.487902 3.902232 9 C 2.972804 3.777172 2.650381 3.361973 2.896468 10 C 2.757521 3.514842 3.080959 3.984390 2.109199 11 H 3.081770 3.640691 2.642608 3.017047 3.405565 12 H 3.868380 4.763046 3.310315 3.984967 3.716306 13 H 2.927656 3.366784 3.562102 4.338527 2.337627 14 H 3.461535 4.306670 3.809217 4.813508 2.465335 15 H 2.176361 3.110164 2.783243 3.864000 1.101449 16 H 2.734559 3.824272 2.162516 3.113328 2.614948 6 7 8 9 10 6 H 0.000000 7 C 3.891310 0.000000 8 H 4.973846 1.098233 0.000000 9 C 3.643309 2.108678 2.576322 0.000000 10 C 2.564521 2.825909 3.622627 1.384554 0.000000 11 H 4.092992 2.483294 2.762450 1.098840 2.155155 12 H 4.519434 2.336294 2.437400 1.099699 2.164844 13 H 2.368902 3.662121 4.482343 2.159479 1.098742 14 H 2.811740 3.309766 4.087061 2.138596 1.100243 15 H 1.851482 2.703293 3.754884 3.061901 2.342500 16 H 3.669991 1.100921 1.850683 2.378707 2.708663 11 12 13 14 15 11 H 0.000000 12 H 1.853528 0.000000 13 H 2.500793 3.074733 0.000000 14 H 3.109755 2.477522 1.861611 0.000000 15 H 3.828361 3.595517 2.927500 2.255308 0.000000 16 H 3.125890 2.424354 3.684871 2.816608 2.089572 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 -1.215180 0.740777 -0.324407 2 1 0 -1.766786 1.245766 -1.132986 3 6 0 -1.296724 -0.649492 -0.226735 4 1 0 -1.948968 -1.191929 -0.928954 5 6 0 -0.303696 1.459582 0.435993 6 1 0 -0.117508 2.514636 0.192775 7 6 0 -0.426055 -1.344767 0.582769 8 1 0 -0.373172 -2.440741 0.536307 9 6 0 1.344927 -0.768119 -0.405979 10 6 0 1.529186 0.572760 -0.114287 11 1 0 1.026627 -1.072249 -1.412775 12 1 0 1.864747 -1.546825 0.170859 13 1 0 1.592751 1.313867 -0.922960 14 1 0 2.051213 0.837590 0.817318 15 1 0 -0.077543 1.182184 1.477672 16 1 0 -0.046104 -0.906751 1.518614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4165424 3.8766158 2.4893500 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 142.4784241819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986181 -0.006997 0.003646 0.165485 Ang= -19.07 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) = 0.114187531148 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205457 0.000086188 0.001606767 2 1 0.000121223 -0.000173441 0.000166320 3 6 0.001404873 -0.008183203 -0.006205956 4 1 0.000092756 0.000117313 -0.000251984 5 6 -0.000462877 0.002748412 -0.000627024 6 1 -0.000339239 -0.000813061 0.000528629 7 6 -0.005047170 0.008234480 0.003728552 8 1 0.000949535 0.000092691 -0.000355652 9 6 0.005790969 0.001029791 0.003531781 10 6 -0.000426235 -0.002239558 -0.001612831 11 1 -0.000634691 0.000547762 -0.000572573 12 1 -0.000765741 0.000026695 0.000966448 13 1 0.000083653 -0.000328858 -0.000848683 14 1 -0.001306204 -0.001373672 -0.000478346 15 1 0.001062748 -0.000234694 -0.000522483 16 1 0.000681858 0.000463154 0.000947035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008234480 RMS 0.002475715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008958579 RMS 0.001233962 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03320 0.00369 0.01058 0.01564 0.01801 Eigenvalues --- 0.01988 0.02427 0.02905 0.03372 0.03805 Eigenvalues --- 0.04018 0.04531 0.05000 0.05240 0.05500 Eigenvalues --- 0.05718 0.05798 0.06209 0.06948 0.07709 Eigenvalues --- 0.08390 0.09822 0.09905 0.10483 0.13180 Eigenvalues --- 0.15097 0.18819 0.27826 0.38300 0.38945 Eigenvalues --- 0.39418 0.39580 0.39711 0.40255 0.40636 Eigenvalues --- 0.41551 0.42127 0.43136 0.45316 0.47111 Eigenvalues --- 0.60823 0.84434 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D7 1 0.58114 0.39362 0.30170 0.22347 0.19587 D13 D16 D36 D43 A26 1 -0.18807 -0.16715 0.16447 0.15506 -0.15450 RFO step: Lambda0=5.005195489D-04 Lambda=-1.58227908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05052849 RMS(Int)= 0.00134802 Iteration 2 RMS(Cart)= 0.00160696 RMS(Int)= 0.00039733 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00039733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08135 -0.00003 0.00000 0.00072 0.00072 2.08207 R2 2.63821 -0.00066 0.00000 0.00591 0.00610 2.64431 R3 2.62236 -0.00125 0.00000 -0.01206 -0.01203 2.61033 R4 2.08108 0.00026 0.00000 0.00115 0.00115 2.08223 R5 2.60259 0.00896 0.00000 0.01146 0.01162 2.61421 R6 2.07609 0.00066 0.00000 0.00253 0.00253 2.07861 R7 3.98581 -0.00113 0.00000 0.01731 0.01719 4.00300 R8 2.08144 -0.00052 0.00000 0.00103 0.00103 2.08247 R9 2.07536 0.00050 0.00000 -0.00184 -0.00184 2.07352 R10 3.98482 -0.00255 0.00000 0.09859 0.09857 4.08340 R11 2.08044 0.00039 0.00000 -0.00371 -0.00371 2.07673 R12 2.61643 0.00332 0.00000 -0.00991 -0.01008 2.60634 R13 2.07651 0.00046 0.00000 -0.00146 -0.00146 2.07505 R14 2.07813 0.00064 0.00000 -0.00140 -0.00140 2.07673 R15 2.07632 0.00076 0.00000 0.00400 0.00400 2.08032 R16 2.07916 0.00030 0.00000 0.00209 0.00209 2.08125 A1 2.06997 -0.00076 0.00000 -0.00948 -0.00948 2.06049 A2 2.08718 -0.00084 0.00000 0.00084 0.00094 2.08812 A3 2.11281 0.00158 0.00000 0.00794 0.00779 2.12060 A4 2.07201 0.00021 0.00000 -0.00484 -0.00486 2.06716 A5 2.10242 -0.00054 0.00000 0.01184 0.01179 2.11420 A6 2.09504 0.00030 0.00000 -0.00649 -0.00648 2.08856 A7 2.07997 -0.00057 0.00000 0.00358 0.00374 2.08370 A8 1.78241 0.00029 0.00000 -0.01710 -0.01776 1.76464 A9 2.12073 0.00021 0.00000 -0.01039 -0.01036 2.11037 A10 1.77088 0.00038 0.00000 0.02602 0.02663 1.79751 A11 2.00032 0.00006 0.00000 -0.00197 -0.00230 1.99802 A12 1.53321 0.00009 0.00000 0.01225 0.01202 1.54523 A13 2.10525 0.00069 0.00000 -0.00283 -0.00301 2.10224 A14 1.68835 -0.00098 0.00000 -0.01128 -0.01216 1.67619 A15 2.11410 -0.00072 0.00000 0.00567 0.00522 2.11932 A16 1.78506 0.00087 0.00000 -0.00376 -0.00320 1.78186 A17 2.00027 -0.00019 0.00000 0.01416 0.01378 2.01405 A18 1.57073 0.00065 0.00000 -0.02956 -0.02944 1.54130 A19 1.85232 0.00112 0.00000 0.01137 0.00979 1.86211 A20 1.68167 0.00013 0.00000 -0.03903 -0.03846 1.64321 A21 1.52818 -0.00038 0.00000 -0.01564 -0.01478 1.51340 A22 2.09396 -0.00126 0.00000 0.00735 0.00741 2.10137 A23 2.10872 0.00056 0.00000 0.00452 0.00438 2.11311 A24 2.00594 0.00038 0.00000 0.00520 0.00442 2.01036 A25 1.92464 -0.00009 0.00000 0.02062 0.01891 1.94355 A26 1.52948 -0.00009 0.00000 0.01535 0.01618 1.54566 A27 1.66112 -0.00025 0.00000 -0.01263 -0.01218 1.64894 A28 2.10119 0.00024 0.00000 -0.00501 -0.00523 2.09596 A29 2.06535 0.00043 0.00000 0.00673 0.00689 2.07224 A30 2.01904 -0.00052 0.00000 -0.01414 -0.01424 2.00480 D1 -0.05265 0.00016 0.00000 0.02071 0.02064 -0.03201 D2 2.91184 0.00000 0.00000 0.02328 0.02286 2.93471 D3 -3.01944 0.00041 0.00000 0.02523 0.02540 -2.99404 D4 -0.05495 0.00025 0.00000 0.02779 0.02763 -0.02732 D5 -0.04162 0.00024 0.00000 0.04752 0.04740 0.00578 D6 -1.97292 -0.00017 0.00000 0.02561 0.02518 -1.94774 D7 2.65275 -0.00052 0.00000 0.02451 0.02459 2.67734 D8 2.92347 0.00000 0.00000 0.04196 0.04155 2.96502 D9 0.99217 -0.00041 0.00000 0.02005 0.01933 1.01150 D10 -0.66535 -0.00076 0.00000 0.01895 0.01874 -0.64661 D11 -2.96164 -0.00017 0.00000 0.00731 0.00777 -2.95387 D12 -1.06648 0.00046 0.00000 -0.00564 -0.00501 -1.07150 D13 0.57562 0.00051 0.00000 -0.04650 -0.04643 0.52919 D14 0.00052 -0.00034 0.00000 0.01011 0.01022 0.01073 D15 1.89567 0.00029 0.00000 -0.00284 -0.00257 1.89311 D16 -2.74541 0.00033 0.00000 -0.04370 -0.04399 -2.78939 D17 -0.55950 -0.00094 0.00000 -0.08461 -0.08479 -0.64429 D18 1.56339 -0.00074 0.00000 -0.08006 -0.07986 1.48353 D19 -2.70253 -0.00127 0.00000 -0.09298 -0.09294 -2.79546 D20 -2.71541 -0.00058 0.00000 -0.09213 -0.09226 -2.80766 D21 -0.59252 -0.00037 0.00000 -0.08758 -0.08732 -0.67984 D22 1.42475 -0.00091 0.00000 -0.10051 -0.10040 1.32435 D23 1.56619 -0.00068 0.00000 -0.09399 -0.09433 1.47187 D24 -2.59410 -0.00048 0.00000 -0.08944 -0.08939 -2.68350 D25 -0.57683 -0.00101 0.00000 -0.10237 -0.10247 -0.67930 D26 1.23592 -0.00194 0.00000 -0.08339 -0.08321 1.15271 D27 -0.92385 -0.00099 0.00000 -0.07865 -0.07831 -1.00215 D28 -2.92785 -0.00133 0.00000 -0.08209 -0.08207 -3.00992 D29 -2.89337 -0.00129 0.00000 -0.09129 -0.09131 -2.98467 D30 1.23005 -0.00033 0.00000 -0.08655 -0.08640 1.14365 D31 -0.77396 -0.00067 0.00000 -0.08999 -0.09017 -0.86412 D32 -0.88237 -0.00123 0.00000 -0.08422 -0.08426 -0.96663 D33 -3.04214 -0.00028 0.00000 -0.07948 -0.07935 -3.12149 D34 1.23704 -0.00062 0.00000 -0.08292 -0.08312 1.15392 D35 -0.39001 0.00006 0.00000 0.09306 0.09341 -0.29660 D36 -2.12715 0.00013 0.00000 0.06267 0.06310 -2.06405 D37 1.49434 -0.00007 0.00000 0.09499 0.09500 1.58934 D38 1.48525 0.00040 0.00000 0.05567 0.05559 1.54084 D39 -0.25190 0.00046 0.00000 0.02528 0.02528 -0.22662 D40 -2.91359 0.00026 0.00000 0.05760 0.05718 -2.85641 D41 -2.08200 -0.00039 0.00000 0.10326 0.10363 -1.97838 D42 2.46404 -0.00032 0.00000 0.07286 0.07331 2.53735 D43 -0.19766 -0.00052 0.00000 0.10518 0.10521 -0.09245 Item Value Threshold Converged? Maximum Force 0.008959 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.159092 0.001800 NO RMS Displacement 0.050380 0.001200 NO Predicted change in Energy=-7.029322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544522 -0.504672 -0.217485 2 1 0 2.687988 -1.103985 -1.130811 3 6 0 3.326556 0.644215 -0.054553 4 1 0 4.072864 0.885103 -0.828578 5 6 0 1.477841 -0.776056 0.617148 6 1 0 0.786621 -1.592628 0.361557 7 6 0 3.039988 1.570543 0.932129 8 1 0 3.543157 2.545576 0.942514 9 6 0 1.073552 2.083705 0.197946 10 6 0 0.291304 0.956626 0.339454 11 1 0 1.435638 2.387930 -0.793059 12 1 0 1.066554 2.877990 0.957404 13 1 0 -0.151667 0.477370 -0.547101 14 1 0 -0.278258 0.821208 1.272317 15 1 0 1.524842 -0.537180 1.691916 16 1 0 2.572224 1.271426 1.880514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.399309 2.149954 0.000000 4 H 2.154238 2.442478 1.101870 0.000000 5 C 1.381329 2.151129 2.426128 3.403486 0.000000 6 H 2.146893 2.465995 3.409968 4.284270 1.099956 7 C 2.423555 3.395987 1.383383 2.153312 2.836554 8 H 3.412754 4.283607 2.157831 2.484860 3.924873 9 C 3.005999 3.812265 2.685501 3.389141 2.918460 10 C 2.742729 3.485956 3.076621 3.958486 2.118294 11 H 3.150882 3.725040 2.676099 3.035575 3.464285 12 H 3.873907 4.779729 3.334879 4.024827 3.692829 13 H 2.888337 3.302278 3.516885 4.253486 2.362594 14 H 3.456234 4.275512 3.845335 4.832195 2.462597 15 H 2.164860 3.105152 2.773450 3.855931 1.101997 16 H 2.748980 3.837193 2.169538 3.120953 2.643094 6 7 8 9 10 6 H 0.000000 7 C 3.925413 0.000000 8 H 5.006070 1.097259 0.000000 9 C 3.691141 2.160840 2.620431 0.000000 10 C 2.597022 2.878093 3.669195 1.379218 0.000000 11 H 4.195141 2.493659 2.734722 1.098067 2.154232 12 H 4.518830 2.367382 2.498856 1.098961 2.162063 13 H 2.447639 3.683722 4.488670 2.153269 1.100859 14 H 2.791067 3.418770 4.205406 2.139056 1.101351 15 H 1.851700 2.704708 3.760132 3.050352 2.362674 16 H 3.701136 1.098958 1.856345 2.395172 2.770660 11 12 13 14 15 11 H 0.000000 12 H 1.854859 0.000000 13 H 2.496051 3.083922 0.000000 14 H 3.107706 2.477508 1.855945 0.000000 15 H 3.839184 3.523198 2.975432 2.296182 0.000000 16 H 3.112298 2.387514 3.734089 2.949211 2.098484 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 -1.200690 0.762801 -0.322490 2 1 0 -1.735213 1.281811 -1.134177 3 6 0 -1.299978 -0.631356 -0.255165 4 1 0 -1.931213 -1.148829 -0.995356 5 6 0 -0.299034 1.460682 0.457284 6 1 0 -0.129764 2.529665 0.261002 7 6 0 -0.473760 -1.368057 0.574524 8 1 0 -0.436007 -2.461637 0.493073 9 6 0 1.379012 -0.779602 -0.368972 10 6 0 1.529186 0.571887 -0.138389 11 1 0 1.082227 -1.144378 -1.361246 12 1 0 1.869500 -1.522812 0.275058 13 1 0 1.563654 1.275615 -0.984243 14 1 0 2.079477 0.898053 0.758142 15 1 0 -0.082386 1.146354 1.491043 16 1 0 -0.088694 -0.951973 1.515962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3612568 3.8358107 2.4567178 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 142.1035455131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001900 0.005530 0.003601 Ang= -0.79 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) = 0.113251360275 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002828023 -0.000840862 0.000427698 2 1 -0.000135034 -0.000117314 -0.000167238 3 6 -0.000126968 0.005839190 0.005779423 4 1 -0.000109222 -0.000037773 0.000190898 5 6 0.005759809 -0.004443042 0.001628926 6 1 -0.001076052 0.001477684 0.000043586 7 6 0.002133858 -0.005053074 -0.007476744 8 1 0.000501759 0.000013899 0.000071778 9 6 -0.000125273 -0.001571018 0.001980546 10 6 -0.006715136 0.006848457 -0.002934253 11 1 0.000112786 0.000244354 -0.000314488 12 1 0.000301552 -0.000444305 0.001037080 13 1 0.002311987 -0.001552582 0.000149730 14 1 0.000966708 -0.002218422 -0.000119945 15 1 -0.001156311 0.001369470 -0.000916826 16 1 0.000183560 0.000485339 0.000619831 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476744 RMS 0.002694790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007301630 RMS 0.001083652 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03926 0.00392 0.01063 0.01579 0.01808 Eigenvalues --- 0.02006 0.02426 0.02878 0.03377 0.03801 Eigenvalues --- 0.04034 0.04512 0.04968 0.05250 0.05487 Eigenvalues --- 0.05742 0.05799 0.06218 0.06989 0.07713 Eigenvalues --- 0.08397 0.09823 0.09902 0.10455 0.13135 Eigenvalues --- 0.15110 0.18814 0.27772 0.38341 0.38943 Eigenvalues --- 0.39418 0.39582 0.39710 0.40243 0.40635 Eigenvalues --- 0.41553 0.42125 0.43136 0.45328 0.47086 Eigenvalues --- 0.60886 0.84479 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D7 1 -0.55728 -0.40588 -0.30955 -0.22020 -0.19577 D36 D13 D43 D16 D41 1 -0.18638 0.18633 -0.16769 0.16376 -0.15871 RFO step: Lambda0=4.897125029D-04 Lambda=-1.07996337D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03775318 RMS(Int)= 0.00084175 Iteration 2 RMS(Cart)= 0.00096440 RMS(Int)= 0.00036240 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00036240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08207 0.00018 0.00000 0.00040 0.00040 2.08247 R2 2.64431 0.00173 0.00000 -0.00415 -0.00391 2.64040 R3 2.61033 -0.00173 0.00000 0.00635 0.00625 2.61658 R4 2.08223 -0.00022 0.00000 0.00021 0.00021 2.08244 R5 2.61421 -0.00730 0.00000 -0.00792 -0.00758 2.60663 R6 2.07861 -0.00043 0.00000 -0.00094 -0.00094 2.07767 R7 4.00300 0.00214 0.00000 -0.07695 -0.07693 3.92607 R8 2.08247 -0.00065 0.00000 -0.00225 -0.00225 2.08023 R9 2.07352 0.00024 0.00000 0.00539 0.00539 2.07891 R10 4.08340 0.00097 0.00000 -0.05319 -0.05342 4.02998 R11 2.07673 0.00032 0.00000 0.00727 0.00727 2.08400 R12 2.60634 -0.00065 0.00000 0.01105 0.01087 2.61722 R13 2.07505 0.00039 0.00000 0.00541 0.00541 2.08045 R14 2.07673 0.00039 0.00000 0.00378 0.00378 2.08052 R15 2.08032 -0.00037 0.00000 -0.00347 -0.00347 2.07685 R16 2.08125 -0.00033 0.00000 -0.00047 -0.00047 2.08078 A1 2.06049 0.00003 0.00000 0.00643 0.00662 2.06711 A2 2.08812 -0.00032 0.00000 0.00185 0.00200 2.09012 A3 2.12060 0.00029 0.00000 -0.00854 -0.00890 2.11170 A4 2.06716 -0.00011 0.00000 0.00202 0.00191 2.06907 A5 2.11420 0.00022 0.00000 0.00127 0.00132 2.11552 A6 2.08856 -0.00010 0.00000 -0.00138 -0.00141 2.08715 A7 2.08370 0.00043 0.00000 0.00562 0.00579 2.08950 A8 1.76464 0.00007 0.00000 0.01106 0.01053 1.77518 A9 2.11037 0.00057 0.00000 -0.00392 -0.00433 2.10604 A10 1.79751 -0.00124 0.00000 -0.04574 -0.04550 1.75201 A11 1.99802 -0.00004 0.00000 0.00392 0.00413 2.00215 A12 1.54523 -0.00101 0.00000 0.02144 0.02166 1.56689 A13 2.10224 -0.00008 0.00000 -0.00549 -0.00594 2.09630 A14 1.67619 0.00085 0.00000 0.02497 0.02438 1.70057 A15 2.11932 0.00004 0.00000 0.00405 0.00387 2.12319 A16 1.78186 0.00012 0.00000 0.01304 0.01350 1.79536 A17 2.01405 -0.00015 0.00000 -0.01167 -0.01184 2.00221 A18 1.54130 -0.00039 0.00000 0.00146 0.00136 1.54265 A19 1.86211 0.00122 0.00000 0.02265 0.02150 1.88361 A20 1.64321 -0.00117 0.00000 -0.02864 -0.02827 1.61495 A21 1.51340 -0.00009 0.00000 0.03976 0.04063 1.55403 A22 2.10137 -0.00022 0.00000 -0.00325 -0.00303 2.09834 A23 2.11311 -0.00001 0.00000 -0.01195 -0.01290 2.10020 A24 2.01036 0.00024 0.00000 0.00309 0.00324 2.01360 A25 1.94355 -0.00155 0.00000 -0.00281 -0.00399 1.93956 A26 1.54566 0.00018 0.00000 0.04944 0.05008 1.59575 A27 1.64894 -0.00134 0.00000 -0.05029 -0.05018 1.59876 A28 2.09596 0.00030 0.00000 -0.00106 -0.00147 2.09449 A29 2.07224 0.00133 0.00000 0.00484 0.00457 2.07681 A30 2.00480 -0.00035 0.00000 -0.00188 -0.00116 2.00364 D1 -0.03201 0.00015 0.00000 -0.01250 -0.01237 -0.04439 D2 2.93471 0.00020 0.00000 -0.00019 -0.00016 2.93454 D3 -2.99404 0.00023 0.00000 -0.01112 -0.01085 -3.00489 D4 -0.02732 0.00028 0.00000 0.00120 0.00136 -0.02596 D5 0.00578 -0.00103 0.00000 -0.03554 -0.03555 -0.02977 D6 -1.94774 0.00026 0.00000 0.01060 0.01061 -1.93714 D7 2.67734 0.00127 0.00000 -0.02082 -0.02063 2.65670 D8 2.96502 -0.00108 0.00000 -0.03650 -0.03665 2.92837 D9 1.01150 0.00021 0.00000 0.00964 0.00951 1.02101 D10 -0.64661 0.00123 0.00000 -0.02179 -0.02173 -0.66834 D11 -2.95387 -0.00036 0.00000 -0.00398 -0.00363 -2.95751 D12 -1.07150 0.00031 0.00000 0.02627 0.02669 -1.04481 D13 0.52919 0.00037 0.00000 0.04384 0.04392 0.57311 D14 0.01073 -0.00031 0.00000 0.00883 0.00903 0.01976 D15 1.89311 0.00036 0.00000 0.03908 0.03935 1.93246 D16 -2.78939 0.00042 0.00000 0.05664 0.05659 -2.73281 D17 -0.64429 -0.00026 0.00000 -0.06859 -0.06827 -0.71256 D18 1.48353 -0.00018 0.00000 -0.04835 -0.04779 1.43574 D19 -2.79546 -0.00053 0.00000 -0.04697 -0.04725 -2.84272 D20 -2.80766 -0.00027 0.00000 -0.06138 -0.06129 -2.86895 D21 -0.67984 -0.00019 0.00000 -0.04114 -0.04081 -0.72065 D22 1.32435 -0.00054 0.00000 -0.03976 -0.04028 1.28408 D23 1.47187 0.00012 0.00000 -0.06702 -0.06668 1.40519 D24 -2.68350 0.00020 0.00000 -0.04678 -0.04620 -2.72970 D25 -0.67930 -0.00015 0.00000 -0.04541 -0.04566 -0.72496 D26 1.15271 -0.00052 0.00000 -0.07070 -0.07104 1.08168 D27 -1.00215 -0.00015 0.00000 -0.06197 -0.06203 -1.06418 D28 -3.00992 -0.00042 0.00000 -0.06803 -0.06757 -3.07749 D29 -2.98467 -0.00030 0.00000 -0.06496 -0.06518 -3.04985 D30 1.14365 0.00007 0.00000 -0.05623 -0.05617 1.08747 D31 -0.86412 -0.00020 0.00000 -0.06229 -0.06171 -0.92583 D32 -0.96663 -0.00054 0.00000 -0.07568 -0.07604 -1.04267 D33 -3.12149 -0.00017 0.00000 -0.06695 -0.06704 3.09465 D34 1.15392 -0.00044 0.00000 -0.07301 -0.07257 1.08135 D35 -0.29660 0.00154 0.00000 0.07693 0.07735 -0.21925 D36 -2.06405 0.00219 0.00000 0.01681 0.01715 -2.04691 D37 1.58934 -0.00048 0.00000 0.01324 0.01326 1.60259 D38 1.54084 0.00081 0.00000 0.05519 0.05526 1.59610 D39 -0.22662 0.00147 0.00000 -0.00493 -0.00494 -0.23156 D40 -2.85641 -0.00121 0.00000 -0.00850 -0.00883 -2.86524 D41 -1.97838 0.00087 0.00000 0.01816 0.01869 -1.95969 D42 2.53735 0.00153 0.00000 -0.04195 -0.04151 2.49584 D43 -0.09245 -0.00115 0.00000 -0.04553 -0.04540 -0.13785 Item Value Threshold Converged? Maximum Force 0.007302 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.143756 0.001800 NO RMS Displacement 0.037697 0.001200 NO Predicted change in Energy=-3.439150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543245 -0.509082 -0.210564 2 1 0 2.684990 -1.128948 -1.110601 3 6 0 3.326624 0.638428 -0.062856 4 1 0 4.086806 0.859404 -0.829441 5 6 0 1.469639 -0.752386 0.629309 6 1 0 0.749501 -1.544243 0.377967 7 6 0 3.039360 1.580550 0.902832 8 1 0 3.553393 2.553153 0.895157 9 6 0 1.076910 2.075282 0.230603 10 6 0 0.297285 0.933650 0.314298 11 1 0 1.446515 2.423616 -0.746177 12 1 0 1.021969 2.844902 1.015960 13 1 0 -0.136018 0.496073 -0.595993 14 1 0 -0.275883 0.745135 1.235364 15 1 0 1.527901 -0.506403 1.700700 16 1 0 2.601488 1.298040 1.874753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101995 0.000000 3 C 1.397241 2.152460 0.000000 4 H 2.153682 2.449017 1.101980 0.000000 5 C 1.384635 2.155497 2.421127 3.402262 0.000000 6 H 2.153008 2.476777 3.405869 4.286369 1.099458 7 C 2.419161 3.394240 1.379372 2.148945 2.825142 8 H 3.408856 4.281945 2.152994 2.475389 3.916541 9 C 3.003948 3.827772 2.685494 3.414898 2.882518 10 C 2.720533 3.462050 3.066969 3.959056 2.077586 11 H 3.176542 3.779859 2.681162 3.069988 3.461139 12 H 3.881734 4.804101 3.368057 4.091569 3.645599 13 H 2.887446 3.295998 3.506336 4.244851 2.374478 14 H 3.407529 4.216931 3.830773 4.827995 2.378385 15 H 2.164223 3.103197 2.766980 3.849031 1.100809 16 H 2.760006 3.848323 2.171461 3.116287 2.652633 6 7 8 9 10 6 H 0.000000 7 C 3.909382 0.000000 8 H 4.991788 1.100112 0.000000 9 C 3.637289 2.132572 2.608248 0.000000 10 C 2.519624 2.878164 3.682720 1.384971 0.000000 11 H 4.182514 2.442774 2.673890 1.100928 2.159938 12 H 4.443632 2.383539 2.551043 1.100963 2.161106 13 H 2.428091 3.674996 4.479605 2.156005 1.099024 14 H 2.650998 3.435016 4.248297 2.146832 1.101101 15 H 1.852739 2.697494 3.756647 3.004942 2.347399 16 H 3.707937 1.102804 1.855004 2.373114 2.806627 11 12 13 14 15 11 H 0.000000 12 H 1.860873 0.000000 13 H 2.498477 3.075114 0.000000 14 H 3.116161 2.478221 1.853500 0.000000 15 H 3.818224 3.457757 3.008053 2.244219 0.000000 16 H 3.077362 2.371748 3.773815 2.998964 2.106869 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 -1.122549 0.878262 -0.307242 2 1 0 -1.613739 1.465351 -1.099991 3 6 0 -1.359107 -0.497811 -0.254864 4 1 0 -2.060734 -0.939574 -0.980759 5 6 0 -0.135597 1.462067 0.468847 6 1 0 0.171509 2.499006 0.270728 7 6 0 -0.599158 -1.323687 0.547055 8 1 0 -0.680565 -2.416319 0.448195 9 6 0 1.293732 -0.906138 -0.342036 10 6 0 1.559048 0.441792 -0.166431 11 1 0 0.970471 -1.283993 -1.324264 12 1 0 1.750800 -1.654169 0.324040 13 1 0 1.661429 1.100205 -1.040424 14 1 0 2.123589 0.763215 0.722615 15 1 0 0.047365 1.116486 1.497865 16 1 0 -0.188338 -0.977122 1.510017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3940998 3.8786766 2.4693695 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 142.3366361208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998840 -0.001824 -0.002233 0.048073 Ang= -5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112729261213 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003762059 0.003604863 -0.002159378 2 1 0.000053831 -0.000021958 0.000425634 3 6 0.000633363 -0.007511654 -0.003429711 4 1 -0.000341753 0.000013674 -0.000338489 5 6 -0.004338581 0.002439887 0.000364459 6 1 0.000614825 -0.001061698 0.000493350 7 6 -0.006793891 0.005889693 0.002830965 8 1 -0.000623976 -0.000855977 -0.000116194 9 6 0.008707119 0.001699818 0.002099423 10 6 -0.001177953 -0.003570651 0.000973875 11 1 -0.002377139 0.000514038 0.000707237 12 1 0.000594694 -0.000985685 -0.000186308 13 1 0.001462825 -0.001236946 -0.001275592 14 1 -0.002140390 0.001215556 -0.000226840 15 1 0.000377266 -0.000187589 0.000775352 16 1 0.001587702 0.000054630 -0.000937783 ------------------------------------------------------------------- Cartesian Forces: Max 0.008707119 RMS 0.002657654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560265 RMS 0.001137705 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05045 -0.00011 0.01063 0.01577 0.01824 Eigenvalues --- 0.02118 0.02433 0.03072 0.03508 0.03808 Eigenvalues --- 0.04072 0.04568 0.04977 0.05266 0.05476 Eigenvalues --- 0.05778 0.05854 0.06216 0.07073 0.07726 Eigenvalues --- 0.08433 0.09840 0.09907 0.10469 0.13196 Eigenvalues --- 0.15261 0.18826 0.27868 0.38434 0.38952 Eigenvalues --- 0.39418 0.39583 0.39709 0.40240 0.40641 Eigenvalues --- 0.41562 0.42127 0.43144 0.45354 0.47051 Eigenvalues --- 0.60903 0.84494 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D10 D13 1 0.56021 0.44224 0.27683 0.20745 -0.20494 D7 D16 R5 D43 A26 1 0.18958 -0.18639 -0.15222 0.14486 -0.14485 RFO step: Lambda0=4.469366621D-04 Lambda=-2.45137835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10533406 RMS(Int)= 0.00788917 Iteration 2 RMS(Cart)= 0.00909700 RMS(Int)= 0.00180813 Iteration 3 RMS(Cart)= 0.00006558 RMS(Int)= 0.00180679 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00180679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08247 -0.00033 0.00000 -0.00168 -0.00168 2.08079 R2 2.64040 -0.00358 0.00000 -0.00102 0.00081 2.64121 R3 2.61658 0.00319 0.00000 0.01713 0.01789 2.63448 R4 2.08244 0.00000 0.00000 0.00050 0.00050 2.08294 R5 2.60663 0.00556 0.00000 -0.00356 -0.00244 2.60420 R6 2.07767 0.00025 0.00000 0.00220 0.00220 2.07987 R7 3.92607 -0.00162 0.00000 0.02068 0.02006 3.94613 R8 2.08023 0.00073 0.00000 0.00447 0.00447 2.08470 R9 2.07891 -0.00105 0.00000 -0.00177 -0.00177 2.07714 R10 4.02998 -0.00468 0.00000 0.02475 0.02413 4.05410 R11 2.08400 -0.00147 0.00000 -0.00577 -0.00577 2.07822 R12 2.61722 0.00331 0.00000 0.00334 0.00151 2.61873 R13 2.08045 -0.00126 0.00000 -0.00596 -0.00596 2.07449 R14 2.08052 -0.00085 0.00000 -0.00176 -0.00176 2.07876 R15 2.07685 0.00097 0.00000 0.00551 0.00551 2.08237 R16 2.08078 0.00072 0.00000 0.00061 0.00061 2.08139 A1 2.06711 -0.00019 0.00000 0.00577 0.00684 2.07394 A2 2.09012 -0.00042 0.00000 -0.00658 -0.00548 2.08464 A3 2.11170 0.00063 0.00000 0.00476 0.00223 2.11393 A4 2.06907 -0.00008 0.00000 -0.00732 -0.00638 2.06269 A5 2.11552 -0.00039 0.00000 -0.00078 -0.00286 2.11266 A6 2.08715 0.00042 0.00000 0.00920 0.01023 2.09739 A7 2.08950 -0.00051 0.00000 -0.01670 -0.01500 2.07450 A8 1.77518 -0.00006 0.00000 -0.02181 -0.02505 1.75013 A9 2.10604 0.00016 0.00000 0.02202 0.02095 2.12699 A10 1.75201 0.00093 0.00000 0.04812 0.04980 1.80180 A11 2.00215 -0.00007 0.00000 -0.00971 -0.00987 1.99228 A12 1.56689 0.00015 0.00000 -0.01354 -0.01241 1.55448 A13 2.09630 0.00019 0.00000 -0.00187 -0.00050 2.09580 A14 1.70057 -0.00004 0.00000 0.02868 0.02553 1.72610 A15 2.12319 -0.00034 0.00000 0.00115 0.00036 2.12355 A16 1.79536 -0.00024 0.00000 -0.01953 -0.01790 1.77746 A17 2.00221 -0.00005 0.00000 -0.00142 -0.00170 2.00051 A18 1.54265 0.00079 0.00000 -0.00508 -0.00444 1.53822 A19 1.88361 0.00090 0.00000 0.05363 0.04519 1.92879 A20 1.61495 0.00019 0.00000 -0.05236 -0.04894 1.56601 A21 1.55403 -0.00027 0.00000 -0.00360 -0.00005 1.55398 A22 2.09834 -0.00056 0.00000 0.00797 0.00853 2.10687 A23 2.10020 0.00012 0.00000 -0.00836 -0.00744 2.09277 A24 2.01360 0.00010 0.00000 -0.00015 -0.00086 2.01274 A25 1.93956 -0.00079 0.00000 -0.02263 -0.03142 1.90814 A26 1.59575 -0.00023 0.00000 -0.00248 0.00073 1.59648 A27 1.59876 0.00120 0.00000 0.02301 0.02628 1.62505 A28 2.09449 0.00014 0.00000 -0.01514 -0.01557 2.07892 A29 2.07681 -0.00031 0.00000 -0.00315 -0.00124 2.07558 A30 2.00364 0.00013 0.00000 0.02229 0.02175 2.02539 D1 -0.04439 0.00040 0.00000 0.03467 0.03478 -0.00960 D2 2.93454 0.00007 0.00000 0.04323 0.04287 2.97741 D3 -3.00489 0.00031 0.00000 0.01052 0.01101 -2.99388 D4 -0.02596 -0.00002 0.00000 0.01908 0.01909 -0.00687 D5 -0.02977 0.00064 0.00000 0.05482 0.05458 0.02481 D6 -1.93714 -0.00025 0.00000 0.01762 0.01687 -1.92026 D7 2.65670 -0.00045 0.00000 0.04123 0.04211 2.69881 D8 2.92837 0.00075 0.00000 0.08057 0.07977 3.00814 D9 1.02101 -0.00014 0.00000 0.04337 0.04206 1.06307 D10 -0.66834 -0.00033 0.00000 0.06698 0.06730 -0.60104 D11 -2.95751 0.00023 0.00000 0.02978 0.03055 -2.92696 D12 -1.04481 -0.00003 0.00000 0.02456 0.02570 -1.01911 D13 0.57311 0.00082 0.00000 0.03659 0.03645 0.60956 D14 0.01976 -0.00015 0.00000 0.03690 0.03724 0.05700 D15 1.93246 -0.00041 0.00000 0.03169 0.03239 1.96485 D16 -2.73281 0.00044 0.00000 0.04372 0.04314 -2.68966 D17 -0.71256 -0.00034 0.00000 -0.18824 -0.18661 -0.89917 D18 1.43574 -0.00051 0.00000 -0.21258 -0.21166 1.22408 D19 -2.84272 -0.00035 0.00000 -0.18943 -0.18856 -3.03128 D20 -2.86895 -0.00011 0.00000 -0.18020 -0.17927 -3.04822 D21 -0.72065 -0.00028 0.00000 -0.20454 -0.20432 -0.92497 D22 1.28408 -0.00012 0.00000 -0.18139 -0.18123 1.10285 D23 1.40519 -0.00014 0.00000 -0.17151 -0.17062 1.23457 D24 -2.72970 -0.00032 0.00000 -0.19584 -0.19567 -2.92536 D25 -0.72496 -0.00015 0.00000 -0.17269 -0.17257 -0.89754 D26 1.08168 -0.00039 0.00000 -0.16981 -0.17175 0.90993 D27 -1.06418 -0.00010 0.00000 -0.17083 -0.17135 -1.23553 D28 -3.07749 -0.00019 0.00000 -0.17041 -0.17094 3.03476 D29 -3.04985 -0.00027 0.00000 -0.16750 -0.16884 3.06450 D30 1.08747 0.00002 0.00000 -0.16852 -0.16843 0.91904 D31 -0.92583 -0.00008 0.00000 -0.16810 -0.16803 -1.09386 D32 -1.04267 -0.00015 0.00000 -0.17165 -0.17281 -1.21548 D33 3.09465 0.00014 0.00000 -0.17267 -0.17240 2.92225 D34 1.08135 0.00005 0.00000 -0.17224 -0.17199 0.90935 D35 -0.21925 0.00015 0.00000 0.21344 0.21364 -0.00561 D36 -2.04691 0.00091 0.00000 0.24077 0.24204 -1.80486 D37 1.60259 0.00096 0.00000 0.22566 0.22505 1.82764 D38 1.59610 0.00074 0.00000 0.18821 0.18713 1.78323 D39 -0.23156 0.00150 0.00000 0.21553 0.21553 -0.01603 D40 -2.86524 0.00155 0.00000 0.20043 0.19853 -2.66671 D41 -1.95969 -0.00016 0.00000 0.18666 0.18757 -1.77212 D42 2.49584 0.00061 0.00000 0.21398 0.21597 2.71181 D43 -0.13785 0.00066 0.00000 0.19888 0.19897 0.06113 Item Value Threshold Converged? Maximum Force 0.005560 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.355174 0.001800 NO RMS Displacement 0.107913 0.001200 NO Predicted change in Energy=-2.224146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528904 -0.521190 -0.194713 2 1 0 2.657167 -1.186676 -1.062535 3 6 0 3.322428 0.625611 -0.101750 4 1 0 4.057209 0.816426 -0.900892 5 6 0 1.465328 -0.734359 0.681011 6 1 0 0.787727 -1.582015 0.497428 7 6 0 3.073491 1.586575 0.854121 8 1 0 3.567253 2.566620 0.791715 9 6 0 1.055220 2.075394 0.315495 10 6 0 0.281242 0.928348 0.240640 11 1 0 1.422538 2.564429 -0.596111 12 1 0 0.994204 2.721199 1.203910 13 1 0 0.024267 0.518644 -0.749504 14 1 0 -0.430223 0.711870 1.053101 15 1 0 1.502819 -0.406280 1.733604 16 1 0 2.704150 1.322573 1.855788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101108 0.000000 3 C 1.397668 2.156401 0.000000 4 H 2.150261 2.449216 1.102244 0.000000 5 C 1.394105 2.159867 2.431267 3.409575 0.000000 6 H 2.153162 2.466695 3.414285 4.289211 1.100621 7 C 2.416464 3.396736 1.378082 2.154275 2.828938 8 H 3.403789 4.284126 2.150752 2.483577 3.914947 9 C 3.028911 3.886682 2.723269 3.475131 2.862953 10 C 2.709737 3.437529 3.075336 3.946333 2.088200 11 H 3.302455 3.976512 2.759164 3.176460 3.537637 12 H 3.850264 4.813908 3.393651 4.176165 3.526509 13 H 2.768077 3.152501 3.362870 4.046753 2.386010 14 H 3.440045 4.196709 3.927278 4.895515 2.413119 15 H 2.187341 3.124089 2.782858 3.867879 1.103174 16 H 2.763101 3.849045 2.167943 3.112272 2.673154 6 7 8 9 10 6 H 0.000000 7 C 3.923252 0.000000 8 H 5.002354 1.099175 0.000000 9 C 3.671687 2.145339 2.603536 0.000000 10 C 2.573789 2.933645 3.712882 1.385770 0.000000 11 H 4.334952 2.405206 2.554578 1.097772 2.163208 12 H 4.365707 2.394402 2.610437 1.100031 2.156506 13 H 2.559390 3.606917 4.372907 2.149548 1.101942 14 H 2.655952 3.616726 4.414548 2.147044 1.101426 15 H 1.849822 2.685511 3.739944 2.893110 2.345725 16 H 3.735566 1.099748 1.850635 2.378700 2.938469 11 12 13 14 15 11 H 0.000000 12 H 1.856912 0.000000 13 H 2.482726 3.099653 0.000000 14 H 3.095900 2.467618 1.869032 0.000000 15 H 3.776126 3.212537 3.034374 2.334522 0.000000 16 H 3.032580 2.303262 3.823038 3.292652 2.108805 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 -1.076450 0.938177 -0.287485 2 1 0 -1.545147 1.588023 -1.042774 3 6 0 -1.388376 -0.424234 -0.283623 4 1 0 -2.103031 -0.796799 -1.035557 5 6 0 -0.055782 1.445918 0.514988 6 1 0 0.244166 2.497592 0.390972 7 6 0 -0.691047 -1.310761 0.508154 8 1 0 -0.805412 -2.393286 0.355691 9 6 0 1.280861 -0.963599 -0.262258 10 6 0 1.576960 0.390076 -0.246544 11 1 0 0.998169 -1.464908 -1.197073 12 1 0 1.682984 -1.622128 0.521773 13 1 0 1.540221 0.957913 -1.190201 14 1 0 2.262595 0.776451 0.524013 15 1 0 0.162849 1.028872 1.512619 16 1 0 -0.314393 -1.025189 1.501143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872058 3.8362468 2.4465948 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 142.0938924558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.001710 0.000051 0.022638 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112161291610 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005186668 -0.000242645 0.008698697 2 1 -0.000160447 0.000305739 0.000123405 3 6 -0.001662202 -0.006802791 -0.003221842 4 1 -0.000746255 0.000991193 -0.000141458 5 6 0.005656620 0.001824701 -0.005429743 6 1 -0.000858159 0.001799571 -0.000364223 7 6 -0.003194361 0.004886550 0.001916161 8 1 0.000190457 -0.000256961 0.000141401 9 6 0.003535662 -0.000234495 0.002754132 10 6 0.002283177 0.000433699 -0.002244019 11 1 -0.000396230 -0.000114067 -0.000921202 12 1 -0.000851356 0.000480486 -0.000371805 13 1 -0.000996670 -0.000117575 0.001563637 14 1 0.000984138 -0.002123918 -0.000833049 15 1 0.001727980 -0.000311844 -0.001870359 16 1 -0.000325685 -0.000517643 0.000200269 ------------------------------------------------------------------- Cartesian Forces: Max 0.008698697 RMS 0.002581372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010453473 RMS 0.001474936 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04998 0.00137 0.01076 0.01603 0.01826 Eigenvalues --- 0.02117 0.02430 0.03099 0.03522 0.03817 Eigenvalues --- 0.04080 0.04567 0.04951 0.05267 0.05459 Eigenvalues --- 0.05779 0.05848 0.06225 0.07118 0.07759 Eigenvalues --- 0.08421 0.09861 0.09915 0.10441 0.13108 Eigenvalues --- 0.15277 0.18822 0.27712 0.38409 0.38950 Eigenvalues --- 0.39422 0.39583 0.39706 0.40187 0.40649 Eigenvalues --- 0.41560 0.42119 0.43145 0.45339 0.47120 Eigenvalues --- 0.60867 0.84259 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 0.56162 0.44188 0.26458 -0.20875 0.20448 D16 D7 R5 A26 A12 1 -0.19070 0.18786 -0.15640 -0.15050 -0.14260 RFO step: Lambda0=1.809385023D-04 Lambda=-1.03293013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079167 RMS(Int)= 0.00034565 Iteration 2 RMS(Cart)= 0.00039306 RMS(Int)= 0.00012815 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 -0.00030 0.00000 0.00123 0.00123 2.08203 R2 2.64121 -0.00284 0.00000 0.00347 0.00343 2.64464 R3 2.63448 -0.01045 0.00000 -0.03050 -0.03046 2.60401 R4 2.08294 -0.00022 0.00000 -0.00027 -0.00027 2.08267 R5 2.60420 0.00387 0.00000 0.00215 0.00207 2.60626 R6 2.07987 -0.00080 0.00000 -0.00134 -0.00134 2.07853 R7 3.94613 -0.00214 0.00000 0.03731 0.03737 3.98350 R8 2.08470 -0.00182 0.00000 -0.00341 -0.00341 2.08129 R9 2.07714 -0.00015 0.00000 -0.00183 -0.00183 2.07531 R10 4.05410 -0.00302 0.00000 0.01498 0.01495 4.06905 R11 2.07822 0.00042 0.00000 -0.00042 -0.00042 2.07780 R12 2.61873 -0.00040 0.00000 -0.00834 -0.00829 2.61043 R13 2.07449 0.00058 0.00000 0.00191 0.00191 2.07640 R14 2.07876 0.00003 0.00000 -0.00117 -0.00117 2.07759 R15 2.08237 -0.00113 0.00000 -0.00260 -0.00260 2.07977 R16 2.08139 -0.00083 0.00000 0.00015 0.00015 2.08154 A1 2.07394 -0.00052 0.00000 -0.01226 -0.01243 2.06151 A2 2.08464 -0.00035 0.00000 0.00531 0.00509 2.08973 A3 2.11393 0.00080 0.00000 0.00320 0.00327 2.11720 A4 2.06269 0.00072 0.00000 -0.00060 -0.00077 2.06192 A5 2.11266 0.00002 0.00000 0.00832 0.00824 2.12091 A6 2.09739 -0.00078 0.00000 -0.01166 -0.01178 2.08561 A7 2.07450 0.00026 0.00000 0.01910 0.01886 2.09336 A8 1.75013 0.00065 0.00000 -0.01821 -0.01826 1.73187 A9 2.12699 -0.00063 0.00000 -0.01543 -0.01545 2.11154 A10 1.80180 -0.00142 0.00000 -0.01111 -0.01092 1.79089 A11 1.99228 0.00052 0.00000 0.00752 0.00749 1.99977 A12 1.55448 0.00034 0.00000 0.00275 0.00258 1.55706 A13 2.09580 0.00078 0.00000 0.00227 0.00225 2.09805 A14 1.72610 -0.00081 0.00000 -0.00643 -0.00646 1.71964 A15 2.12355 -0.00084 0.00000 -0.00366 -0.00372 2.11983 A16 1.77746 -0.00005 0.00000 0.00456 0.00465 1.78211 A17 2.00051 0.00008 0.00000 0.00591 0.00592 2.00643 A18 1.53822 0.00077 0.00000 -0.01022 -0.01033 1.52789 A19 1.92879 -0.00167 0.00000 -0.01963 -0.01973 1.90906 A20 1.56601 0.00191 0.00000 0.01089 0.01083 1.57683 A21 1.55398 0.00025 0.00000 0.01298 0.01300 1.56697 A22 2.10687 -0.00099 0.00000 -0.01175 -0.01171 2.09515 A23 2.09277 0.00069 0.00000 0.00559 0.00567 2.09844 A24 2.01274 0.00018 0.00000 0.00556 0.00545 2.01819 A25 1.90814 0.00107 0.00000 0.02135 0.02126 1.92940 A26 1.59648 -0.00100 0.00000 -0.01297 -0.01331 1.58317 A27 1.62505 -0.00102 0.00000 -0.03856 -0.03850 1.58655 A28 2.07892 0.00101 0.00000 0.01992 0.01993 2.09885 A29 2.07558 0.00024 0.00000 0.01412 0.01418 2.08975 A30 2.02539 -0.00092 0.00000 -0.02251 -0.02308 2.00230 D1 -0.00960 -0.00033 0.00000 0.02297 0.02314 0.01354 D2 2.97741 -0.00068 0.00000 -0.00703 -0.00699 2.97042 D3 -2.99388 0.00023 0.00000 0.04996 0.05002 -2.94386 D4 -0.00687 -0.00012 0.00000 0.01995 0.01989 0.01302 D5 0.02481 -0.00079 0.00000 -0.00296 -0.00300 0.02181 D6 -1.92026 0.00039 0.00000 0.01474 0.01495 -1.90531 D7 2.69881 -0.00029 0.00000 0.02683 0.02684 2.72565 D8 3.00814 -0.00137 0.00000 -0.03166 -0.03187 2.97628 D9 1.06307 -0.00019 0.00000 -0.01396 -0.01391 1.04916 D10 -0.60104 -0.00087 0.00000 -0.00187 -0.00202 -0.60306 D11 -2.92696 -0.00032 0.00000 -0.02736 -0.02734 -2.95430 D12 -1.01911 -0.00063 0.00000 -0.02530 -0.02520 -1.04431 D13 0.60956 -0.00038 0.00000 -0.04220 -0.04217 0.56739 D14 0.05700 -0.00054 0.00000 -0.05694 -0.05688 0.00013 D15 1.96485 -0.00085 0.00000 -0.05487 -0.05474 1.91011 D16 -2.68966 -0.00061 0.00000 -0.07177 -0.07171 -2.76137 D17 -0.89917 -0.00060 0.00000 -0.02112 -0.02127 -0.92043 D18 1.22408 0.00034 0.00000 0.00026 0.00000 1.22408 D19 -3.03128 -0.00072 0.00000 -0.02540 -0.02521 -3.05649 D20 -3.04822 -0.00062 0.00000 -0.03060 -0.03077 -3.07899 D21 -0.92497 0.00032 0.00000 -0.00922 -0.00950 -0.93447 D22 1.10285 -0.00074 0.00000 -0.03488 -0.03471 1.06814 D23 1.23457 -0.00112 0.00000 -0.03805 -0.03813 1.19644 D24 -2.92536 -0.00018 0.00000 -0.01667 -0.01687 -2.94223 D25 -0.89754 -0.00123 0.00000 -0.04233 -0.04208 -0.93962 D26 0.90993 -0.00119 0.00000 -0.02104 -0.02097 0.88896 D27 -1.23553 -0.00056 0.00000 -0.00837 -0.00829 -1.24382 D28 3.03476 -0.00069 0.00000 -0.01353 -0.01357 3.02119 D29 3.06450 -0.00066 0.00000 -0.01940 -0.01935 3.04515 D30 0.91904 -0.00002 0.00000 -0.00673 -0.00667 0.91237 D31 -1.09386 -0.00016 0.00000 -0.01189 -0.01195 -1.10581 D32 -1.21548 -0.00041 0.00000 -0.01528 -0.01526 -1.23073 D33 2.92225 0.00022 0.00000 -0.00261 -0.00258 2.91967 D34 0.90935 0.00009 0.00000 -0.00777 -0.00786 0.90149 D35 -0.00561 -0.00099 0.00000 0.02297 0.02286 0.01725 D36 -1.80486 -0.00094 0.00000 0.01542 0.01521 -1.78966 D37 1.82764 -0.00142 0.00000 -0.00384 -0.00396 1.82368 D38 1.78323 -0.00022 0.00000 0.01720 0.01726 1.80049 D39 -0.01603 -0.00017 0.00000 0.00965 0.00961 -0.00642 D40 -2.66671 -0.00065 0.00000 -0.00961 -0.00956 -2.67627 D41 -1.77212 -0.00054 0.00000 0.01687 0.01690 -1.75522 D42 2.71181 -0.00049 0.00000 0.00932 0.00925 2.72106 D43 0.06113 -0.00097 0.00000 -0.00995 -0.00992 0.05120 Item Value Threshold Converged? Maximum Force 0.010453 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.095561 0.001800 NO RMS Displacement 0.020895 0.001200 NO Predicted change in Energy=-4.446536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522979 -0.535991 -0.177526 2 1 0 2.646839 -1.188054 -1.056930 3 6 0 3.308750 0.619289 -0.097199 4 1 0 4.006640 0.831690 -0.923308 5 6 0 1.473411 -0.749775 0.689391 6 1 0 0.775985 -1.581697 0.512467 7 6 0 3.076455 1.584106 0.860555 8 1 0 3.583347 2.556432 0.799712 9 6 0 1.056022 2.093313 0.317375 10 6 0 0.301652 0.939810 0.224794 11 1 0 1.418720 2.588069 -0.594209 12 1 0 0.982156 2.733002 1.208468 13 1 0 0.055983 0.515483 -0.760520 14 1 0 -0.411098 0.687404 1.025786 15 1 0 1.523501 -0.408545 1.735371 16 1 0 2.692384 1.322634 1.857086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101761 0.000000 3 C 1.399485 2.150743 0.000000 4 H 2.151277 2.438500 1.102099 0.000000 5 C 1.377985 2.149106 2.421059 3.393977 0.000000 6 H 2.149787 2.473471 3.410415 4.280540 1.099909 7 C 2.424616 3.397968 1.379176 2.147916 2.836556 8 H 3.412104 4.283146 2.152296 2.474411 3.923647 9 C 3.051251 3.897022 2.723858 3.440514 2.897543 10 C 2.697062 3.416214 3.041225 3.880305 2.107977 11 H 3.339576 3.997686 2.774045 3.144917 3.576566 12 H 3.870586 4.824715 3.403761 4.160164 3.555350 13 H 2.744367 3.114873 3.321334 3.966633 2.390026 14 H 3.399039 4.148014 3.886258 4.830755 2.393746 15 H 2.162030 3.109094 2.757148 3.843532 1.101372 16 H 2.760947 3.846701 2.166525 3.114304 2.672879 6 7 8 9 10 6 H 0.000000 7 C 3.928822 0.000000 8 H 5.008783 1.098207 0.000000 9 C 3.690823 2.153250 2.614288 0.000000 10 C 2.581810 2.918705 3.703177 1.381381 0.000000 11 H 4.361742 2.423296 2.574806 1.098782 2.152990 12 H 4.375335 2.413937 2.639025 1.099411 2.155514 13 H 2.556768 3.590695 4.363725 2.156729 1.100568 14 H 2.611796 3.604775 4.415877 2.151944 1.101503 15 H 1.852177 2.673505 3.729546 2.913510 2.364914 16 H 3.730378 1.099524 1.853137 2.375360 2.920022 11 12 13 14 15 11 H 0.000000 12 H 1.860441 0.000000 13 H 2.486026 3.106783 0.000000 14 H 3.095989 2.481734 1.854348 0.000000 15 H 3.797054 3.231099 3.039228 2.333943 0.000000 16 H 3.038486 2.309702 3.801837 3.275084 2.092386 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 -1.205012 0.772983 -0.285731 2 1 0 -1.752657 1.331512 -1.061622 3 6 0 -1.292077 -0.623771 -0.293228 4 1 0 -1.893831 -1.102808 -1.082556 5 6 0 -0.297199 1.429511 0.516570 6 1 0 -0.137546 2.510841 0.393937 7 6 0 -0.485309 -1.400795 0.511437 8 1 0 -0.443292 -2.488524 0.366043 9 6 0 1.427538 -0.769250 -0.249256 10 6 0 1.486957 0.610851 -0.251643 11 1 0 1.242327 -1.313519 -1.185626 12 1 0 1.927732 -1.343476 0.543698 13 1 0 1.355353 1.169932 -1.190449 14 1 0 2.078181 1.133548 0.516831 15 1 0 -0.031364 1.037034 1.510710 16 1 0 -0.154293 -1.051711 1.500134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3606415 3.8524272 2.4494708 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 142.1413063951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997025 0.001528 0.003330 -0.076994 Ang= 8.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111730516317 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000606417 -0.000213849 -0.001778320 2 1 0.000019996 -0.000235270 -0.000131413 3 6 0.000442381 0.003127321 0.000803504 4 1 0.000464012 -0.000295723 0.000181884 5 6 0.001949670 -0.004417359 0.003317880 6 1 -0.000504723 0.001146523 -0.000277249 7 6 0.001612685 -0.002111590 -0.001298267 8 1 -0.000305492 0.000211132 -0.000082578 9 6 -0.002940568 -0.002429808 -0.000999546 10 6 -0.003884321 0.005207113 -0.000755206 11 1 0.001049646 -0.000005312 0.000335789 12 1 0.000377912 -0.000028092 -0.000076594 13 1 0.000631405 0.000406406 0.000070296 14 1 0.001364748 -0.000860652 0.000319225 15 1 -0.000800405 0.000416674 -0.000091165 16 1 -0.000083363 0.000082486 0.000461761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207113 RMS 0.001603866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003159620 RMS 0.000665758 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06217 0.00162 0.01141 0.01608 0.01870 Eigenvalues --- 0.02340 0.02389 0.03009 0.03494 0.03788 Eigenvalues --- 0.04069 0.04563 0.05029 0.05290 0.05484 Eigenvalues --- 0.05697 0.06140 0.06211 0.07019 0.07871 Eigenvalues --- 0.08417 0.09832 0.09976 0.10413 0.13087 Eigenvalues --- 0.15369 0.18822 0.27695 0.38453 0.38951 Eigenvalues --- 0.39449 0.39587 0.39719 0.40199 0.40673 Eigenvalues --- 0.41593 0.42118 0.43142 0.45330 0.47399 Eigenvalues --- 0.60897 0.84212 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D16 D13 1 0.59040 0.41945 0.24750 -0.23178 -0.22216 D7 D10 R5 A12 A26 1 0.19451 0.18617 -0.15809 -0.13166 -0.13149 RFO step: Lambda0=1.631268254D-04 Lambda=-2.89343009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01228190 RMS(Int)= 0.00011018 Iteration 2 RMS(Cart)= 0.00011587 RMS(Int)= 0.00005194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 0.00025 0.00000 -0.00002 -0.00002 2.08200 R2 2.64464 0.00122 0.00000 -0.00347 -0.00345 2.64119 R3 2.60401 0.00225 0.00000 0.01052 0.01053 2.61454 R4 2.08267 0.00010 0.00000 -0.00008 -0.00008 2.08258 R5 2.60626 -0.00189 0.00000 0.00692 0.00694 2.61320 R6 2.07853 -0.00050 0.00000 -0.00190 -0.00190 2.07663 R7 3.98350 0.00316 0.00000 0.01135 0.01135 3.99484 R8 2.08129 0.00001 0.00000 -0.00077 -0.00077 2.08052 R9 2.07531 0.00005 0.00000 0.00154 0.00154 2.07685 R10 4.06905 0.00137 0.00000 -0.04136 -0.04137 4.02768 R11 2.07780 0.00043 0.00000 0.00195 0.00195 2.07975 R12 2.61043 -0.00214 0.00000 0.00221 0.00219 2.61262 R13 2.07640 0.00007 0.00000 0.00162 0.00162 2.07802 R14 2.07759 -0.00010 0.00000 0.00136 0.00136 2.07894 R15 2.07977 -0.00036 0.00000 -0.00170 -0.00170 2.07808 R16 2.08154 -0.00045 0.00000 -0.00159 -0.00159 2.07995 A1 2.06151 0.00020 0.00000 0.00559 0.00560 2.06712 A2 2.08973 0.00008 0.00000 0.00044 0.00045 2.09019 A3 2.11720 -0.00028 0.00000 -0.00501 -0.00505 2.11215 A4 2.06192 0.00011 0.00000 0.00395 0.00396 2.06588 A5 2.12091 -0.00043 0.00000 -0.00295 -0.00300 2.11791 A6 2.08561 0.00033 0.00000 0.00042 0.00042 2.08603 A7 2.09336 0.00019 0.00000 0.00472 0.00468 2.09804 A8 1.73187 -0.00002 0.00000 -0.00025 -0.00028 1.73160 A9 2.11154 0.00040 0.00000 -0.00251 -0.00254 2.10900 A10 1.79089 -0.00067 0.00000 -0.01695 -0.01693 1.77396 A11 1.99977 -0.00009 0.00000 0.00284 0.00283 2.00260 A12 1.55706 -0.00050 0.00000 0.00473 0.00475 1.56182 A13 2.09805 -0.00023 0.00000 -0.00789 -0.00792 2.09013 A14 1.71964 0.00062 0.00000 0.01198 0.01197 1.73161 A15 2.11983 0.00029 0.00000 0.00076 0.00058 2.12041 A16 1.78211 -0.00030 0.00000 -0.00235 -0.00231 1.77980 A17 2.00643 -0.00004 0.00000 -0.00053 -0.00057 2.00586 A18 1.52789 -0.00037 0.00000 0.01186 0.01184 1.53973 A19 1.90906 0.00100 0.00000 0.01159 0.01152 1.92058 A20 1.57683 -0.00103 0.00000 -0.01114 -0.01111 1.56572 A21 1.56697 -0.00049 0.00000 0.01588 0.01592 1.58290 A22 2.09515 0.00055 0.00000 0.00480 0.00479 2.09994 A23 2.09844 -0.00018 0.00000 -0.00578 -0.00595 2.09248 A24 2.01819 -0.00020 0.00000 -0.00609 -0.00607 2.01212 A25 1.92940 -0.00090 0.00000 -0.01294 -0.01301 1.91639 A26 1.58317 0.00065 0.00000 0.02003 0.02006 1.60323 A27 1.58655 -0.00057 0.00000 -0.01458 -0.01459 1.57196 A28 2.09885 -0.00033 0.00000 -0.00596 -0.00592 2.09293 A29 2.08975 0.00052 0.00000 0.00290 0.00274 2.09249 A30 2.00230 0.00021 0.00000 0.00736 0.00744 2.00975 D1 0.01354 -0.00013 0.00000 -0.00610 -0.00610 0.00745 D2 2.97042 -0.00001 0.00000 0.00277 0.00279 2.97320 D3 -2.94386 -0.00006 0.00000 -0.01253 -0.01254 -2.95639 D4 0.01302 0.00005 0.00000 -0.00366 -0.00365 0.00936 D5 0.02181 -0.00076 0.00000 -0.02552 -0.02553 -0.00372 D6 -1.90531 -0.00001 0.00000 -0.00655 -0.00653 -1.91184 D7 2.72565 0.00051 0.00000 -0.01147 -0.01145 2.71420 D8 2.97628 -0.00082 0.00000 -0.01846 -0.01848 2.95780 D9 1.04916 -0.00006 0.00000 0.00050 0.00052 1.04967 D10 -0.60306 0.00046 0.00000 -0.00442 -0.00440 -0.60747 D11 -2.95430 0.00020 0.00000 0.00200 0.00203 -2.95227 D12 -1.04431 0.00016 0.00000 0.00430 0.00429 -1.04002 D13 0.56739 0.00016 0.00000 0.02590 0.02590 0.59328 D14 0.00013 0.00030 0.00000 0.01135 0.01137 0.01150 D15 1.91011 0.00026 0.00000 0.01365 0.01363 1.92374 D16 -2.76137 0.00025 0.00000 0.03525 0.03524 -2.72613 D17 -0.92043 0.00002 0.00000 -0.01753 -0.01741 -0.93785 D18 1.22408 -0.00027 0.00000 -0.01831 -0.01827 1.20581 D19 -3.05649 -0.00006 0.00000 -0.01079 -0.01085 -3.06734 D20 -3.07899 0.00006 0.00000 -0.01671 -0.01663 -3.09562 D21 -0.93447 -0.00024 0.00000 -0.01749 -0.01750 -0.95197 D22 1.06814 -0.00003 0.00000 -0.00996 -0.01007 1.05807 D23 1.19644 0.00033 0.00000 -0.01925 -0.01915 1.17729 D24 -2.94223 0.00004 0.00000 -0.02003 -0.02001 -2.96224 D25 -0.93962 0.00025 0.00000 -0.01250 -0.01259 -0.95220 D26 0.88896 0.00045 0.00000 -0.01464 -0.01469 0.87427 D27 -1.24382 0.00005 0.00000 -0.01782 -0.01780 -1.26162 D28 3.02119 0.00026 0.00000 -0.01182 -0.01172 3.00947 D29 3.04515 0.00032 0.00000 -0.01958 -0.01966 3.02549 D30 0.91237 -0.00007 0.00000 -0.02276 -0.02277 0.88960 D31 -1.10581 0.00014 0.00000 -0.01677 -0.01669 -1.12249 D32 -1.23073 0.00018 0.00000 -0.01768 -0.01780 -1.24854 D33 2.91967 -0.00021 0.00000 -0.02086 -0.02091 2.89876 D34 0.90149 0.00000 0.00000 -0.01486 -0.01483 0.88667 D35 0.01725 0.00041 0.00000 0.01881 0.01879 0.03605 D36 -1.78966 0.00038 0.00000 0.00541 0.00539 -1.78427 D37 1.82368 -0.00064 0.00000 -0.00687 -0.00691 1.81676 D38 1.80049 0.00006 0.00000 0.01492 0.01492 1.81541 D39 -0.00642 0.00002 0.00000 0.00152 0.00152 -0.00490 D40 -2.67627 -0.00100 0.00000 -0.01076 -0.01079 -2.68706 D41 -1.75522 0.00045 0.00000 -0.00604 -0.00600 -1.76122 D42 2.72106 0.00042 0.00000 -0.01944 -0.01940 2.70166 D43 0.05120 -0.00060 0.00000 -0.03172 -0.03170 0.01950 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.038166 0.001800 NO RMS Displacement 0.012276 0.001200 NO Predicted change in Energy=-6.475207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527029 -0.540398 -0.179343 2 1 0 2.653759 -1.202411 -1.050853 3 6 0 3.307343 0.616666 -0.103414 4 1 0 4.014579 0.825910 -0.922291 5 6 0 1.475142 -0.749560 0.694733 6 1 0 0.765756 -1.570394 0.519820 7 6 0 3.064619 1.586650 0.851824 8 1 0 3.569434 2.560300 0.781022 9 6 0 1.060671 2.088332 0.327239 10 6 0 0.297924 0.940402 0.218184 11 1 0 1.430129 2.597093 -0.574908 12 1 0 0.971348 2.723030 1.221367 13 1 0 0.054938 0.535680 -0.775009 14 1 0 -0.410100 0.674272 1.017769 15 1 0 1.531371 -0.403709 1.738451 16 1 0 2.699784 1.325309 1.856721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101749 0.000000 3 C 1.397660 2.152639 0.000000 4 H 2.152109 2.445904 1.102055 0.000000 5 C 1.383555 2.154363 2.420862 3.397884 0.000000 6 H 2.156803 2.483340 3.410471 4.286818 1.098904 7 C 2.424179 3.401153 1.382846 2.151425 2.830017 8 H 3.409287 4.283949 2.151426 2.471344 3.917739 9 C 3.052386 3.907180 2.720073 3.446826 2.891448 10 C 2.705496 3.428128 3.043819 3.889385 2.113981 11 H 3.347165 4.019953 2.769175 3.152324 3.579679 12 H 3.877124 4.837621 3.413017 4.177989 3.548244 13 H 2.761158 3.138617 3.322007 3.972994 2.414324 14 H 3.396355 4.145885 3.883265 4.833695 2.384488 15 H 2.165167 3.110931 2.754579 3.841592 1.100964 16 H 2.766995 3.852982 2.171044 3.114641 2.674892 6 7 8 9 10 6 H 0.000000 7 C 3.919429 0.000000 8 H 4.999147 1.099020 0.000000 9 C 3.675642 2.131358 2.592791 0.000000 10 C 2.571760 2.910969 3.693729 1.382541 0.000000 11 H 4.359791 2.393349 2.533086 1.099640 2.157663 12 H 4.355218 2.410333 2.640158 1.100129 2.153518 13 H 2.572430 3.579009 4.344191 2.153411 1.099670 14 H 2.582463 3.596338 4.410197 2.153965 1.100663 15 H 1.852669 2.664298 3.722326 2.902300 2.374708 16 H 3.729995 1.100555 1.854351 2.368166 2.932898 11 12 13 14 15 11 H 0.000000 12 H 1.858210 0.000000 13 H 2.486085 3.099972 0.000000 14 H 3.101662 2.479367 1.857289 0.000000 15 H 3.790342 3.218306 3.062644 2.334681 0.000000 16 H 3.023620 2.311879 3.813755 3.286193 2.090139 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 -1.228345 0.746541 -0.283497 2 1 0 -1.796934 1.297798 -1.049443 3 6 0 -1.280182 -0.650125 -0.292862 4 1 0 -1.882458 -1.146516 -1.070927 5 6 0 -0.327100 1.421146 0.520797 6 1 0 -0.175226 2.502211 0.395004 7 6 0 -0.443044 -1.406459 0.506776 8 1 0 -0.376832 -2.492694 0.353303 9 6 0 1.437946 -0.738758 -0.240712 10 6 0 1.475100 0.643090 -0.263816 11 1 0 1.264407 -1.304957 -1.167270 12 1 0 1.963917 -1.288127 0.554168 13 1 0 1.335171 1.179691 -1.213423 14 1 0 2.046023 1.189340 0.502420 15 1 0 -0.052754 1.029639 1.512551 16 1 0 -0.131565 -1.058994 1.503506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718198 3.8511470 2.4517297 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 142.1511537609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000615 -0.001315 -0.011044 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111709364392 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604317 -0.000024312 0.001001446 2 1 -0.000151271 0.000065364 0.000072953 3 6 -0.000149908 0.001379562 0.001458451 4 1 0.000017472 -0.000117018 0.000131494 5 6 0.001902140 -0.000129225 -0.000979422 6 1 0.000156305 0.000160068 -0.000294575 7 6 0.000225475 -0.001492334 -0.001520368 8 1 -0.000411778 -0.000003934 0.000272184 9 6 0.000191736 0.000108070 -0.000286972 10 6 -0.000626006 0.000874844 0.000276261 11 1 -0.000448231 -0.000142675 -0.000062859 12 1 0.000528804 -0.000134327 0.000005230 13 1 0.000460012 -0.000522401 0.000088354 14 1 0.000229383 -0.000141938 0.000032892 15 1 -0.000608184 0.000192456 -0.000024489 16 1 0.000288369 -0.000072198 -0.000170581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902140 RMS 0.000649299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034121 RMS 0.000344854 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06039 0.00063 0.01174 0.01771 0.01850 Eigenvalues --- 0.02251 0.02388 0.03192 0.03550 0.03813 Eigenvalues --- 0.04065 0.04568 0.05041 0.05366 0.05502 Eigenvalues --- 0.05631 0.06171 0.06193 0.06981 0.07890 Eigenvalues --- 0.08401 0.09851 0.09991 0.10417 0.13117 Eigenvalues --- 0.15384 0.18816 0.27755 0.38545 0.38953 Eigenvalues --- 0.39449 0.39587 0.39720 0.40212 0.40708 Eigenvalues --- 0.41594 0.42119 0.43143 0.45497 0.47408 Eigenvalues --- 0.60881 0.84212 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D16 D13 1 -0.60925 -0.40650 -0.23776 0.23033 0.22104 D7 D10 R5 D36 A12 1 -0.19216 -0.18346 0.15122 -0.13284 0.12776 RFO step: Lambda0=7.296060846D-06 Lambda=-5.86418802D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385447 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08200 -0.00011 0.00000 -0.00010 -0.00010 2.08191 R2 2.64119 0.00000 0.00000 0.00006 0.00006 2.64125 R3 2.61454 -0.00198 0.00000 -0.00341 -0.00341 2.61113 R4 2.08258 -0.00011 0.00000 -0.00020 -0.00020 2.08238 R5 2.61320 -0.00203 0.00000 -0.00358 -0.00358 2.60962 R6 2.07663 -0.00017 0.00000 0.00023 0.00023 2.07686 R7 3.99484 -0.00021 0.00000 -0.00960 -0.00961 3.98524 R8 2.08052 0.00001 0.00000 0.00025 0.00025 2.08077 R9 2.07685 -0.00021 0.00000 0.00000 0.00000 2.07684 R10 4.02768 -0.00013 0.00000 -0.00485 -0.00485 4.02284 R11 2.07975 -0.00023 0.00000 0.00013 0.00013 2.07987 R12 2.61262 -0.00028 0.00000 0.00107 0.00107 2.61369 R13 2.07802 -0.00017 0.00000 -0.00038 -0.00038 2.07763 R14 2.07894 -0.00012 0.00000 -0.00009 -0.00009 2.07885 R15 2.07808 0.00001 0.00000 0.00017 0.00017 2.07824 R16 2.07995 -0.00009 0.00000 -0.00001 -0.00001 2.07994 A1 2.06712 0.00003 0.00000 0.00008 0.00008 2.06720 A2 2.09019 -0.00020 0.00000 -0.00095 -0.00095 2.08924 A3 2.11215 0.00018 0.00000 0.00099 0.00098 2.11313 A4 2.06588 -0.00006 0.00000 -0.00012 -0.00012 2.06575 A5 2.11791 0.00001 0.00000 -0.00163 -0.00164 2.11627 A6 2.08603 0.00005 0.00000 0.00200 0.00200 2.08803 A7 2.09804 -0.00011 0.00000 -0.00357 -0.00357 2.09447 A8 1.73160 0.00009 0.00000 0.00239 0.00239 1.73399 A9 2.10900 0.00023 0.00000 0.00476 0.00476 2.11376 A10 1.77396 -0.00007 0.00000 0.00059 0.00059 1.77455 A11 2.00260 0.00000 0.00000 -0.00042 -0.00042 2.00218 A12 1.56182 -0.00032 0.00000 -0.00461 -0.00461 1.55721 A13 2.09013 0.00018 0.00000 0.00290 0.00290 2.09303 A14 1.73161 0.00017 0.00000 0.00260 0.00260 1.73421 A15 2.12041 -0.00009 0.00000 -0.00112 -0.00113 2.11928 A16 1.77980 -0.00030 0.00000 -0.00348 -0.00349 1.77631 A17 2.00586 -0.00010 0.00000 -0.00289 -0.00289 2.00297 A18 1.53973 0.00011 0.00000 0.00325 0.00326 1.54299 A19 1.92058 -0.00025 0.00000 -0.00094 -0.00094 1.91964 A20 1.56572 0.00030 0.00000 0.00603 0.00604 1.57176 A21 1.58290 -0.00015 0.00000 -0.00306 -0.00306 1.57984 A22 2.09994 -0.00018 0.00000 -0.00262 -0.00262 2.09732 A23 2.09248 0.00021 0.00000 0.00070 0.00069 2.09318 A24 2.01212 0.00002 0.00000 0.00122 0.00123 2.01335 A25 1.91639 -0.00008 0.00000 0.00070 0.00070 1.91709 A26 1.60323 -0.00018 0.00000 -0.00413 -0.00412 1.59911 A27 1.57196 -0.00020 0.00000 -0.00015 -0.00014 1.57182 A28 2.09293 -0.00003 0.00000 0.00106 0.00105 2.09399 A29 2.09249 0.00024 0.00000 -0.00008 -0.00009 2.09240 A30 2.00975 -0.00002 0.00000 0.00058 0.00057 2.01032 D1 0.00745 0.00000 0.00000 -0.00416 -0.00416 0.00329 D2 2.97320 0.00001 0.00000 -0.00237 -0.00237 2.97083 D3 -2.95639 -0.00004 0.00000 -0.00482 -0.00482 -2.96122 D4 0.00936 -0.00002 0.00000 -0.00303 -0.00303 0.00633 D5 -0.00372 -0.00008 0.00000 0.00041 0.00041 -0.00331 D6 -1.91184 -0.00002 0.00000 -0.00057 -0.00057 -1.91241 D7 2.71420 0.00026 0.00000 0.00240 0.00240 2.71660 D8 2.95780 -0.00003 0.00000 0.00119 0.00119 2.95898 D9 1.04967 0.00004 0.00000 0.00021 0.00021 1.04988 D10 -0.60747 0.00032 0.00000 0.00318 0.00318 -0.60429 D11 -2.95227 0.00011 0.00000 0.00478 0.00477 -2.94750 D12 -1.04002 -0.00007 0.00000 0.00337 0.00337 -1.03665 D13 0.59328 0.00015 0.00000 0.00864 0.00864 0.60192 D14 0.01150 0.00011 0.00000 0.00637 0.00637 0.01787 D15 1.92374 -0.00007 0.00000 0.00497 0.00497 1.92871 D16 -2.72613 0.00016 0.00000 0.01024 0.01023 -2.71590 D17 -0.93785 0.00016 0.00000 0.00360 0.00360 -0.93424 D18 1.20581 0.00003 0.00000 0.00309 0.00309 1.20890 D19 -3.06734 0.00000 0.00000 0.00360 0.00360 -3.06374 D20 -3.09562 0.00027 0.00000 0.00639 0.00639 -3.08923 D21 -0.95197 0.00013 0.00000 0.00588 0.00588 -0.94609 D22 1.05807 0.00010 0.00000 0.00639 0.00639 1.06445 D23 1.17729 0.00034 0.00000 0.00780 0.00780 1.18509 D24 -2.96224 0.00021 0.00000 0.00730 0.00729 -2.95495 D25 -0.95220 0.00018 0.00000 0.00780 0.00780 -0.94441 D26 0.87427 -0.00006 0.00000 0.00165 0.00165 0.87591 D27 -1.26162 0.00007 0.00000 0.00212 0.00212 -1.25950 D28 3.00947 0.00004 0.00000 0.00083 0.00083 3.01031 D29 3.02549 0.00010 0.00000 0.00454 0.00453 3.03002 D30 0.88960 0.00022 0.00000 0.00501 0.00501 0.89461 D31 -1.12249 0.00020 0.00000 0.00372 0.00372 -1.11877 D32 -1.24854 0.00000 0.00000 0.00206 0.00206 -1.24648 D33 2.89876 0.00012 0.00000 0.00254 0.00253 2.90129 D34 0.88667 0.00010 0.00000 0.00125 0.00125 0.88791 D35 0.03605 -0.00002 0.00000 -0.00282 -0.00283 0.03322 D36 -1.78427 0.00028 0.00000 0.00137 0.00137 -1.78290 D37 1.81676 -0.00019 0.00000 -0.00259 -0.00259 1.81418 D38 1.81541 0.00011 0.00000 0.00284 0.00284 1.81825 D39 -0.00490 0.00040 0.00000 0.00703 0.00703 0.00213 D40 -2.68706 -0.00007 0.00000 0.00308 0.00308 -2.68398 D41 -1.76122 0.00024 0.00000 0.00131 0.00131 -1.75990 D42 2.70166 0.00053 0.00000 0.00550 0.00551 2.70716 D43 0.01950 0.00006 0.00000 0.00155 0.00155 0.02105 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.013996 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-2.570709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526031 -0.538510 -0.179136 2 1 0 2.652373 -1.200879 -1.050366 3 6 0 3.308537 0.617060 -0.102443 4 1 0 4.019847 0.822643 -0.918569 5 6 0 1.474350 -0.746811 0.692539 6 1 0 0.766636 -1.568371 0.513537 7 6 0 3.063508 1.586354 0.850161 8 1 0 3.564683 2.562000 0.781048 9 6 0 1.061964 2.088085 0.326853 10 6 0 0.298996 0.939366 0.220527 11 1 0 1.424797 2.596098 -0.578153 12 1 0 0.976654 2.722835 1.221278 13 1 0 0.055752 0.531117 -0.771255 14 1 0 -0.406544 0.673428 1.022363 15 1 0 1.523965 -0.401189 1.736810 16 1 0 2.702177 1.323944 1.856118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101697 0.000000 3 C 1.397691 2.152676 0.000000 4 H 2.151971 2.445812 1.101947 0.000000 5 C 1.381753 2.152123 2.419997 3.396823 0.000000 6 H 2.153110 2.477267 3.408343 4.283836 1.099028 7 C 2.421441 3.398485 1.380950 2.150870 2.827353 8 H 3.407919 4.283182 2.151501 2.474113 3.914787 9 C 3.049347 3.904282 2.719430 3.449853 2.887980 10 C 2.702505 3.425523 3.043933 3.893057 2.108897 11 H 3.346296 4.018329 2.773332 3.161536 3.576613 12 H 3.872738 4.833625 3.409429 4.177403 3.544814 13 H 2.756263 3.133713 3.321944 3.977529 2.405871 14 H 3.392992 4.143213 3.882035 4.835537 2.379838 15 H 2.166528 3.111456 2.757604 3.844246 1.101099 16 H 2.764421 3.850307 2.168714 3.112305 2.673855 6 7 8 9 10 6 H 0.000000 7 C 3.916787 0.000000 8 H 4.996058 1.099018 0.000000 9 C 3.673111 2.128794 2.587372 0.000000 10 C 2.567740 2.908188 3.689422 1.383106 0.000000 11 H 4.355200 2.396881 2.535292 1.099437 2.156404 12 H 4.354245 2.405052 2.630127 1.100082 2.154409 13 H 2.562011 3.576187 4.341282 2.154636 1.099758 14 H 2.580876 3.592262 4.404042 2.154415 1.100659 15 H 1.852635 2.665833 3.722701 2.897915 2.365745 16 H 3.730192 1.100622 1.852694 2.369147 2.932292 11 12 13 14 15 11 H 0.000000 12 H 1.858722 0.000000 13 H 2.485100 3.101915 0.000000 14 H 3.100342 2.480498 1.857697 0.000000 15 H 3.788485 3.213230 3.052087 2.322090 0.000000 16 H 3.029151 2.310270 3.812510 3.283666 2.092487 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 -1.220893 0.755645 -0.282162 2 1 0 -1.785570 1.312149 -1.047133 3 6 0 -1.286382 -0.640484 -0.290793 4 1 0 -1.898234 -1.131002 -1.064947 5 6 0 -0.313651 1.422111 0.519072 6 1 0 -0.155635 2.501995 0.389678 7 6 0 -0.453336 -1.401755 0.505150 8 1 0 -0.391577 -2.488349 0.352383 9 6 0 1.430402 -0.750198 -0.242357 10 6 0 1.478705 0.631920 -0.262276 11 1 0 1.256384 -1.310414 -1.172216 12 1 0 1.949349 -1.306152 0.552494 13 1 0 1.340823 1.172967 -1.209759 14 1 0 2.052945 1.171746 0.506026 15 1 0 -0.035968 1.031714 1.510485 16 1 0 -0.141584 -1.058093 1.503186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788005 3.8585021 2.4547422 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 142.2081238895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000145 -0.000374 0.004011 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) = 0.111681867997 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625728 0.000321427 -0.000308100 2 1 0.000000168 0.000000299 -0.000025963 3 6 0.000137683 -0.000562801 -0.000386078 4 1 -0.000044003 0.000020423 -0.000026797 5 6 -0.000291410 -0.000493350 0.000448859 6 1 -0.000028995 0.000052476 -0.000064242 7 6 -0.000386774 0.000678695 0.000366275 8 1 -0.000147640 -0.000025732 0.000127506 9 6 0.000424367 -0.000235673 -0.000186045 10 6 -0.000434941 0.000515837 0.000279241 11 1 -0.000206342 0.000003962 -0.000067330 12 1 0.000240043 -0.000018999 -0.000080553 13 1 0.000154846 -0.000089972 0.000009495 14 1 0.000009664 0.000037811 -0.000030655 15 1 -0.000104920 -0.000108053 0.000014245 16 1 0.000052526 -0.000096349 -0.000069859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678695 RMS 0.000265691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682093 RMS 0.000128332 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05989 0.00034 0.01035 0.01267 0.01854 Eigenvalues --- 0.01918 0.02448 0.02947 0.03463 0.03816 Eigenvalues --- 0.04064 0.04429 0.05072 0.05371 0.05462 Eigenvalues --- 0.05662 0.06164 0.06172 0.07065 0.07915 Eigenvalues --- 0.08353 0.09917 0.09936 0.10476 0.13231 Eigenvalues --- 0.15422 0.18824 0.27734 0.38834 0.39008 Eigenvalues --- 0.39452 0.39587 0.39732 0.40300 0.40958 Eigenvalues --- 0.41597 0.42121 0.43144 0.45849 0.47941 Eigenvalues --- 0.60879 0.84300 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.57688 0.44565 -0.23608 -0.23403 0.22044 D7 D10 R5 D36 A12 1 0.18892 0.18592 -0.16507 0.12689 -0.12293 RFO step: Lambda0=1.573109561D-07 Lambda=-1.90143791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537123 RMS(Int)= 0.00220637 Iteration 2 RMS(Cart)= 0.00277411 RMS(Int)= 0.00076202 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00076202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08191 0.00002 0.00000 0.00083 0.00083 2.08273 R2 2.64125 -0.00013 0.00000 0.00047 0.00108 2.64234 R3 2.61113 0.00068 0.00000 0.00999 0.01013 2.62126 R4 2.08238 0.00000 0.00000 -0.00033 -0.00033 2.08205 R5 2.60962 0.00060 0.00000 0.00668 0.00719 2.61681 R6 2.07686 -0.00001 0.00000 0.00166 0.00166 2.07852 R7 3.98524 0.00033 0.00000 0.08174 0.08158 4.06681 R8 2.08077 -0.00003 0.00000 -0.00165 -0.00165 2.07913 R9 2.07684 -0.00010 0.00000 -0.00034 -0.00034 2.07651 R10 4.02284 -0.00030 0.00000 0.00319 0.00292 4.02576 R11 2.07987 -0.00006 0.00000 0.00031 0.00031 2.08019 R12 2.61369 -0.00005 0.00000 -0.00516 -0.00575 2.60794 R13 2.07763 -0.00001 0.00000 -0.00009 -0.00009 2.07755 R14 2.07885 -0.00010 0.00000 0.00108 0.00108 2.07994 R15 2.07824 -0.00001 0.00000 -0.00026 -0.00026 2.07798 R16 2.07994 -0.00004 0.00000 0.00085 0.00085 2.08080 A1 2.06720 -0.00005 0.00000 -0.00792 -0.00762 2.05957 A2 2.08924 0.00000 0.00000 0.00005 0.00036 2.08960 A3 2.11313 0.00004 0.00000 0.00651 0.00580 2.11894 A4 2.06575 -0.00002 0.00000 0.00466 0.00473 2.07048 A5 2.11627 0.00002 0.00000 -0.00117 -0.00151 2.11476 A6 2.08803 -0.00002 0.00000 -0.00193 -0.00176 2.08628 A7 2.09447 0.00005 0.00000 -0.00818 -0.00776 2.08671 A8 1.73399 -0.00014 0.00000 0.00389 0.00233 1.73632 A9 2.11376 0.00002 0.00000 0.00697 0.00670 2.12046 A10 1.77455 0.00006 0.00000 0.01570 0.01660 1.79115 A11 2.00218 -0.00004 0.00000 0.00311 0.00313 2.00531 A12 1.55721 0.00001 0.00000 -0.02392 -0.02358 1.53363 A13 2.09303 0.00005 0.00000 0.00310 0.00332 2.09635 A14 1.73421 -0.00004 0.00000 -0.00653 -0.00783 1.72638 A15 2.11928 -0.00002 0.00000 -0.00231 -0.00235 2.11693 A16 1.77631 -0.00005 0.00000 -0.00488 -0.00393 1.77238 A17 2.00297 -0.00002 0.00000 0.00141 0.00136 2.00432 A18 1.54299 0.00006 0.00000 0.00591 0.00592 1.54892 A19 1.91964 0.00017 0.00000 -0.01750 -0.02116 1.89848 A20 1.57176 0.00006 0.00000 0.05617 0.05752 1.62928 A21 1.57984 -0.00020 0.00000 -0.03885 -0.03739 1.54245 A22 2.09732 -0.00006 0.00000 -0.00273 -0.00240 2.09492 A23 2.09318 0.00005 0.00000 0.00259 0.00207 2.09525 A24 2.01335 -0.00001 0.00000 0.00075 0.00123 2.01458 A25 1.91709 0.00003 0.00000 0.02019 0.01674 1.93382 A26 1.59911 -0.00006 0.00000 -0.05904 -0.05722 1.54189 A27 1.57182 -0.00002 0.00000 0.02615 0.02738 1.59919 A28 2.09399 -0.00008 0.00000 0.01866 0.01873 2.11272 A29 2.09240 0.00008 0.00000 -0.00907 -0.00903 2.08338 A30 2.01032 0.00002 0.00000 -0.00524 -0.00506 2.00526 D1 0.00329 -0.00002 0.00000 -0.04324 -0.04313 -0.03984 D2 2.97083 -0.00011 0.00000 -0.03318 -0.03340 2.93743 D3 -2.96122 0.00003 0.00000 -0.03444 -0.03396 -2.99517 D4 0.00633 -0.00005 0.00000 -0.02438 -0.02423 -0.01790 D5 -0.00331 -0.00006 0.00000 0.00616 0.00601 0.00270 D6 -1.91241 -0.00006 0.00000 -0.01243 -0.01273 -1.92515 D7 2.71660 0.00001 0.00000 0.01207 0.01245 2.72905 D8 2.95898 -0.00012 0.00000 -0.00353 -0.00410 2.95489 D9 1.04988 -0.00011 0.00000 -0.02212 -0.02284 1.02704 D10 -0.60429 -0.00005 0.00000 0.00238 0.00234 -0.60195 D11 -2.94750 0.00009 0.00000 -0.01528 -0.01468 -2.96218 D12 -1.03665 0.00002 0.00000 -0.02441 -0.02345 -1.06010 D13 0.60192 0.00006 0.00000 -0.02193 -0.02175 0.58017 D14 0.01787 0.00000 0.00000 -0.00445 -0.00424 0.01363 D15 1.92871 -0.00006 0.00000 -0.01357 -0.01300 1.91571 D16 -2.71590 -0.00002 0.00000 -0.01110 -0.01131 -2.72721 D17 -0.93424 0.00013 0.00000 0.12261 0.12324 -0.81101 D18 1.20890 0.00002 0.00000 0.12202 0.12250 1.33140 D19 -3.06374 0.00004 0.00000 0.11675 0.11670 -2.94704 D20 -3.08923 0.00011 0.00000 0.12478 0.12509 -2.96414 D21 -0.94609 0.00000 0.00000 0.12418 0.12436 -0.82173 D22 1.06445 0.00002 0.00000 0.11892 0.11855 1.18301 D23 1.18509 0.00014 0.00000 0.12561 0.12600 1.31109 D24 -2.95495 0.00004 0.00000 0.12502 0.12526 -2.82969 D25 -0.94441 0.00006 0.00000 0.11975 0.11946 -0.82495 D26 0.87591 0.00006 0.00000 0.11964 0.11914 0.99505 D27 -1.25950 0.00006 0.00000 0.10245 0.10212 -1.15738 D28 3.01031 0.00007 0.00000 0.10132 0.10175 3.11206 D29 3.03002 0.00009 0.00000 0.11900 0.11864 -3.13453 D30 0.89461 0.00008 0.00000 0.10181 0.10162 0.99623 D31 -1.11877 0.00010 0.00000 0.10068 0.10125 -1.01752 D32 -1.24648 0.00007 0.00000 0.12140 0.12104 -1.12545 D33 2.90129 0.00007 0.00000 0.10421 0.10401 3.00531 D34 0.88791 0.00008 0.00000 0.10308 0.10365 0.99156 D35 0.03322 -0.00008 0.00000 -0.13870 -0.13827 -0.10505 D36 -1.78290 0.00001 0.00000 -0.08750 -0.08676 -1.86966 D37 1.81418 -0.00005 0.00000 -0.09696 -0.09717 1.71700 D38 1.81825 0.00007 0.00000 -0.08111 -0.08138 1.73687 D39 0.00213 0.00016 0.00000 -0.02990 -0.02987 -0.02774 D40 -2.68398 0.00010 0.00000 -0.03936 -0.04028 -2.72426 D41 -1.75990 0.00003 0.00000 -0.07934 -0.07872 -1.83863 D42 2.70716 0.00012 0.00000 -0.02813 -0.02722 2.67994 D43 0.02105 0.00006 0.00000 -0.03759 -0.03763 -0.01657 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.207435 0.001800 NO RMS Displacement 0.065331 0.001200 NO Predicted change in Energy=-1.260130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541740 -0.535109 -0.195384 2 1 0 2.674094 -1.163307 -1.091238 3 6 0 3.317389 0.623068 -0.085205 4 1 0 4.054144 0.842093 -0.874584 5 6 0 1.483280 -0.780928 0.666771 6 1 0 0.786168 -1.603476 0.449415 7 6 0 3.043858 1.579869 0.877737 8 1 0 3.549659 2.554841 0.845422 9 6 0 1.069729 2.103194 0.271687 10 6 0 0.289388 0.964936 0.269321 11 1 0 1.408010 2.540333 -0.678647 12 1 0 1.026514 2.799272 1.123186 13 1 0 -0.025959 0.495434 -0.673701 14 1 0 -0.361617 0.754711 1.132133 15 1 0 1.516149 -0.468043 1.721059 16 1 0 2.641178 1.300282 1.863339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102136 0.000000 3 C 1.398265 2.148736 0.000000 4 H 2.155310 2.443994 1.101771 0.000000 5 C 1.387111 2.157509 2.429121 3.408711 0.000000 6 H 2.153882 2.476211 3.413267 4.291089 1.099906 7 C 2.424221 3.396852 1.384755 2.153049 2.837829 8 H 3.412765 4.282743 2.156794 2.479200 3.928001 9 C 3.057060 3.886075 2.714797 3.436721 2.940285 10 C 2.745756 3.473811 3.067793 3.936623 2.152065 11 H 3.313191 3.935753 2.770164 3.150308 3.584214 12 H 3.892639 4.829101 3.382925 4.121672 3.637964 13 H 2.807826 3.196254 3.397145 4.099727 2.388256 14 H 3.443170 4.223471 3.877412 4.851133 2.445075 15 H 2.174647 3.119814 2.774451 3.859435 1.100228 16 H 2.759871 3.847061 2.170876 3.114905 2.665321 6 7 8 9 10 6 H 0.000000 7 C 3.926106 0.000000 8 H 5.008523 1.098840 0.000000 9 C 3.721747 2.130341 2.585191 0.000000 10 C 2.622206 2.887113 3.672745 1.380062 0.000000 11 H 4.339396 2.453736 2.628622 1.099390 2.152170 12 H 4.460485 2.369993 2.550129 1.100655 2.153423 13 H 2.515226 3.606485 4.397037 2.163142 1.099621 14 H 2.710085 3.513241 4.315177 2.146515 1.101111 15 H 1.854497 2.690545 3.746962 2.985169 2.380318 16 H 3.724520 1.100787 1.853486 2.376442 2.860816 11 12 13 14 15 11 H 0.000000 12 H 1.859889 0.000000 13 H 2.497579 3.105507 0.000000 14 H 3.098217 2.471279 1.854974 0.000000 15 H 3.849754 3.357461 3.006869 2.316887 0.000000 16 H 3.085470 2.324207 3.768020 3.138326 2.100692 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 -1.311382 0.597699 -0.304181 2 1 0 -1.921370 1.052762 -1.101386 3 6 0 -1.202526 -0.796025 -0.275360 4 1 0 -1.758234 -1.384517 -1.022866 5 6 0 -0.509609 1.401973 0.492298 6 1 0 -0.491918 2.488520 0.322303 7 6 0 -0.273588 -1.425688 0.535901 8 1 0 -0.084259 -2.502340 0.424446 9 6 0 1.504569 -0.592188 -0.289804 10 6 0 1.426615 0.783631 -0.214861 11 1 0 1.370430 -1.099043 -1.256118 12 1 0 2.079567 -1.153424 0.462415 13 1 0 1.256806 1.391957 -1.115011 14 1 0 1.930800 1.308882 0.611187 15 1 0 -0.197635 1.085509 1.498788 16 1 0 0.011334 -1.004720 1.512290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599875 3.8062839 2.4318744 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 141.9066971659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998280 0.003683 0.001453 -0.058487 Ang= 6.72 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) = 0.111949754595 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.009704040 -0.002152139 0.005668581 2 1 -0.000249149 -0.000449526 0.000640344 3 6 -0.000241853 0.006447501 0.006176079 4 1 -0.000700417 0.000080977 -0.000354451 5 6 0.010000458 -0.001372084 -0.005689234 6 1 -0.000207087 0.001563459 0.000196372 7 6 0.004591631 -0.005225808 -0.004510480 8 1 -0.000134646 -0.000250451 -0.000234189 9 6 -0.004411287 -0.002006923 -0.000299870 10 6 -0.002797628 0.003990227 -0.000484328 11 1 0.001741373 -0.000562238 0.000731187 12 1 0.000034888 0.000063169 -0.000295693 13 1 0.001208800 0.000585337 -0.000136128 14 1 0.001557276 -0.001760595 -0.000029653 15 1 -0.000329509 0.000832077 -0.000840486 16 1 -0.000358810 0.000217017 -0.000538051 ------------------------------------------------------------------- Cartesian Forces: Max 0.010000458 RMS 0.003157388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010780913 RMS 0.001557541 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06321 0.00055 0.01138 0.01319 0.01770 Eigenvalues --- 0.01930 0.02479 0.02931 0.03462 0.03811 Eigenvalues --- 0.04055 0.04413 0.05095 0.05356 0.05459 Eigenvalues --- 0.05653 0.06158 0.06201 0.07045 0.07918 Eigenvalues --- 0.08350 0.09919 0.09952 0.10504 0.13249 Eigenvalues --- 0.15424 0.18840 0.27807 0.38866 0.39036 Eigenvalues --- 0.39451 0.39588 0.39734 0.40332 0.40986 Eigenvalues --- 0.41601 0.42130 0.43144 0.45908 0.47971 Eigenvalues --- 0.60918 0.84560 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.59890 0.42754 -0.23830 -0.23370 0.20398 D7 D10 R5 A12 D15 1 0.19319 0.18457 -0.16264 -0.12513 -0.12015 RFO step: Lambda0=3.971370735D-04 Lambda=-9.33001424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02451643 RMS(Int)= 0.00032625 Iteration 2 RMS(Cart)= 0.00036288 RMS(Int)= 0.00011029 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08273 -0.00029 0.00000 -0.00032 -0.00032 2.08242 R2 2.64234 0.00202 0.00000 -0.00042 -0.00035 2.64199 R3 2.62126 -0.01078 0.00000 -0.01782 -0.01788 2.60338 R4 2.08205 -0.00020 0.00000 0.00002 0.00002 2.08206 R5 2.61681 -0.00785 0.00000 -0.00583 -0.00570 2.61111 R6 2.07852 -0.00108 0.00000 -0.00154 -0.00154 2.07698 R7 4.06681 0.00068 0.00000 -0.07857 -0.07858 3.98823 R8 2.07913 -0.00058 0.00000 0.00090 0.00090 2.08003 R9 2.07651 -0.00028 0.00000 -0.00050 -0.00050 2.07601 R10 4.02576 0.00171 0.00000 -0.01237 -0.01242 4.01334 R11 2.08019 -0.00041 0.00000 -0.00035 -0.00035 2.07983 R12 2.60794 -0.00273 0.00000 0.00477 0.00470 2.61264 R13 2.07755 -0.00032 0.00000 0.00072 0.00072 2.07826 R14 2.07994 -0.00019 0.00000 -0.00094 -0.00094 2.07900 R15 2.07798 -0.00048 0.00000 -0.00022 -0.00022 2.07776 R16 2.08080 -0.00061 0.00000 -0.00158 -0.00158 2.07922 A1 2.05957 0.00028 0.00000 0.00551 0.00553 2.06511 A2 2.08960 -0.00116 0.00000 -0.00314 -0.00312 2.08647 A3 2.11894 0.00094 0.00000 -0.00054 -0.00063 2.11831 A4 2.07048 -0.00029 0.00000 -0.00718 -0.00729 2.06319 A5 2.11476 0.00009 0.00000 0.00091 0.00097 2.11573 A6 2.08628 0.00020 0.00000 0.00347 0.00336 2.08964 A7 2.08671 0.00015 0.00000 0.00713 0.00723 2.09394 A8 1.73632 0.00039 0.00000 0.00743 0.00739 1.74371 A9 2.12046 0.00023 0.00000 -0.00700 -0.00721 2.11325 A10 1.79115 -0.00108 0.00000 -0.01990 -0.01988 1.77128 A11 2.00531 0.00007 0.00000 -0.00304 -0.00294 2.00237 A12 1.53363 -0.00047 0.00000 0.01847 0.01856 1.55219 A13 2.09635 0.00037 0.00000 -0.00061 -0.00063 2.09572 A14 1.72638 -0.00045 0.00000 -0.00791 -0.00797 1.71841 A15 2.11693 -0.00028 0.00000 -0.00388 -0.00384 2.11309 A16 1.77238 0.00003 0.00000 0.00764 0.00769 1.78007 A17 2.00432 0.00008 0.00000 0.00349 0.00346 2.00778 A18 1.54892 -0.00005 0.00000 0.00344 0.00340 1.55232 A19 1.89848 0.00018 0.00000 0.01747 0.01714 1.91562 A20 1.62928 -0.00094 0.00000 -0.04018 -0.04011 1.58917 A21 1.54245 -0.00012 0.00000 0.02350 0.02350 1.56594 A22 2.09492 0.00018 0.00000 0.00197 0.00214 2.09706 A23 2.09525 0.00039 0.00000 0.00271 0.00227 2.09752 A24 2.01458 -0.00023 0.00000 -0.00561 -0.00535 2.00922 A25 1.93382 -0.00107 0.00000 -0.01096 -0.01113 1.92269 A26 1.54189 0.00041 0.00000 0.03688 0.03713 1.57902 A27 1.59919 -0.00063 0.00000 -0.01389 -0.01386 1.58534 A28 2.11272 -0.00050 0.00000 -0.02022 -0.02026 2.09246 A29 2.08338 0.00093 0.00000 0.00753 0.00747 2.09085 A30 2.00526 0.00014 0.00000 0.00864 0.00872 2.01398 D1 -0.03984 0.00045 0.00000 0.03595 0.03596 -0.00388 D2 2.93743 0.00044 0.00000 0.01672 0.01680 2.95423 D3 -2.99517 0.00025 0.00000 0.02505 0.02503 -2.97014 D4 -0.01790 0.00024 0.00000 0.00583 0.00587 -0.01203 D5 0.00270 -0.00074 0.00000 -0.01386 -0.01384 -0.01114 D6 -1.92515 0.00025 0.00000 0.00256 0.00256 -1.92259 D7 2.72905 0.00053 0.00000 -0.02263 -0.02257 2.70648 D8 2.95489 -0.00039 0.00000 -0.00187 -0.00188 2.95301 D9 1.02704 0.00061 0.00000 0.01454 0.01453 1.04157 D10 -0.60195 0.00088 0.00000 -0.01064 -0.01060 -0.61255 D11 -2.96218 0.00006 0.00000 0.01379 0.01384 -2.94834 D12 -1.06010 -0.00007 0.00000 0.01754 0.01762 -1.04249 D13 0.58017 -0.00046 0.00000 0.01595 0.01599 0.59615 D14 0.01363 0.00001 0.00000 -0.00659 -0.00659 0.00704 D15 1.91571 -0.00012 0.00000 -0.00284 -0.00282 1.91289 D16 -2.72721 -0.00051 0.00000 -0.00444 -0.00445 -2.73166 D17 -0.81101 -0.00001 0.00000 -0.03320 -0.03309 -0.84409 D18 1.33140 -0.00060 0.00000 -0.04157 -0.04151 1.28990 D19 -2.94704 -0.00045 0.00000 -0.03201 -0.03207 -2.97911 D20 -2.96414 0.00006 0.00000 -0.03681 -0.03674 -3.00088 D21 -0.82173 -0.00054 0.00000 -0.04519 -0.04516 -0.86689 D22 1.18301 -0.00038 0.00000 -0.03562 -0.03572 1.14728 D23 1.31109 0.00017 0.00000 -0.03667 -0.03649 1.27460 D24 -2.82969 -0.00043 0.00000 -0.04505 -0.04491 -2.87460 D25 -0.82495 -0.00028 0.00000 -0.03548 -0.03547 -0.86042 D26 0.99505 -0.00068 0.00000 -0.03302 -0.03312 0.96193 D27 -1.15738 -0.00051 0.00000 -0.02242 -0.02242 -1.17980 D28 3.11206 -0.00028 0.00000 -0.01815 -0.01789 3.09417 D29 -3.13453 -0.00043 0.00000 -0.03397 -0.03412 3.11453 D30 0.99623 -0.00026 0.00000 -0.02337 -0.02342 0.97280 D31 -1.01752 -0.00003 0.00000 -0.01910 -0.01889 -1.03641 D32 -1.12545 -0.00036 0.00000 -0.02912 -0.02924 -1.15469 D33 3.00531 -0.00018 0.00000 -0.01851 -0.01854 2.98676 D34 0.99156 0.00005 0.00000 -0.01424 -0.01401 0.97755 D35 -0.10505 0.00020 0.00000 0.03337 0.03356 -0.07148 D36 -1.86966 0.00068 0.00000 0.00423 0.00439 -1.86527 D37 1.71700 -0.00082 0.00000 0.01238 0.01244 1.72945 D38 1.73687 -0.00077 0.00000 -0.00428 -0.00422 1.73265 D39 -0.02774 -0.00030 0.00000 -0.03342 -0.03340 -0.06114 D40 -2.72426 -0.00179 0.00000 -0.02526 -0.02534 -2.74960 D41 -1.83863 0.00006 0.00000 -0.00808 -0.00798 -1.84660 D42 2.67994 0.00054 0.00000 -0.03723 -0.03715 2.64279 D43 -0.01657 -0.00096 0.00000 -0.02907 -0.02910 -0.04568 Item Value Threshold Converged? Maximum Force 0.010781 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.088881 0.001800 NO RMS Displacement 0.024489 0.001200 NO Predicted change in Energy=-2.824865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529115 -0.525944 -0.189208 2 1 0 2.659940 -1.169165 -1.074354 3 6 0 3.313317 0.626813 -0.085231 4 1 0 4.032555 0.841966 -0.891660 5 6 0 1.476265 -0.756870 0.668756 6 1 0 0.768041 -1.571558 0.462102 7 6 0 3.052814 1.586132 0.874484 8 1 0 3.556338 2.561455 0.828886 9 6 0 1.072920 2.083948 0.289168 10 6 0 0.293762 0.942287 0.258038 11 1 0 1.439856 2.528051 -0.647648 12 1 0 1.002096 2.778859 1.139128 13 1 0 -0.007372 0.510613 -0.707303 14 1 0 -0.366536 0.707677 1.106311 15 1 0 1.523203 -0.443940 1.722995 16 1 0 2.667410 1.306848 1.866848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101967 0.000000 3 C 1.398082 2.151930 0.000000 4 H 2.150569 2.441740 1.101781 0.000000 5 C 1.377651 2.146976 2.420297 3.394966 0.000000 6 H 2.149162 2.470202 3.407468 4.279582 1.099092 7 C 2.422099 3.397643 1.381740 2.152426 2.831517 8 H 3.409360 4.282917 2.153487 2.478649 3.919646 9 C 3.026695 3.867889 2.698666 3.419987 2.894309 10 C 2.711556 3.439811 3.055335 3.912856 2.110483 11 H 3.274681 3.916643 2.727797 3.102339 3.539061 12 H 3.875304 4.820253 3.387048 4.130294 3.598259 13 H 2.788663 3.173473 3.380451 4.057682 2.387725 14 H 3.403673 4.175810 3.868802 4.833417 2.394216 15 H 2.162199 3.105363 2.760562 3.845364 1.100703 16 H 2.757828 3.844653 2.165699 3.112732 2.667055 6 7 8 9 10 6 H 0.000000 7 C 3.919342 0.000000 8 H 4.999092 1.098577 0.000000 9 C 3.672271 2.123769 2.585861 0.000000 10 C 2.566320 2.899467 3.686730 1.382551 0.000000 11 H 4.299962 2.409508 2.580846 1.099770 2.156026 12 H 4.408998 2.387064 2.582183 1.100159 2.156630 13 H 2.510818 3.608812 4.389289 2.152990 1.099503 14 H 2.626248 3.537991 4.347689 2.152644 1.100273 15 H 1.852469 2.679715 3.737040 2.940890 2.362044 16 H 3.723725 1.100600 1.855154 2.373891 2.890567 11 12 13 14 15 11 H 0.000000 12 H 1.856639 0.000000 13 H 2.483563 3.094071 0.000000 14 H 3.106958 2.482745 1.859309 0.000000 15 H 3.802582 3.316457 3.026579 2.297311 0.000000 16 H 3.053017 2.338730 3.796669 3.184690 2.096464 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 -1.203803 0.769505 -0.293610 2 1 0 -1.753169 1.320801 -1.073738 3 6 0 -1.295510 -0.625477 -0.277906 4 1 0 -1.916834 -1.115275 -1.044702 5 6 0 -0.296544 1.437534 0.499195 6 1 0 -0.117403 2.510773 0.344053 7 6 0 -0.468780 -1.388629 0.524169 8 1 0 -0.426969 -2.478489 0.392535 9 6 0 1.399000 -0.775194 -0.279257 10 6 0 1.501706 0.602429 -0.224017 11 1 0 1.175664 -1.274691 -1.233258 12 1 0 1.917510 -1.398697 0.464209 13 1 0 1.417011 1.195574 -1.145924 14 1 0 2.068449 1.076188 0.591431 15 1 0 -0.039866 1.068412 1.503891 16 1 0 -0.140808 -1.025611 1.510057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742477 3.8725119 2.4590219 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 142.2635119865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997715 -0.003203 -0.001218 0.067475 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111789858213 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.004182804 0.000705882 -0.003179819 2 1 0.000228198 0.000052393 -0.000237969 3 6 -0.000201674 -0.000058684 -0.000477412 4 1 0.000238609 0.000135307 0.000129545 5 6 -0.003251281 -0.001288581 0.003520115 6 1 -0.000160884 -0.000087379 0.000154325 7 6 -0.000404200 -0.000976742 -0.000569838 8 1 -0.000078850 0.000003937 0.000118851 9 6 0.000724528 0.001059583 0.000462294 10 6 -0.000404574 0.000583637 -0.000459328 11 1 -0.000670917 0.000066912 -0.000094135 12 1 0.000267034 -0.000366381 0.000330789 13 1 0.000112367 -0.000444600 -0.000129341 14 1 -0.000454038 0.000107356 -0.000231738 15 1 -0.000226819 0.000064161 0.000453709 16 1 0.000099699 0.000443199 0.000209950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182804 RMS 0.001109509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005274133 RMS 0.000618046 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06442 -0.00057 0.01102 0.01511 0.01702 Eigenvalues --- 0.01936 0.02539 0.02948 0.03500 0.03814 Eigenvalues --- 0.04059 0.04391 0.05139 0.05337 0.05462 Eigenvalues --- 0.05677 0.06171 0.06239 0.07102 0.07932 Eigenvalues --- 0.08351 0.09930 0.09963 0.10537 0.13268 Eigenvalues --- 0.15443 0.18885 0.27987 0.38850 0.39021 Eigenvalues --- 0.39472 0.39587 0.39745 0.40334 0.41139 Eigenvalues --- 0.41635 0.42126 0.43146 0.45905 0.49482 Eigenvalues --- 0.60936 0.84587 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.59545 0.42967 -0.23467 -0.23189 0.20793 D7 D10 R5 A12 A26 1 0.19445 0.18632 -0.15997 -0.12572 -0.12451 RFO step: Lambda0=6.216348627D-07 Lambda=-1.11086515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10718113 RMS(Int)= 0.00821798 Iteration 2 RMS(Cart)= 0.00981060 RMS(Int)= 0.00239671 Iteration 3 RMS(Cart)= 0.00006459 RMS(Int)= 0.00239618 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00239618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 0.00019 0.00000 -0.00151 -0.00151 2.08091 R2 2.64199 -0.00043 0.00000 -0.00274 -0.00097 2.64102 R3 2.60338 0.00527 0.00000 0.03610 0.03748 2.64087 R4 2.08206 0.00009 0.00000 0.00144 0.00144 2.08350 R5 2.61111 0.00011 0.00000 -0.01059 -0.01019 2.60092 R6 2.07698 0.00014 0.00000 -0.00214 -0.00214 2.07484 R7 3.98823 0.00088 0.00000 0.04247 0.04143 4.02967 R8 2.08003 0.00044 0.00000 0.00236 0.00236 2.08239 R9 2.07601 -0.00004 0.00000 0.00315 0.00315 2.07915 R10 4.01334 0.00005 0.00000 -0.00863 -0.00886 4.00448 R11 2.07983 0.00004 0.00000 0.00158 0.00158 2.08142 R12 2.61264 0.00067 0.00000 0.00258 0.00094 2.61358 R13 2.07826 -0.00012 0.00000 0.00062 0.00062 2.07889 R14 2.07900 0.00001 0.00000 -0.00119 -0.00119 2.07781 R15 2.07776 0.00026 0.00000 0.00046 0.00046 2.07822 R16 2.07922 0.00007 0.00000 0.00078 0.00078 2.07999 A1 2.06511 0.00000 0.00000 0.00855 0.00866 2.07377 A2 2.08647 0.00059 0.00000 0.01298 0.01346 2.09993 A3 2.11831 -0.00061 0.00000 -0.02024 -0.02109 2.09721 A4 2.06319 0.00023 0.00000 0.00487 0.00546 2.06865 A5 2.11573 0.00001 0.00000 0.00087 -0.00078 2.11494 A6 2.08964 -0.00022 0.00000 -0.00690 -0.00610 2.08353 A7 2.09394 0.00009 0.00000 0.01473 0.01498 2.10892 A8 1.74371 -0.00021 0.00000 -0.02497 -0.03013 1.71358 A9 2.11325 0.00012 0.00000 -0.00025 -0.00020 2.11305 A10 1.77128 0.00016 0.00000 -0.01425 -0.01041 1.76087 A11 2.00237 -0.00015 0.00000 -0.00115 -0.00151 2.00086 A12 1.55219 -0.00009 0.00000 0.00645 0.00670 1.55889 A13 2.09572 -0.00031 0.00000 -0.00792 -0.00673 2.08899 A14 1.71841 0.00081 0.00000 0.05499 0.05049 1.76889 A15 2.11309 0.00040 0.00000 0.02213 0.02163 2.13472 A16 1.78007 -0.00031 0.00000 -0.01528 -0.01254 1.76753 A17 2.00778 -0.00016 0.00000 -0.02296 -0.02341 1.98437 A18 1.55232 -0.00031 0.00000 -0.01915 -0.01945 1.53288 A19 1.91562 0.00007 0.00000 0.00886 -0.00227 1.91336 A20 1.58917 -0.00001 0.00000 -0.04437 -0.03914 1.55003 A21 1.56594 0.00010 0.00000 0.05746 0.06092 1.62687 A22 2.09706 -0.00006 0.00000 -0.01099 -0.01115 2.08592 A23 2.09752 -0.00016 0.00000 -0.00484 -0.00410 2.09343 A24 2.00922 0.00016 0.00000 0.00743 0.00761 2.01684 A25 1.92269 -0.00003 0.00000 -0.00870 -0.02014 1.90255 A26 1.57902 0.00018 0.00000 0.05065 0.05448 1.63350 A27 1.58534 -0.00019 0.00000 -0.06640 -0.06073 1.52461 A28 2.09246 0.00009 0.00000 0.00329 0.00425 2.09670 A29 2.09085 0.00005 0.00000 0.01406 0.01333 2.10418 A30 2.01398 -0.00013 0.00000 -0.00745 -0.00701 2.00697 D1 -0.00388 -0.00006 0.00000 0.07080 0.07054 0.06666 D2 2.95423 0.00000 0.00000 0.06290 0.06122 3.01545 D3 -2.97014 0.00001 0.00000 0.06100 0.06229 -2.90785 D4 -0.01203 0.00006 0.00000 0.05310 0.05297 0.04094 D5 -0.01114 -0.00002 0.00000 -0.03310 -0.03400 -0.04515 D6 -1.92259 -0.00010 0.00000 -0.00465 -0.00654 -1.92913 D7 2.70648 0.00011 0.00000 0.00321 0.00414 2.71062 D8 2.95301 -0.00015 0.00000 -0.02367 -0.02617 2.92684 D9 1.04157 -0.00023 0.00000 0.00478 0.00129 1.04286 D10 -0.61255 -0.00002 0.00000 0.01263 0.01197 -0.60058 D11 -2.94834 -0.00011 0.00000 -0.02191 -0.02011 -2.96844 D12 -1.04249 -0.00006 0.00000 -0.00668 -0.00405 -1.04654 D13 0.59615 0.00014 0.00000 0.00864 0.00939 0.60555 D14 0.00704 -0.00001 0.00000 -0.02869 -0.02831 -0.02127 D15 1.91289 0.00004 0.00000 -0.01346 -0.01226 1.90063 D16 -2.73166 0.00024 0.00000 0.00185 0.00119 -2.73047 D17 -0.84409 -0.00007 0.00000 -0.21709 -0.21628 -1.06038 D18 1.28990 0.00010 0.00000 -0.19334 -0.19276 1.09713 D19 -2.97911 -0.00003 0.00000 -0.20085 -0.20175 3.10232 D20 -3.00088 -0.00014 0.00000 -0.21906 -0.21859 3.06371 D21 -0.86689 0.00003 0.00000 -0.19532 -0.19507 -1.06196 D22 1.14728 -0.00011 0.00000 -0.20282 -0.20406 0.94322 D23 1.27460 0.00002 0.00000 -0.21821 -0.21768 1.05692 D24 -2.87460 0.00019 0.00000 -0.19447 -0.19416 -3.06876 D25 -0.86042 0.00005 0.00000 -0.20197 -0.20315 -1.06357 D26 0.96193 0.00029 0.00000 -0.19965 -0.20083 0.76110 D27 -1.17980 0.00034 0.00000 -0.17041 -0.17176 -1.35156 D28 3.09417 0.00018 0.00000 -0.17874 -0.17895 2.91522 D29 3.11453 0.00014 0.00000 -0.19362 -0.19412 2.92042 D30 0.97280 0.00019 0.00000 -0.16439 -0.16505 0.80776 D31 -1.03641 0.00003 0.00000 -0.17271 -0.17224 -1.20864 D32 -1.15469 -0.00012 0.00000 -0.22273 -0.22301 -1.37770 D33 2.98676 -0.00007 0.00000 -0.19349 -0.19394 2.79283 D34 0.97755 -0.00023 0.00000 -0.20182 -0.20113 0.77643 D35 -0.07148 0.00058 0.00000 0.25413 0.25214 0.18066 D36 -1.86527 0.00033 0.00000 0.19450 0.19490 -1.67038 D37 1.72945 0.00035 0.00000 0.17175 0.16925 1.89869 D38 1.73265 0.00059 0.00000 0.19856 0.19629 1.92894 D39 -0.06114 0.00034 0.00000 0.13893 0.13904 0.07790 D40 -2.74960 0.00036 0.00000 0.11618 0.11339 -2.63621 D41 -1.84660 0.00049 0.00000 0.17844 0.17882 -1.66779 D42 2.64279 0.00024 0.00000 0.11881 0.12157 2.76436 D43 -0.04568 0.00025 0.00000 0.09606 0.09592 0.05024 Item Value Threshold Converged? Maximum Force 0.005274 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.377215 0.001800 NO RMS Displacement 0.111147 0.001200 NO Predicted change in Energy=-1.088151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532866 -0.567157 -0.166478 2 1 0 2.671638 -1.265303 -1.006662 3 6 0 3.297262 0.602238 -0.128989 4 1 0 3.969345 0.819301 -0.975622 5 6 0 1.476401 -0.744507 0.730962 6 1 0 0.747296 -1.553092 0.589149 7 6 0 3.062338 1.577127 0.813741 8 1 0 3.561796 2.553378 0.724268 9 6 0 1.053997 2.098334 0.383153 10 6 0 0.312194 0.951045 0.168032 11 1 0 1.413837 2.680487 -0.478143 12 1 0 0.934366 2.661686 1.319792 13 1 0 0.146840 0.584362 -0.855511 14 1 0 -0.433742 0.620195 0.906697 15 1 0 1.530598 -0.349705 1.758333 16 1 0 2.736695 1.338780 1.838589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 C 1.397566 2.156252 0.000000 4 H 2.154171 2.455724 1.102542 0.000000 5 C 1.397487 2.172362 2.422555 3.401867 0.000000 6 H 2.175155 2.516451 3.415186 4.296319 1.097959 7 C 2.416427 3.397928 1.376349 2.144477 2.812833 8 H 3.404389 4.286120 2.145920 2.462264 3.901918 9 C 3.097416 3.982762 2.744601 3.461423 2.895020 10 C 2.710760 3.443701 3.020020 3.834066 2.132408 11 H 3.449138 4.175004 2.826362 3.200332 3.632690 12 H 3.897387 4.883824 3.453053 4.227814 3.498953 13 H 2.737496 3.133482 3.233159 3.831602 2.459780 14 H 3.370797 4.106024 3.872126 4.792698 2.354133 15 H 2.180991 3.128176 2.754865 3.845591 1.101952 16 H 2.773885 3.857581 2.174418 3.115938 2.674933 6 7 8 9 10 6 H 0.000000 7 C 3.899759 0.000000 8 H 4.980237 1.100241 0.000000 9 C 3.670069 2.119079 2.571475 0.000000 10 C 2.576306 2.893477 3.665622 1.383047 0.000000 11 H 4.416625 2.367261 2.464889 1.100099 2.149914 12 H 4.281727 2.441439 2.696251 1.099532 2.154052 13 H 2.648829 3.503157 4.246722 2.156231 1.099745 14 H 2.493765 3.625870 4.442387 2.161564 1.100686 15 H 1.851673 2.636506 3.690928 2.848011 2.388623 16 H 3.725819 1.101438 1.843299 2.350891 2.969731 11 12 13 14 15 11 H 0.000000 12 H 1.860865 0.000000 13 H 2.478191 3.109247 0.000000 14 H 3.094533 2.491997 1.855731 0.000000 15 H 3.767961 3.101014 3.101523 2.350452 0.000000 16 H 2.986198 2.295130 3.812436 3.381783 2.076558 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 -1.331574 0.595492 -0.268188 2 1 0 -1.995129 1.081538 -1.000327 3 6 0 -1.190457 -0.794429 -0.305579 4 1 0 -1.698797 -1.353853 -1.108222 5 6 0 -0.494850 1.364581 0.545055 6 1 0 -0.454926 2.456603 0.438247 7 6 0 -0.266145 -1.438301 0.485251 8 1 0 -0.059245 -2.506532 0.322143 9 6 0 1.541413 -0.559126 -0.185780 10 6 0 1.370390 0.806265 -0.324616 11 1 0 1.497864 -1.204055 -1.075942 12 1 0 2.120894 -0.956486 0.659961 13 1 0 1.119653 1.234263 -1.306139 14 1 0 1.849212 1.504628 0.378611 15 1 0 -0.140442 0.984742 1.516864 16 1 0 -0.011751 -1.087738 1.497949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977099 3.8175427 2.4516056 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 142.1044795296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997141 0.002126 -0.001252 -0.075530 Ang= 8.67 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) = 0.112739829226 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013551016 -0.002196171 0.011888184 2 1 -0.001534975 0.000548841 0.000451822 3 6 -0.000588479 -0.003732000 -0.003650589 4 1 0.000721307 -0.001117507 0.000564966 5 6 0.011992498 0.003115247 -0.011997166 6 1 0.001720977 -0.000841406 -0.000894710 7 6 0.001175752 0.007358300 0.006315992 8 1 -0.000372260 0.000172979 -0.000387041 9 6 -0.001863961 -0.001977797 -0.004050535 10 6 0.000016991 -0.000634823 0.002946673 11 1 0.000134867 0.000589820 0.000259272 12 1 0.001145701 -0.000296188 0.000131818 13 1 0.000793736 -0.000270661 0.000540258 14 1 -0.000152390 0.001065320 0.000063243 15 1 0.000054477 -0.000224235 -0.001569690 16 1 0.000306774 -0.001559718 -0.000612497 ------------------------------------------------------------------- Cartesian Forces: Max 0.013551016 RMS 0.004088356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018285950 RMS 0.002219157 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06470 0.00096 0.01181 0.01541 0.01757 Eigenvalues --- 0.01931 0.02555 0.02951 0.03512 0.03809 Eigenvalues --- 0.04049 0.04396 0.05139 0.05322 0.05490 Eigenvalues --- 0.05689 0.06147 0.06229 0.07086 0.07932 Eigenvalues --- 0.08339 0.09924 0.09957 0.10491 0.13169 Eigenvalues --- 0.15420 0.18845 0.27720 0.38876 0.39036 Eigenvalues --- 0.39479 0.39589 0.39747 0.40284 0.41137 Eigenvalues --- 0.41655 0.42109 0.43146 0.45923 0.49779 Eigenvalues --- 0.60777 0.83975 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.59641 0.43072 -0.23571 -0.23219 0.20832 D7 D10 R5 A12 A26 1 0.19266 0.18449 -0.16715 -0.12859 -0.12793 RFO step: Lambda0=2.034461383D-05 Lambda=-1.99669079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03068110 RMS(Int)= 0.00054016 Iteration 2 RMS(Cart)= 0.00071193 RMS(Int)= 0.00020424 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08091 -0.00089 0.00000 0.00077 0.00077 2.08168 R2 2.64102 0.00095 0.00000 0.00129 0.00142 2.64244 R3 2.64087 -0.01829 0.00000 -0.03812 -0.03799 2.60288 R4 2.08350 -0.00021 0.00000 -0.00176 -0.00176 2.08174 R5 2.60092 0.00532 0.00000 0.02248 0.02249 2.62341 R6 2.07484 -0.00041 0.00000 0.00195 0.00195 2.07679 R7 4.02967 -0.00093 0.00000 -0.03397 -0.03419 3.99548 R8 2.08239 -0.00154 0.00000 -0.00234 -0.00234 2.08005 R9 2.07915 0.00002 0.00000 -0.00317 -0.00317 2.07598 R10 4.00448 -0.00001 0.00000 0.01979 0.01991 4.02439 R11 2.08142 -0.00032 0.00000 -0.00277 -0.00277 2.07865 R12 2.61358 -0.00125 0.00000 -0.00262 -0.00274 2.61084 R13 2.07889 0.00015 0.00000 -0.00174 -0.00174 2.07715 R14 2.07781 -0.00016 0.00000 0.00102 0.00102 2.07884 R15 2.07822 -0.00053 0.00000 0.00030 0.00030 2.07852 R16 2.07999 -0.00017 0.00000 -0.00063 -0.00063 2.07936 A1 2.07377 -0.00021 0.00000 -0.00676 -0.00685 2.06692 A2 2.09993 -0.00232 0.00000 -0.01141 -0.01145 2.08848 A3 2.09721 0.00256 0.00000 0.01716 0.01727 2.11449 A4 2.06865 -0.00047 0.00000 -0.00149 -0.00159 2.06706 A5 2.11494 -0.00026 0.00000 0.00164 0.00156 2.11650 A6 2.08353 0.00079 0.00000 0.00399 0.00388 2.08742 A7 2.10892 -0.00111 0.00000 -0.01469 -0.01488 2.09404 A8 1.71358 0.00080 0.00000 0.00452 0.00408 1.71766 A9 2.11305 0.00009 0.00000 -0.00069 -0.00068 2.11237 A10 1.76087 0.00049 0.00000 0.02368 0.02414 1.78501 A11 2.00086 0.00066 0.00000 0.00574 0.00556 2.00642 A12 1.55889 -0.00022 0.00000 -0.00085 -0.00083 1.55806 A13 2.08899 0.00149 0.00000 0.00195 0.00194 2.09092 A14 1.76889 -0.00333 0.00000 -0.03231 -0.03253 1.73636 A15 2.13472 -0.00154 0.00000 -0.02230 -0.02229 2.11243 A16 1.76753 0.00102 0.00000 0.00378 0.00370 1.77122 A17 1.98437 0.00038 0.00000 0.02557 0.02550 2.00987 A18 1.53288 0.00160 0.00000 0.01874 0.01841 1.55128 A19 1.91336 0.00006 0.00000 0.01555 0.01486 1.92821 A20 1.55003 0.00092 0.00000 0.00931 0.00937 1.55940 A21 1.62687 -0.00161 0.00000 -0.04379 -0.04370 1.58317 A22 2.08592 -0.00015 0.00000 0.01516 0.01490 2.10082 A23 2.09343 0.00073 0.00000 -0.00328 -0.00314 2.09028 A24 2.01684 -0.00034 0.00000 -0.00414 -0.00420 2.01264 A25 1.90255 0.00057 0.00000 0.00445 0.00354 1.90609 A26 1.63350 -0.00165 0.00000 -0.02669 -0.02651 1.60699 A27 1.52461 0.00133 0.00000 0.03988 0.04036 1.56497 A28 2.09670 -0.00002 0.00000 -0.00578 -0.00574 2.09096 A29 2.10418 -0.00036 0.00000 -0.00485 -0.00524 2.09894 A30 2.00697 0.00029 0.00000 0.00417 0.00441 2.01138 D1 0.06666 -0.00058 0.00000 -0.05845 -0.05853 0.00813 D2 3.01545 -0.00015 0.00000 -0.03346 -0.03366 2.98179 D3 -2.90785 -0.00064 0.00000 -0.05050 -0.05047 -2.95832 D4 0.04094 -0.00021 0.00000 -0.02551 -0.02560 0.01534 D5 -0.04515 0.00090 0.00000 0.05289 0.05270 0.00755 D6 -1.92913 0.00016 0.00000 0.02614 0.02596 -1.90317 D7 2.71062 -0.00009 0.00000 0.02449 0.02457 2.73519 D8 2.92684 0.00117 0.00000 0.04532 0.04503 2.97187 D9 1.04286 0.00043 0.00000 0.01857 0.01829 1.06115 D10 -0.60058 0.00018 0.00000 0.01693 0.01690 -0.58368 D11 -2.96844 0.00055 0.00000 0.03278 0.03276 -2.93568 D12 -1.04654 0.00017 0.00000 0.01624 0.01617 -1.03037 D13 0.60555 -0.00046 0.00000 0.01225 0.01240 0.61795 D14 -0.02127 0.00084 0.00000 0.05738 0.05733 0.03606 D15 1.90063 0.00046 0.00000 0.04084 0.04073 1.94137 D16 -2.73047 -0.00017 0.00000 0.03685 0.03697 -2.69350 D17 -1.06038 0.00014 0.00000 0.05364 0.05368 -1.00670 D18 1.09713 -0.00046 0.00000 0.03647 0.03658 1.13371 D19 3.10232 -0.00006 0.00000 0.04314 0.04286 -3.13801 D20 3.06371 0.00092 0.00000 0.06063 0.06066 3.12438 D21 -1.06196 0.00032 0.00000 0.04346 0.04356 -1.01841 D22 0.94322 0.00071 0.00000 0.05013 0.04984 0.99306 D23 1.05692 0.00025 0.00000 0.05313 0.05316 1.11008 D24 -3.06876 -0.00035 0.00000 0.03597 0.03605 -3.03271 D25 -1.06357 0.00005 0.00000 0.04263 0.04233 -1.02124 D26 0.76110 -0.00105 0.00000 0.04562 0.04551 0.80661 D27 -1.35156 -0.00127 0.00000 0.02255 0.02235 -1.32921 D28 2.91522 -0.00097 0.00000 0.02637 0.02620 2.94142 D29 2.92042 -0.00029 0.00000 0.03708 0.03710 2.95752 D30 0.80776 -0.00052 0.00000 0.01401 0.01394 0.82170 D31 -1.20864 -0.00022 0.00000 0.01783 0.01779 -1.19085 D32 -1.37770 0.00047 0.00000 0.06712 0.06722 -1.31048 D33 2.79283 0.00024 0.00000 0.04405 0.04406 2.83688 D34 0.77643 0.00054 0.00000 0.04787 0.04791 0.82433 D35 0.18066 -0.00264 0.00000 -0.06690 -0.06720 0.11346 D36 -1.67038 -0.00093 0.00000 -0.03309 -0.03319 -1.70357 D37 1.89869 -0.00077 0.00000 -0.01666 -0.01700 1.88169 D38 1.92894 -0.00152 0.00000 -0.03840 -0.03850 1.89044 D39 0.07790 0.00018 0.00000 -0.00459 -0.00449 0.07341 D40 -2.63621 0.00034 0.00000 0.01185 0.01170 -2.62451 D41 -1.66779 -0.00102 0.00000 -0.02034 -0.02038 -1.68817 D42 2.76436 0.00069 0.00000 0.01347 0.01362 2.77798 D43 0.05024 0.00084 0.00000 0.02990 0.02982 0.08006 Item Value Threshold Converged? Maximum Force 0.018286 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.082009 0.001800 NO RMS Displacement 0.030701 0.001200 NO Predicted change in Energy=-1.063404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514264 -0.546162 -0.168124 2 1 0 2.632671 -1.221905 -1.029996 3 6 0 3.299253 0.609848 -0.115891 4 1 0 4.000872 0.805231 -0.942392 5 6 0 1.473977 -0.741448 0.713269 6 1 0 0.771699 -1.572479 0.558444 7 6 0 3.070627 1.593618 0.836558 8 1 0 3.563590 2.570745 0.741420 9 6 0 1.055574 2.086672 0.355177 10 6 0 0.303923 0.939516 0.188232 11 1 0 1.414937 2.647697 -0.519069 12 1 0 0.962397 2.670435 1.282916 13 1 0 0.122338 0.547281 -0.823186 14 1 0 -0.440645 0.649467 0.944713 15 1 0 1.526939 -0.364376 1.746024 16 1 0 2.741311 1.333030 1.853214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101577 0.000000 3 C 1.398319 2.152961 0.000000 4 H 2.153082 2.447230 1.101611 0.000000 5 C 1.377384 2.147646 2.417673 3.393911 0.000000 6 H 2.148897 2.471692 3.406730 4.281772 1.098989 7 C 2.428495 3.406318 1.388248 2.156750 2.831436 8 H 3.412253 4.288208 2.156380 2.478604 3.916364 9 C 3.055067 3.918242 2.727087 3.464181 2.881242 10 C 2.686976 3.402777 3.028725 3.868304 2.114316 11 H 3.395942 4.088734 2.804644 3.203271 3.606723 12 H 3.854907 4.825939 3.415198 4.202774 3.496735 13 H 2.710356 3.078077 3.255298 3.888929 2.418355 14 H 3.376303 4.104483 3.887581 4.828302 2.377812 15 H 2.161439 3.108744 2.748989 3.836132 1.100714 16 H 2.769245 3.853880 2.170637 3.111346 2.684971 6 7 8 9 10 6 H 0.000000 7 C 3.922574 0.000000 8 H 4.999444 1.098563 0.000000 9 C 3.675770 2.129617 2.583342 0.000000 10 C 2.581858 2.915962 3.686782 1.381599 0.000000 11 H 4.402804 2.385397 2.492281 1.099180 2.156968 12 H 4.308543 2.409026 2.658828 1.100073 2.151279 13 H 2.612270 3.541466 4.287728 2.151555 1.099903 14 H 2.560474 3.637603 4.445958 2.156799 1.100351 15 H 1.854790 2.654024 3.711080 2.857320 2.371206 16 H 3.741361 1.099975 1.855847 2.377772 2.977898 11 12 13 14 15 11 H 0.000000 12 H 1.858079 0.000000 13 H 2.484964 3.106307 0.000000 14 H 3.094958 2.483388 1.858187 0.000000 15 H 3.770381 3.121418 3.066734 2.354010 0.000000 16 H 3.019162 2.297482 3.826164 3.378975 2.089827 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 -1.238517 0.726323 -0.272968 2 1 0 -1.819451 1.278664 -1.028552 3 6 0 -1.263842 -0.671404 -0.304829 4 1 0 -1.857485 -1.167522 -1.089050 5 6 0 -0.355381 1.404664 0.537655 6 1 0 -0.238639 2.492442 0.433309 7 6 0 -0.413242 -1.425808 0.491779 8 1 0 -0.312047 -2.505020 0.313162 9 6 0 1.461521 -0.701824 -0.212764 10 6 0 1.447941 0.677396 -0.292672 11 1 0 1.342377 -1.312164 -1.119123 12 1 0 1.981215 -1.195412 0.621771 13 1 0 1.248110 1.167180 -1.257020 14 1 0 2.016781 1.280377 0.430935 15 1 0 -0.053697 0.996731 1.514460 16 1 0 -0.138035 -1.091362 1.502893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3683301 3.8630044 2.4579526 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 142.2078277460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998696 -0.003713 0.001332 0.050904 Ang= -5.85 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) = 0.111983337068 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 0.004721193 0.001628024 -0.002686436 2 1 0.000248259 -0.000038879 -0.000336643 3 6 -0.000730537 0.005043771 0.005197833 4 1 -0.000382045 0.000281940 -0.000057971 5 6 -0.002924704 -0.001462716 0.002946415 6 1 -0.000477612 0.000391830 0.000095850 7 6 0.001082257 -0.006458549 -0.006117336 8 1 0.000086519 -0.000182624 0.000394981 9 6 0.000375444 0.000868319 0.000520306 10 6 -0.000846139 -0.000137791 -0.000215788 11 1 0.000253897 -0.000335426 -0.000316135 12 1 -0.000240308 0.000486529 -0.000207485 13 1 -0.000574695 0.000105364 0.000082029 14 1 0.000563724 -0.000240264 0.000339788 15 1 -0.000668089 -0.000286098 0.000428160 16 1 -0.000487164 0.000336570 -0.000067569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458549 RMS 0.001991068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007425454 RMS 0.001046152 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06387 -0.00208 0.01159 0.01541 0.01772 Eigenvalues --- 0.01954 0.02616 0.02943 0.03552 0.03813 Eigenvalues --- 0.04059 0.04392 0.05224 0.05337 0.05512 Eigenvalues --- 0.05792 0.06179 0.06254 0.07096 0.07958 Eigenvalues --- 0.08344 0.09938 0.09985 0.10555 0.13189 Eigenvalues --- 0.15460 0.18906 0.27834 0.38935 0.39387 Eigenvalues --- 0.39547 0.39678 0.39831 0.40302 0.41139 Eigenvalues --- 0.41793 0.42114 0.43153 0.46433 0.51340 Eigenvalues --- 0.60884 0.84149 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D42 1 -0.59528 -0.43204 0.22855 0.22699 -0.21445 D7 D10 R5 A26 A12 1 -0.19967 -0.18983 0.15811 0.13088 0.12784 RFO step: Lambda0=1.372591228D-05 Lambda=-2.72070717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08662795 RMS(Int)= 0.00380612 Iteration 2 RMS(Cart)= 0.00479687 RMS(Int)= 0.00119309 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00119309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08168 0.00031 0.00000 0.00106 0.00106 2.08274 R2 2.64244 -0.00072 0.00000 -0.00639 -0.00565 2.63679 R3 2.60288 0.00510 0.00000 0.02903 0.02936 2.63224 R4 2.08174 -0.00015 0.00000 0.00106 0.00106 2.08280 R5 2.62341 -0.00743 0.00000 -0.03927 -0.03883 2.58458 R6 2.07679 0.00000 0.00000 -0.00008 -0.00008 2.07671 R7 3.99548 0.00028 0.00000 -0.00949 -0.00995 3.98553 R8 2.08005 0.00027 0.00000 0.00043 0.00043 2.08048 R9 2.07598 -0.00016 0.00000 0.00133 0.00133 2.07732 R10 4.02439 0.00032 0.00000 -0.01990 -0.01995 4.00444 R11 2.07865 0.00000 0.00000 0.00295 0.00295 2.08160 R12 2.61084 0.00062 0.00000 0.00846 0.00772 2.61856 R13 2.07715 0.00016 0.00000 0.00079 0.00079 2.07794 R14 2.07884 0.00010 0.00000 0.00114 0.00114 2.07998 R15 2.07852 -0.00002 0.00000 -0.00046 -0.00046 2.07805 R16 2.07936 -0.00008 0.00000 -0.00086 -0.00086 2.07850 A1 2.06692 0.00003 0.00000 -0.00235 -0.00217 2.06475 A2 2.08848 0.00061 0.00000 -0.00019 0.00023 2.08871 A3 2.11449 -0.00065 0.00000 -0.00195 -0.00309 2.11139 A4 2.06706 -0.00011 0.00000 -0.00045 -0.00007 2.06700 A5 2.11650 0.00055 0.00000 0.00040 -0.00059 2.11592 A6 2.08742 -0.00045 0.00000 0.00134 0.00180 2.08921 A7 2.09404 0.00078 0.00000 -0.00074 -0.00018 2.09386 A8 1.71766 -0.00033 0.00000 0.03309 0.03046 1.74812 A9 2.11237 -0.00021 0.00000 0.00563 0.00552 2.11790 A10 1.78501 -0.00033 0.00000 -0.01378 -0.01201 1.77299 A11 2.00642 -0.00039 0.00000 -0.00984 -0.01008 1.99633 A12 1.55806 0.00012 0.00000 -0.00867 -0.00873 1.54933 A13 2.09092 -0.00063 0.00000 0.00266 0.00316 2.09408 A14 1.73636 0.00168 0.00000 0.00856 0.00616 1.74252 A15 2.11243 0.00056 0.00000 0.00827 0.00820 2.12063 A16 1.77122 -0.00050 0.00000 -0.00531 -0.00381 1.76741 A17 2.00987 -0.00004 0.00000 -0.00907 -0.00924 2.00064 A18 1.55128 -0.00094 0.00000 -0.00882 -0.00857 1.54272 A19 1.92821 -0.00038 0.00000 -0.01018 -0.01556 1.91265 A20 1.55940 -0.00026 0.00000 0.04739 0.04958 1.60898 A21 1.58317 0.00065 0.00000 -0.02889 -0.02668 1.55649 A22 2.10082 0.00015 0.00000 -0.00651 -0.00625 2.09457 A23 2.09028 -0.00014 0.00000 0.00329 0.00338 2.09366 A24 2.01264 0.00000 0.00000 0.00011 0.00024 2.01287 A25 1.90609 -0.00048 0.00000 0.02039 0.01461 1.92070 A26 1.60699 0.00077 0.00000 -0.03614 -0.03360 1.57339 A27 1.56497 -0.00047 0.00000 0.02742 0.02971 1.59468 A28 2.09096 -0.00035 0.00000 0.00276 0.00318 2.09414 A29 2.09894 0.00050 0.00000 -0.00934 -0.00926 2.08968 A30 2.01138 -0.00006 0.00000 0.00131 0.00130 2.01268 D1 0.00813 0.00004 0.00000 -0.08524 -0.08539 -0.07726 D2 2.98179 -0.00008 0.00000 -0.07628 -0.07722 2.90457 D3 -2.95832 0.00006 0.00000 -0.05585 -0.05530 -3.01362 D4 0.01534 -0.00006 0.00000 -0.04690 -0.04712 -0.03178 D5 0.00755 -0.00025 0.00000 0.02299 0.02265 0.03020 D6 -1.90317 0.00008 0.00000 0.01796 0.01689 -1.88628 D7 2.73519 0.00018 0.00000 0.00680 0.00720 2.74239 D8 2.97187 -0.00033 0.00000 -0.00697 -0.00809 2.96378 D9 1.06115 0.00000 0.00000 -0.01200 -0.01386 1.04729 D10 -0.58368 0.00010 0.00000 -0.02316 -0.02355 -0.60723 D11 -2.93568 -0.00033 0.00000 0.00414 0.00515 -2.93053 D12 -1.03037 -0.00005 0.00000 0.00440 0.00584 -1.02453 D13 0.61795 -0.00001 0.00000 0.00098 0.00125 0.61920 D14 0.03606 -0.00041 0.00000 0.01302 0.01324 0.04930 D15 1.94137 -0.00014 0.00000 0.01328 0.01393 1.95530 D16 -2.69350 -0.00009 0.00000 0.00987 0.00934 -2.68415 D17 -1.00670 0.00087 0.00000 0.16096 0.16148 -0.84522 D18 1.13371 0.00069 0.00000 0.15361 0.15398 1.28768 D19 -3.13801 0.00063 0.00000 0.15556 0.15540 -2.98261 D20 3.12438 0.00026 0.00000 0.15434 0.15469 -3.00412 D21 -1.01841 0.00008 0.00000 0.14699 0.14719 -0.87122 D22 0.99306 0.00002 0.00000 0.14893 0.14861 1.14167 D23 1.11008 0.00065 0.00000 0.16772 0.16795 1.27803 D24 -3.03271 0.00048 0.00000 0.16037 0.16045 -2.87226 D25 -1.02124 0.00041 0.00000 0.16231 0.16187 -0.85937 D26 0.80661 0.00055 0.00000 0.14819 0.14773 0.95434 D27 -1.32921 0.00058 0.00000 0.13695 0.13654 -1.19268 D28 2.94142 0.00058 0.00000 0.13625 0.13642 3.07785 D29 2.95752 0.00030 0.00000 0.15230 0.15201 3.10953 D30 0.82170 0.00033 0.00000 0.14106 0.14082 0.96252 D31 -1.19085 0.00033 0.00000 0.14036 0.14071 -1.05014 D32 -1.31048 0.00001 0.00000 0.14072 0.14050 -1.16998 D33 2.83688 0.00005 0.00000 0.12948 0.12931 2.96620 D34 0.82433 0.00005 0.00000 0.12878 0.12920 0.95353 D35 0.11346 0.00084 0.00000 -0.17495 -0.17467 -0.06121 D36 -1.70357 0.00037 0.00000 -0.14471 -0.14385 -1.84742 D37 1.88169 0.00016 0.00000 -0.13153 -0.13213 1.74956 D38 1.89044 0.00032 0.00000 -0.12522 -0.12578 1.76466 D39 0.07341 -0.00014 0.00000 -0.09498 -0.09496 -0.02155 D40 -2.62451 -0.00036 0.00000 -0.08180 -0.08324 -2.70775 D41 -1.68817 0.00035 0.00000 -0.13329 -0.13252 -1.82068 D42 2.77798 -0.00011 0.00000 -0.10306 -0.10170 2.67629 D43 0.08006 -0.00033 0.00000 -0.08987 -0.08998 -0.00992 Item Value Threshold Converged? Maximum Force 0.007425 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.303534 0.001800 NO RMS Displacement 0.086409 0.001200 NO Predicted change in Energy=-1.676106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540228 -0.526217 -0.193557 2 1 0 2.653580 -1.149623 -1.095345 3 6 0 3.323708 0.622880 -0.080939 4 1 0 4.076781 0.822986 -0.860441 5 6 0 1.473959 -0.754630 0.673121 6 1 0 0.767400 -1.571655 0.470816 7 6 0 3.049504 1.578979 0.857831 8 1 0 3.545248 2.558701 0.805157 9 6 0 1.071110 2.085158 0.292008 10 6 0 0.289733 0.941214 0.261023 11 1 0 1.412159 2.543835 -0.647365 12 1 0 1.015216 2.765743 1.155239 13 1 0 -0.006185 0.503741 -0.703495 14 1 0 -0.377302 0.713256 1.105336 15 1 0 1.515333 -0.440155 1.727384 16 1 0 2.663254 1.312958 1.854540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102136 0.000000 3 C 1.395330 2.149385 0.000000 4 H 2.150832 2.443740 1.102173 0.000000 5 C 1.392923 2.162174 2.426461 3.408133 0.000000 6 H 2.162696 2.487699 3.413961 4.296342 1.098946 7 C 2.407619 3.378893 1.367700 2.139926 2.821735 8 H 3.394733 4.261296 2.140479 2.463626 3.909710 9 C 3.035352 3.859115 2.711373 3.457640 2.893428 10 C 2.724835 3.434983 3.069736 3.951379 2.109052 11 H 3.302076 3.922173 2.768561 3.179141 3.553502 12 H 3.870648 4.804108 3.383657 4.148548 3.582723 13 H 2.793755 3.156185 3.389683 4.098434 2.381048 14 H 3.425697 4.183248 3.887531 4.869824 2.401805 15 H 2.178952 3.125180 2.769530 3.854008 1.100944 16 H 2.755431 3.842684 2.158353 3.099879 2.661784 6 7 8 9 10 6 H 0.000000 7 C 3.909511 0.000000 8 H 4.988794 1.099269 0.000000 9 C 3.673757 2.119060 2.570783 0.000000 10 C 2.566455 2.894694 3.675693 1.385682 0.000000 11 H 4.313155 2.424347 2.580719 1.099601 2.157175 12 H 4.398053 2.373854 2.562515 1.100676 2.157511 13 H 2.506932 3.595985 4.371678 2.156958 1.099657 14 H 2.633207 3.543125 4.345363 2.154418 1.099894 15 H 1.848962 2.680803 3.736869 2.938511 2.358070 16 H 3.718864 1.101538 1.852294 2.360662 2.882896 11 12 13 14 15 11 H 0.000000 12 H 1.859083 0.000000 13 H 2.485324 3.100775 0.000000 14 H 3.102444 2.480787 1.858359 0.000000 15 H 3.815007 3.294730 3.019127 2.302036 0.000000 16 H 3.056113 2.305566 3.784743 3.188406 2.099356 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 -1.185151 0.805911 -0.296641 2 1 0 -1.694253 1.365445 -1.098165 3 6 0 -1.326698 -0.581881 -0.265891 4 1 0 -2.000209 -1.056981 -0.997634 5 6 0 -0.238283 1.447708 0.498201 6 1 0 -0.023112 2.514125 0.342832 7 6 0 -0.518052 -1.360069 0.515850 8 1 0 -0.507834 -2.450923 0.380480 9 6 0 1.373565 -0.826858 -0.276542 10 6 0 1.526698 0.549450 -0.227112 11 1 0 1.158977 -1.322294 -1.234465 12 1 0 1.853449 -1.460965 0.484450 13 1 0 1.453740 1.144019 -1.149289 14 1 0 2.120693 1.003551 0.579566 15 1 0 0.013262 1.075021 1.503142 16 1 0 -0.167183 -1.016565 1.501893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982723 3.8508067 2.4520836 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 142.2279044872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 0.003068 -0.001364 0.042603 Ang= 4.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112267471106 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010471527 -0.003027937 0.005429483 2 1 0.000531284 -0.001075882 0.001603752 3 6 0.003964230 -0.012002505 -0.011637944 4 1 -0.000647212 0.000291321 -0.001330612 5 6 0.006881944 0.002565544 -0.006443904 6 1 0.000291128 0.000261206 -0.000672527 7 6 -0.003958010 0.013835913 0.012627995 8 1 0.000510403 0.000332782 0.000669750 9 6 -0.000032087 -0.001302065 0.001015578 10 6 0.002310876 0.000286289 -0.000942328 11 1 0.000279250 -0.000318119 0.000310763 12 1 -0.000628697 0.000140953 -0.000435615 13 1 -0.000348737 0.000430096 -0.000259009 14 1 -0.000041772 -0.000289565 0.000137161 15 1 0.001319975 -0.000292288 -0.000282941 16 1 0.000038954 0.000164255 0.000210397 ------------------------------------------------------------------- Cartesian Forces: Max 0.013835913 RMS 0.004391368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017551886 RMS 0.002358302 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06969 0.00163 0.00582 0.01489 0.01772 Eigenvalues --- 0.01988 0.02600 0.02926 0.03560 0.03802 Eigenvalues --- 0.04049 0.04369 0.05206 0.05309 0.05531 Eigenvalues --- 0.05809 0.06190 0.06211 0.07078 0.07951 Eigenvalues --- 0.08352 0.09909 0.09994 0.10580 0.13310 Eigenvalues --- 0.15568 0.18961 0.28107 0.38933 0.39455 Eigenvalues --- 0.39566 0.39735 0.40209 0.40472 0.41247 Eigenvalues --- 0.41953 0.42133 0.43168 0.47620 0.53064 Eigenvalues --- 0.61106 0.84656 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.58189 0.43663 -0.23848 -0.23249 0.21964 D10 R5 D7 A12 D15 1 0.18272 -0.17145 0.16520 -0.12588 -0.12456 RFO step: Lambda0=9.595335835D-05 Lambda=-1.25226644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02373942 RMS(Int)= 0.00029125 Iteration 2 RMS(Cart)= 0.00035699 RMS(Int)= 0.00006829 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08274 -0.00065 0.00000 -0.00051 -0.00051 2.08223 R2 2.63679 0.00171 0.00000 0.00393 0.00394 2.64074 R3 2.63224 -0.01067 0.00000 -0.02048 -0.02047 2.61177 R4 2.08280 0.00055 0.00000 -0.00066 -0.00066 2.08215 R5 2.58458 0.01755 0.00000 0.02749 0.02750 2.61207 R6 2.07671 -0.00026 0.00000 0.00000 0.00000 2.07670 R7 3.98553 -0.00019 0.00000 0.01892 0.01889 4.00442 R8 2.08048 -0.00030 0.00000 -0.00021 -0.00021 2.08027 R9 2.07732 0.00049 0.00000 -0.00071 -0.00071 2.07660 R10 4.00444 -0.00113 0.00000 0.00255 0.00257 4.00701 R11 2.08160 0.00014 0.00000 -0.00138 -0.00138 2.08023 R12 2.61856 -0.00108 0.00000 -0.00514 -0.00515 2.61341 R13 2.07794 -0.00031 0.00000 0.00001 0.00001 2.07795 R14 2.07998 -0.00022 0.00000 -0.00081 -0.00081 2.07916 R15 2.07805 0.00015 0.00000 -0.00007 -0.00007 2.07798 R16 2.07850 0.00019 0.00000 0.00078 0.00078 2.07928 A1 2.06475 -0.00005 0.00000 0.00125 0.00117 2.06591 A2 2.08871 -0.00133 0.00000 -0.00065 -0.00072 2.08799 A3 2.11139 0.00144 0.00000 0.00411 0.00395 2.11535 A4 2.06700 0.00025 0.00000 -0.00005 -0.00006 2.06694 A5 2.11592 -0.00148 0.00000 -0.00118 -0.00127 2.11465 A6 2.08921 0.00117 0.00000 -0.00075 -0.00075 2.08846 A7 2.09386 -0.00146 0.00000 -0.00048 -0.00050 2.09336 A8 1.74812 0.00091 0.00000 -0.01038 -0.01054 1.73758 A9 2.11790 0.00057 0.00000 -0.00159 -0.00159 2.11630 A10 1.77299 0.00009 0.00000 -0.00045 -0.00034 1.77265 A11 1.99633 0.00060 0.00000 0.00628 0.00627 2.00260 A12 1.54933 -0.00017 0.00000 0.00141 0.00138 1.55071 A13 2.09408 0.00149 0.00000 0.00031 0.00034 2.09442 A14 1.74252 -0.00314 0.00000 -0.00966 -0.00980 1.73272 A15 2.12063 -0.00080 0.00000 -0.00412 -0.00410 2.11653 A16 1.76741 0.00122 0.00000 0.00700 0.00708 1.77450 A17 2.00064 -0.00047 0.00000 0.00212 0.00207 2.00270 A18 1.54272 0.00139 0.00000 0.00769 0.00769 1.55040 A19 1.91265 0.00022 0.00000 0.00404 0.00378 1.91643 A20 1.60898 0.00083 0.00000 -0.01854 -0.01844 1.59054 A21 1.55649 -0.00086 0.00000 0.01351 0.01357 1.57007 A22 2.09457 -0.00075 0.00000 0.00004 0.00005 2.09462 A23 2.09366 0.00064 0.00000 0.00122 0.00116 2.09483 A24 2.01287 0.00003 0.00000 -0.00094 -0.00088 2.01200 A25 1.92070 0.00145 0.00000 0.00051 0.00022 1.92093 A26 1.57339 -0.00150 0.00000 0.00863 0.00874 1.58213 A27 1.59468 0.00048 0.00000 -0.01792 -0.01780 1.57688 A28 2.09414 0.00079 0.00000 0.00157 0.00158 2.09572 A29 2.08968 -0.00108 0.00000 0.00301 0.00297 2.09264 A30 2.01268 0.00008 0.00000 -0.00095 -0.00094 2.01175 D1 -0.07726 0.00062 0.00000 0.06450 0.06449 -0.01277 D2 2.90457 0.00034 0.00000 0.05023 0.05016 2.95473 D3 -3.01362 0.00044 0.00000 0.03854 0.03856 -2.97506 D4 -0.03178 0.00016 0.00000 0.02427 0.02423 -0.00756 D5 0.03020 -0.00053 0.00000 -0.03855 -0.03857 -0.00837 D6 -1.88628 -0.00067 0.00000 -0.03077 -0.03086 -1.91715 D7 2.74239 -0.00117 0.00000 -0.02559 -0.02557 2.71681 D8 2.96378 -0.00019 0.00000 -0.01200 -0.01209 2.95169 D9 1.04729 -0.00034 0.00000 -0.00423 -0.00438 1.04291 D10 -0.60723 -0.00084 0.00000 0.00095 0.00091 -0.60632 D11 -2.93053 0.00007 0.00000 -0.01889 -0.01883 -2.94936 D12 -1.02453 0.00002 0.00000 -0.01674 -0.01666 -1.04119 D13 0.61920 -0.00047 0.00000 -0.01452 -0.01450 0.60470 D14 0.04930 -0.00029 0.00000 -0.03328 -0.03327 0.01603 D15 1.95530 -0.00034 0.00000 -0.03113 -0.03110 1.92420 D16 -2.68415 -0.00083 0.00000 -0.02891 -0.02894 -2.71310 D17 -0.84522 -0.00184 0.00000 -0.03916 -0.03916 -0.88438 D18 1.28768 -0.00129 0.00000 -0.03359 -0.03357 1.25411 D19 -2.98261 -0.00125 0.00000 -0.03456 -0.03460 -3.01721 D20 -3.00412 -0.00062 0.00000 -0.03468 -0.03469 -3.03881 D21 -0.87122 -0.00008 0.00000 -0.02912 -0.02910 -0.90032 D22 1.14167 -0.00004 0.00000 -0.03009 -0.03013 1.11154 D23 1.27803 -0.00121 0.00000 -0.04139 -0.04138 1.23664 D24 -2.87226 -0.00066 0.00000 -0.03582 -0.03579 -2.90805 D25 -0.85937 -0.00062 0.00000 -0.03679 -0.03682 -0.89619 D26 0.95434 -0.00141 0.00000 -0.03072 -0.03073 0.92360 D27 -1.19268 -0.00102 0.00000 -0.02355 -0.02359 -1.21627 D28 3.07785 -0.00102 0.00000 -0.02305 -0.02300 3.05485 D29 3.10953 -0.00050 0.00000 -0.03142 -0.03146 3.07807 D30 0.96252 -0.00012 0.00000 -0.02426 -0.02432 0.93820 D31 -1.05014 -0.00012 0.00000 -0.02376 -0.02373 -1.07387 D32 -1.16998 -0.00062 0.00000 -0.02724 -0.02723 -1.19721 D33 2.96620 -0.00023 0.00000 -0.02008 -0.02009 2.94610 D34 0.95353 -0.00023 0.00000 -0.01958 -0.01950 0.93403 D35 -0.06121 -0.00197 0.00000 0.03756 0.03757 -0.02363 D36 -1.84742 -0.00144 0.00000 0.02557 0.02561 -1.82181 D37 1.74956 -0.00093 0.00000 0.01684 0.01680 1.76636 D38 1.76466 -0.00115 0.00000 0.01690 0.01688 1.78154 D39 -0.02155 -0.00062 0.00000 0.00491 0.00492 -0.01663 D40 -2.70775 -0.00011 0.00000 -0.00382 -0.00389 -2.71164 D41 -1.82068 -0.00134 0.00000 0.01749 0.01753 -1.80315 D42 2.67629 -0.00082 0.00000 0.00551 0.00557 2.68185 D43 -0.00992 -0.00031 0.00000 -0.00322 -0.00324 -0.01316 Item Value Threshold Converged? Maximum Force 0.017552 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.081044 0.001800 NO RMS Displacement 0.023733 0.001200 NO Predicted change in Energy=-6.013687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.530911 -0.534931 -0.185402 2 1 0 2.658516 -1.185190 -1.065740 3 6 0 3.312010 0.620221 -0.094390 4 1 0 4.033895 0.830069 -0.899911 5 6 0 1.477485 -0.757026 0.681279 6 1 0 0.768866 -1.573814 0.485331 7 6 0 3.052700 1.585567 0.860325 8 1 0 3.554110 2.561826 0.804919 9 6 0 1.069078 2.090088 0.306355 10 6 0 0.295240 0.945730 0.241633 11 1 0 1.425288 2.566224 -0.618598 12 1 0 0.995482 2.755806 1.179250 13 1 0 0.022201 0.519611 -0.734604 14 1 0 -0.384679 0.695820 1.069842 15 1 0 1.522062 -0.427595 1.730718 16 1 0 2.680561 1.314764 1.860304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101868 0.000000 3 C 1.397417 2.151763 0.000000 4 H 2.152373 2.445493 1.101825 0.000000 5 C 1.382088 2.151798 2.421560 3.399156 0.000000 6 H 2.152664 2.475405 3.408437 4.284619 1.098944 7 C 2.421223 3.397381 1.382250 2.152197 2.828622 8 H 3.408457 4.282707 2.153416 2.477018 3.916942 9 C 3.044586 3.890553 2.711429 3.439893 2.900590 10 C 2.715316 3.440221 3.052830 3.910760 2.119050 11 H 3.320726 3.974153 2.760696 3.146140 3.568809 12 H 3.879274 4.830850 3.398409 4.154915 3.580544 13 H 2.776203 3.156921 3.353034 4.027082 2.398412 14 H 3.404563 4.166527 3.876423 4.839601 2.393617 15 H 2.168136 3.112179 2.762761 3.848536 1.100834 16 H 2.762007 3.848635 2.168397 3.112110 2.670170 6 7 8 9 10 6 H 0.000000 7 C 3.916402 0.000000 8 H 4.996322 1.098892 0.000000 9 C 3.680535 2.120420 2.578078 0.000000 10 C 2.575231 2.897543 3.680936 1.382957 0.000000 11 H 4.334681 2.407774 2.560919 1.099604 2.154763 12 H 4.390727 2.388162 2.593131 1.100246 2.155421 13 H 2.535385 3.586639 4.360636 2.155445 1.099621 14 H 2.612195 3.556841 4.366488 2.154136 1.100307 15 H 1.852596 2.674557 3.731348 2.927923 2.368225 16 H 3.726796 1.100808 1.852589 2.369127 2.906207 11 12 13 14 15 11 H 0.000000 12 H 1.858207 0.000000 13 H 2.484096 3.100110 0.000000 14 H 3.102454 2.482006 1.858125 0.000000 15 H 3.806784 3.273445 3.037202 2.309649 0.000000 16 H 3.047428 2.319467 3.799038 3.225464 2.096360 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 -1.247500 0.710861 -0.289617 2 1 0 -1.825467 1.237816 -1.065752 3 6 0 -1.264895 -0.686431 -0.282735 4 1 0 -1.865387 -1.207269 -1.045726 5 6 0 -0.369145 1.419884 0.507845 6 1 0 -0.245117 2.501744 0.359943 7 6 0 -0.397854 -1.408581 0.515611 8 1 0 -0.298926 -2.494257 0.377468 9 6 0 1.446368 -0.707512 -0.261261 10 6 0 1.467181 0.675167 -0.242940 11 1 0 1.276431 -1.242556 -1.206766 12 1 0 1.986647 -1.276508 0.510026 13 1 0 1.329533 1.240780 -1.175839 14 1 0 2.014415 1.205003 0.551090 15 1 0 -0.083052 1.055624 1.506495 16 1 0 -0.094000 -1.040708 1.507639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772740 3.8544683 2.4522170 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 142.1813912243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999059 -0.000853 0.000887 -0.043350 Ang= -4.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111667082762 A.U. after 13 cycles NFock= 12 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 -0.000306553 0.000124917 0.000100672 2 1 0.000107806 -0.000109107 0.000106052 3 6 -0.000048788 0.000252832 0.000409699 4 1 -0.000180327 0.000107349 -0.000097273 5 6 0.000152417 -0.000052143 -0.000098413 6 1 -0.000034060 0.000028597 0.000046465 7 6 0.000021424 -0.000237337 -0.000328152 8 1 0.000021386 -0.000047650 -0.000008508 9 6 0.000149373 -0.000154361 0.000100349 10 6 -0.000022522 0.000129644 -0.000017941 11 1 -0.000025693 0.000018384 0.000030242 12 1 0.000036611 -0.000061266 0.000016889 13 1 0.000145926 -0.000007744 -0.000031202 14 1 -0.000063792 -0.000007158 -0.000078762 15 1 0.000054115 0.000018284 -0.000075132 16 1 -0.000007323 -0.000003240 -0.000074986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409699 RMS 0.000127277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515051 RMS 0.000080597 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 0.00148 0.00610 0.01383 0.01737 Eigenvalues --- 0.02003 0.02591 0.02993 0.03589 0.03803 Eigenvalues --- 0.04049 0.04346 0.05160 0.05309 0.05529 Eigenvalues --- 0.05804 0.06199 0.06227 0.07075 0.07943 Eigenvalues --- 0.08350 0.09933 0.10022 0.10568 0.13293 Eigenvalues --- 0.15561 0.18967 0.28049 0.38934 0.39458 Eigenvalues --- 0.39566 0.39737 0.40214 0.40472 0.41278 Eigenvalues --- 0.41951 0.42127 0.43168 0.47745 0.53178 Eigenvalues --- 0.61107 0.84593 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D13 D42 1 0.59822 0.42224 -0.23571 -0.22835 0.21461 D10 D7 R5 D15 A12 1 0.18389 0.16785 -0.16600 -0.12856 -0.12647 RFO step: Lambda0=2.682799975D-07 Lambda=-3.22724861D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451358 RMS(Int)= 0.00010773 Iteration 2 RMS(Cart)= 0.00013456 RMS(Int)= 0.00003443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00001 0.00000 -0.00024 -0.00024 2.08199 R2 2.64074 0.00000 0.00000 -0.00011 -0.00008 2.64066 R3 2.61177 -0.00027 0.00000 0.00026 0.00027 2.61204 R4 2.08215 -0.00003 0.00000 -0.00001 -0.00001 2.08213 R5 2.61207 -0.00052 0.00000 -0.00246 -0.00244 2.60964 R6 2.07670 -0.00001 0.00000 0.00005 0.00005 2.07675 R7 4.00442 -0.00003 0.00000 -0.00618 -0.00619 3.99823 R8 2.08027 -0.00006 0.00000 -0.00009 -0.00009 2.08019 R9 2.07660 -0.00003 0.00000 0.00021 0.00021 2.07682 R10 4.00701 -0.00020 0.00000 -0.00357 -0.00358 4.00343 R11 2.08023 -0.00006 0.00000 0.00007 0.00007 2.08029 R12 2.61341 -0.00013 0.00000 0.00068 0.00065 2.61406 R13 2.07795 -0.00003 0.00000 0.00014 0.00014 2.07809 R14 2.07916 -0.00003 0.00000 0.00005 0.00005 2.07921 R15 2.07798 -0.00001 0.00000 0.00006 0.00006 2.07804 R16 2.07928 -0.00002 0.00000 -0.00010 -0.00010 2.07918 A1 2.06591 0.00000 0.00000 0.00168 0.00169 2.06760 A2 2.08799 -0.00005 0.00000 0.00069 0.00070 2.08869 A3 2.11535 0.00006 0.00000 -0.00113 -0.00117 2.11417 A4 2.06694 -0.00002 0.00000 -0.00079 -0.00078 2.06616 A5 2.11465 0.00006 0.00000 0.00053 0.00051 2.11515 A6 2.08846 -0.00005 0.00000 -0.00015 -0.00014 2.08832 A7 2.09336 0.00004 0.00000 0.00024 0.00027 2.09363 A8 1.73758 -0.00012 0.00000 -0.00262 -0.00269 1.73489 A9 2.11630 -0.00001 0.00000 -0.00053 -0.00054 2.11577 A10 1.77265 0.00004 0.00000 0.00043 0.00047 1.77313 A11 2.00260 0.00000 0.00000 0.00049 0.00049 2.00309 A12 1.55071 0.00003 0.00000 0.00184 0.00185 1.55255 A13 2.09442 0.00002 0.00000 -0.00032 -0.00031 2.09411 A14 1.73272 -0.00008 0.00000 0.00199 0.00193 1.73465 A15 2.11653 -0.00003 0.00000 -0.00113 -0.00114 2.11539 A16 1.77450 0.00000 0.00000 0.00009 0.00013 1.77463 A17 2.00270 0.00001 0.00000 -0.00005 -0.00005 2.00265 A18 1.55040 0.00007 0.00000 0.00163 0.00164 1.55204 A19 1.91643 0.00008 0.00000 0.00372 0.00355 1.91999 A20 1.59054 -0.00007 0.00000 -0.00773 -0.00766 1.58288 A21 1.57007 -0.00001 0.00000 0.00661 0.00668 1.57675 A22 2.09462 -0.00001 0.00000 0.00011 0.00012 2.09474 A23 2.09483 0.00000 0.00000 -0.00127 -0.00127 2.09355 A24 2.01200 0.00001 0.00000 -0.00001 0.00000 2.01199 A25 1.92093 -0.00006 0.00000 -0.00322 -0.00338 1.91755 A26 1.58213 0.00003 0.00000 0.00707 0.00715 1.58928 A27 1.57688 0.00001 0.00000 -0.00335 -0.00329 1.57359 A28 2.09572 -0.00003 0.00000 -0.00223 -0.00222 2.09349 A29 2.09264 0.00003 0.00000 0.00104 0.00105 2.09370 A30 2.01175 0.00001 0.00000 0.00117 0.00117 2.01291 D1 -0.01277 0.00013 0.00000 0.02064 0.02065 0.00787 D2 2.95473 0.00010 0.00000 0.01791 0.01790 2.97263 D3 -2.97506 0.00009 0.00000 0.01262 0.01264 -2.96242 D4 -0.00756 0.00006 0.00000 0.00989 0.00989 0.00234 D5 -0.00837 -0.00006 0.00000 -0.00898 -0.00899 -0.01736 D6 -1.91715 -0.00004 0.00000 -0.00785 -0.00786 -1.92501 D7 2.71681 -0.00001 0.00000 -0.00828 -0.00827 2.70855 D8 2.95169 -0.00002 0.00000 -0.00077 -0.00079 2.95090 D9 1.04291 0.00000 0.00000 0.00037 0.00034 1.04324 D10 -0.60632 0.00004 0.00000 -0.00007 -0.00007 -0.60639 D11 -2.94936 -0.00003 0.00000 -0.00214 -0.00212 -2.95148 D12 -1.04119 -0.00007 0.00000 -0.00082 -0.00078 -1.04197 D13 0.60470 -0.00004 0.00000 0.00212 0.00213 0.60683 D14 0.01603 -0.00005 0.00000 -0.00497 -0.00496 0.01107 D15 1.92420 -0.00009 0.00000 -0.00364 -0.00362 1.92058 D16 -2.71310 -0.00007 0.00000 -0.00070 -0.00072 -2.71381 D17 -0.88438 -0.00001 0.00000 -0.02570 -0.02567 -0.91004 D18 1.25411 -0.00004 0.00000 -0.02581 -0.02579 1.22832 D19 -3.01721 -0.00003 0.00000 -0.02461 -0.02460 -3.04181 D20 -3.03881 -0.00002 0.00000 -0.02517 -0.02515 -3.06397 D21 -0.90032 -0.00005 0.00000 -0.02529 -0.02528 -0.92560 D22 1.11154 -0.00004 0.00000 -0.02408 -0.02409 1.08745 D23 1.23664 -0.00002 0.00000 -0.02610 -0.02609 1.21056 D24 -2.90805 -0.00005 0.00000 -0.02622 -0.02621 -2.93427 D25 -0.89619 -0.00005 0.00000 -0.02501 -0.02502 -0.92121 D26 0.92360 -0.00004 0.00000 -0.02428 -0.02431 0.89930 D27 -1.21627 -0.00002 0.00000 -0.02195 -0.02196 -1.23823 D28 3.05485 -0.00002 0.00000 -0.02201 -0.02200 3.03284 D29 3.07807 -0.00004 0.00000 -0.02389 -0.02391 3.05416 D30 0.93820 -0.00002 0.00000 -0.02156 -0.02156 0.91664 D31 -1.07387 -0.00002 0.00000 -0.02162 -0.02161 -1.09548 D32 -1.19721 -0.00001 0.00000 -0.02358 -0.02359 -1.22081 D33 2.94610 0.00001 0.00000 -0.02124 -0.02125 2.92486 D34 0.93403 0.00000 0.00000 -0.02131 -0.02129 0.91274 D35 -0.02363 0.00007 0.00000 0.03011 0.03012 0.00649 D36 -1.82181 0.00009 0.00000 0.02450 0.02453 -1.79728 D37 1.76636 0.00006 0.00000 0.02427 0.02425 1.79062 D38 1.78154 0.00003 0.00000 0.02295 0.02293 1.80447 D39 -0.01663 0.00005 0.00000 0.01734 0.01734 0.00070 D40 -2.71164 0.00002 0.00000 0.01710 0.01706 -2.69458 D41 -1.80315 0.00003 0.00000 0.01995 0.01998 -1.78318 D42 2.68185 0.00005 0.00000 0.01434 0.01439 2.69624 D43 -0.01316 0.00002 0.00000 0.01411 0.01411 0.00095 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.047556 0.001800 NO RMS Displacement 0.014514 0.001200 NO Predicted change in Energy=-1.628328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528540 -0.537250 -0.181703 2 1 0 2.661160 -1.199147 -1.052418 3 6 0 3.307916 0.619693 -0.099745 4 1 0 4.020502 0.829889 -0.913405 5 6 0 1.475758 -0.752797 0.687636 6 1 0 0.767017 -1.571213 0.498927 7 6 0 3.055299 1.586097 0.853828 8 1 0 3.556208 2.562385 0.792500 9 6 0 1.068327 2.089161 0.318086 10 6 0 0.297320 0.943980 0.230766 11 1 0 1.425922 2.582768 -0.597213 12 1 0 0.987732 2.739590 1.201852 13 1 0 0.042879 0.527303 -0.754566 14 1 0 -0.396328 0.685216 1.044677 15 1 0 1.521368 -0.414314 1.734098 16 1 0 2.694106 1.315811 1.857991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101744 0.000000 3 C 1.397377 2.152686 0.000000 4 H 2.151838 2.446246 1.101818 0.000000 5 C 1.382230 2.152253 2.420847 3.397638 0.000000 6 H 2.152974 2.476465 3.408026 4.283122 1.098968 7 C 2.420413 3.398044 1.380961 2.150948 2.827188 8 H 3.407772 4.284152 2.152162 2.475322 3.915316 9 C 3.046317 3.902354 2.711029 3.437684 2.894700 10 C 2.709708 3.439083 3.045996 3.896694 2.115774 11 H 3.335106 4.004486 2.764605 3.147126 3.574817 12 H 3.876338 4.836915 3.401672 4.161606 3.563615 13 H 2.764047 3.150356 3.331335 3.992276 2.402445 14 H 3.399012 4.158950 3.877553 4.833570 2.387481 15 H 2.167903 3.111231 2.761142 3.847464 1.100788 16 H 2.760725 3.846632 2.166581 3.110640 2.670813 6 7 8 9 10 6 H 0.000000 7 C 3.915456 0.000000 8 H 4.995238 1.099004 0.000000 9 C 3.677204 2.118525 2.576541 0.000000 10 C 2.572688 2.899478 3.681730 1.383300 0.000000 11 H 4.346405 2.398696 2.543587 1.099680 2.155208 12 H 4.373311 2.393011 2.606922 1.100271 2.154970 13 H 2.549390 3.575283 4.344934 2.154420 1.099653 14 H 2.596669 3.572357 4.382910 2.155043 1.100253 15 H 1.852865 2.670105 3.726650 2.911653 2.367121 16 H 3.727685 1.100845 1.852684 2.369079 2.920738 11 12 13 14 15 11 H 0.000000 12 H 1.858289 0.000000 13 H 2.482439 3.100731 0.000000 14 H 3.101145 2.482091 1.858793 0.000000 15 H 3.798239 3.242709 3.044013 2.315562 0.000000 16 H 3.039984 2.317192 3.804761 3.257286 2.093800 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 -1.248053 0.711085 -0.285423 2 1 0 -1.836505 1.242900 -1.050104 3 6 0 -1.261748 -0.686223 -0.287086 4 1 0 -1.854934 -1.203264 -1.058320 5 6 0 -0.367194 1.416189 0.512998 6 1 0 -0.244999 2.499174 0.371783 7 6 0 -0.398085 -1.410829 0.510465 8 1 0 -0.297637 -2.495784 0.366965 9 6 0 1.448962 -0.704858 -0.249909 10 6 0 1.461280 0.678380 -0.254348 11 1 0 1.289082 -1.256641 -1.187603 12 1 0 1.989834 -1.256517 0.533497 13 1 0 1.310418 1.225692 -1.196116 14 1 0 2.012627 1.225455 0.524934 15 1 0 -0.076276 1.045078 1.507673 16 1 0 -0.102585 -1.048557 1.507108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795109 3.8612021 2.4554988 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 142.2195197190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000155 -0.000730 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657154173 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622561 0.000071315 0.000149083 2 1 -0.000150271 0.000152906 -0.000133872 3 6 0.000062378 -0.001348075 -0.001172755 4 1 0.000075074 -0.000026900 -0.000037298 5 6 -0.000532557 0.000275950 -0.000133263 6 1 0.000056139 -0.000042136 0.000076348 7 6 -0.000667906 0.001178307 0.001022729 8 1 -0.000068146 -0.000000082 0.000041796 9 6 0.000628409 0.000200134 0.000098045 10 6 0.000314489 -0.000549309 0.000130145 11 1 -0.000166753 0.000038383 -0.000033407 12 1 0.000041324 -0.000019664 -0.000032441 13 1 -0.000091690 -0.000021067 0.000023177 14 1 -0.000136103 0.000076843 -0.000073588 15 1 0.000020781 -0.000061624 0.000038620 16 1 -0.000007727 0.000075020 0.000036681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348075 RMS 0.000405840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595314 RMS 0.000194528 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06890 0.00132 0.00888 0.01227 0.01728 Eigenvalues --- 0.01974 0.02538 0.03063 0.03612 0.03831 Eigenvalues --- 0.04076 0.04300 0.05116 0.05333 0.05531 Eigenvalues --- 0.05806 0.06199 0.06274 0.07078 0.07926 Eigenvalues --- 0.08345 0.09940 0.10026 0.10564 0.13283 Eigenvalues --- 0.15573 0.18972 0.28005 0.38934 0.39461 Eigenvalues --- 0.39566 0.39738 0.40207 0.40472 0.41319 Eigenvalues --- 0.41947 0.42122 0.43170 0.47911 0.53118 Eigenvalues --- 0.61113 0.84554 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D42 1 0.59339 0.44977 -0.22983 -0.22407 0.20853 D10 D7 R5 A26 A12 1 0.18547 0.17766 -0.16087 -0.12279 -0.12263 RFO step: Lambda0=7.805655738D-06 Lambda=-1.37087647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256800 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08199 0.00000 0.00000 0.00017 0.00017 2.08217 R2 2.64066 -0.00031 0.00000 0.00027 0.00027 2.64093 R3 2.61204 0.00029 0.00000 -0.00099 -0.00099 2.61104 R4 2.08213 0.00007 0.00000 0.00005 0.00005 2.08218 R5 2.60964 0.00160 0.00000 0.00232 0.00232 2.61196 R6 2.07675 -0.00002 0.00000 -0.00017 -0.00017 2.07658 R7 3.99823 -0.00025 0.00000 0.00719 0.00719 4.00542 R8 2.08019 0.00002 0.00000 -0.00008 -0.00008 2.08011 R9 2.07682 -0.00003 0.00000 -0.00023 -0.00023 2.07659 R10 4.00343 -0.00042 0.00000 0.00204 0.00204 4.00547 R11 2.08029 0.00002 0.00000 -0.00015 -0.00015 2.08014 R12 2.61406 0.00033 0.00000 -0.00095 -0.00095 2.61310 R13 2.07809 -0.00001 0.00000 -0.00006 -0.00006 2.07803 R14 2.07921 -0.00004 0.00000 -0.00009 -0.00009 2.07912 R15 2.07804 0.00001 0.00000 -0.00010 -0.00010 2.07794 R16 2.07918 0.00001 0.00000 0.00001 0.00001 2.07919 A1 2.06760 -0.00007 0.00000 -0.00140 -0.00141 2.06619 A2 2.08869 -0.00002 0.00000 -0.00051 -0.00052 2.08818 A3 2.11417 0.00007 0.00000 0.00079 0.00079 2.11496 A4 2.06616 0.00002 0.00000 0.00014 0.00014 2.06629 A5 2.11515 -0.00009 0.00000 -0.00016 -0.00016 2.11500 A6 2.08832 0.00006 0.00000 0.00002 0.00002 2.08834 A7 2.09363 -0.00002 0.00000 0.00109 0.00109 2.09472 A8 1.73489 0.00001 0.00000 -0.00132 -0.00132 1.73357 A9 2.11577 0.00001 0.00000 0.00037 0.00037 2.11613 A10 1.77313 0.00006 0.00000 0.00090 0.00090 1.77403 A11 2.00309 -0.00003 0.00000 -0.00055 -0.00055 2.00254 A12 1.55255 0.00002 0.00000 -0.00196 -0.00196 1.55059 A13 2.09411 0.00005 0.00000 -0.00002 -0.00002 2.09409 A14 1.73465 -0.00011 0.00000 -0.00012 -0.00012 1.73453 A15 2.11539 0.00003 0.00000 0.00096 0.00096 2.11635 A16 1.77463 0.00001 0.00000 -0.00085 -0.00085 1.77378 A17 2.00265 -0.00005 0.00000 0.00005 0.00005 2.00270 A18 1.55204 0.00003 0.00000 -0.00151 -0.00151 1.55053 A19 1.91999 -0.00001 0.00000 -0.00099 -0.00099 1.91899 A20 1.58288 0.00015 0.00000 0.00231 0.00231 1.58519 A21 1.57675 -0.00008 0.00000 -0.00237 -0.00237 1.57438 A22 2.09474 -0.00008 0.00000 0.00011 0.00011 2.09486 A23 2.09355 0.00005 0.00000 0.00057 0.00057 2.09412 A24 2.01199 0.00000 0.00000 -0.00024 -0.00024 2.01176 A25 1.91755 0.00015 0.00000 0.00105 0.00105 1.91860 A26 1.58928 -0.00010 0.00000 -0.00311 -0.00311 1.58617 A27 1.57359 0.00005 0.00000 -0.00049 -0.00049 1.57310 A28 2.09349 0.00004 0.00000 0.00154 0.00154 2.09503 A29 2.09370 -0.00005 0.00000 0.00056 0.00056 2.09425 A30 2.01291 -0.00004 0.00000 -0.00117 -0.00117 2.01174 D1 0.00787 -0.00012 0.00000 -0.01006 -0.01006 -0.00219 D2 2.97263 -0.00016 0.00000 -0.01005 -0.01004 2.96259 D3 -2.96242 0.00000 0.00000 -0.00255 -0.00255 -2.96497 D4 0.00234 -0.00004 0.00000 -0.00253 -0.00253 -0.00020 D5 -0.01736 0.00012 0.00000 0.00875 0.00875 -0.00861 D6 -1.92501 0.00005 0.00000 0.00812 0.00813 -1.91688 D7 2.70855 0.00001 0.00000 0.01120 0.01120 2.71974 D8 2.95090 -0.00001 0.00000 0.00106 0.00106 2.95196 D9 1.04324 -0.00008 0.00000 0.00044 0.00044 1.04368 D10 -0.60639 -0.00011 0.00000 0.00351 0.00351 -0.60288 D11 -2.95148 0.00006 0.00000 0.00081 0.00081 -2.95067 D12 -1.04197 0.00002 0.00000 -0.00032 -0.00032 -1.04229 D13 0.60683 -0.00001 0.00000 -0.00198 -0.00198 0.60484 D14 0.01107 0.00002 0.00000 0.00083 0.00083 0.01190 D15 1.92058 -0.00002 0.00000 -0.00029 -0.00029 1.92029 D16 -2.71381 -0.00005 0.00000 -0.00195 -0.00195 -2.71577 D17 -0.91004 -0.00003 0.00000 0.00237 0.00237 -0.90767 D18 1.22832 0.00001 0.00000 0.00294 0.00294 1.23126 D19 -3.04181 -0.00003 0.00000 0.00173 0.00173 -3.04008 D20 -3.06397 -0.00003 0.00000 0.00136 0.00136 -3.06261 D21 -0.92560 0.00000 0.00000 0.00193 0.00193 -0.92367 D22 1.08745 -0.00003 0.00000 0.00072 0.00072 1.08817 D23 1.21056 -0.00002 0.00000 0.00228 0.00228 1.21284 D24 -2.93427 0.00002 0.00000 0.00285 0.00285 -2.93141 D25 -0.92121 -0.00001 0.00000 0.00164 0.00164 -0.91957 D26 0.89930 -0.00002 0.00000 0.00247 0.00247 0.90176 D27 -1.23823 0.00000 0.00000 0.00158 0.00158 -1.23665 D28 3.03284 -0.00001 0.00000 0.00182 0.00183 3.03467 D29 3.05416 0.00000 0.00000 0.00212 0.00212 3.05628 D30 0.91664 0.00002 0.00000 0.00123 0.00123 0.91787 D31 -1.09548 0.00002 0.00000 0.00148 0.00148 -1.09400 D32 -1.22081 -0.00005 0.00000 0.00178 0.00177 -1.21903 D33 2.92486 -0.00002 0.00000 0.00089 0.00088 2.92574 D34 0.91274 -0.00003 0.00000 0.00113 0.00113 0.91388 D35 0.00649 -0.00014 0.00000 -0.00323 -0.00323 0.00325 D36 -1.79728 -0.00013 0.00000 -0.00080 -0.00080 -1.79808 D37 1.79062 0.00000 0.00000 -0.00287 -0.00287 1.78775 D38 1.80447 0.00001 0.00000 -0.00094 -0.00094 1.80353 D39 0.00070 0.00001 0.00000 0.00149 0.00149 0.00220 D40 -2.69458 0.00015 0.00000 -0.00057 -0.00057 -2.69515 D41 -1.78318 -0.00006 0.00000 0.00013 0.00013 -1.78304 D42 2.69624 -0.00005 0.00000 0.00257 0.00257 2.69880 D43 0.00095 0.00008 0.00000 0.00050 0.00050 0.00145 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.009190 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-2.950772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529080 -0.538083 -0.181408 2 1 0 2.656695 -1.194285 -1.057281 3 6 0 3.308869 0.618700 -0.098715 4 1 0 4.022547 0.828627 -0.911519 5 6 0 1.477255 -0.755357 0.687824 6 1 0 0.768661 -1.573900 0.499642 7 6 0 3.055114 1.586085 0.855338 8 1 0 3.555743 2.562389 0.794134 9 6 0 1.068167 2.090205 0.316239 10 6 0 0.297428 0.945278 0.231249 11 1 0 1.424830 2.582705 -0.599983 12 1 0 0.989615 2.741613 1.199410 13 1 0 0.042329 0.525273 -0.752437 14 1 0 -0.395141 0.686747 1.046158 15 1 0 1.521674 -0.415955 1.733997 16 1 0 2.690861 1.317128 1.858662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397518 2.151998 0.000000 4 H 2.152069 2.445194 1.101842 0.000000 5 C 1.381705 2.151540 2.421051 3.397855 0.000000 6 H 2.153096 2.476447 3.408546 4.283841 1.098877 7 C 2.421496 3.398132 1.382187 2.152081 2.828436 8 H 3.408613 4.283529 2.153149 2.476507 3.916485 9 C 3.047919 3.898442 2.712610 3.439088 2.898733 10 C 2.711257 3.435721 3.047016 3.898209 2.119579 11 H 3.336748 3.999032 2.767343 3.149917 3.578247 12 H 3.877244 4.833540 3.401592 4.161036 3.567677 13 H 2.764187 3.143997 3.332621 3.994930 2.402786 14 H 3.399734 4.156493 3.877506 4.834108 2.390384 15 H 2.167616 3.112122 2.761052 3.847350 1.100747 16 H 2.762222 3.848518 2.168193 3.112222 2.671871 6 7 8 9 10 6 H 0.000000 7 C 3.916618 0.000000 8 H 4.996343 1.098883 0.000000 9 C 3.680898 2.119604 2.576698 0.000000 10 C 2.576888 2.899130 3.680829 1.382794 0.000000 11 H 4.349379 2.401881 2.546520 1.099648 2.154797 12 H 4.377460 2.391635 2.604109 1.100225 2.154827 13 H 2.549860 3.575911 4.345780 2.154861 1.099599 14 H 2.600700 3.570642 4.380757 2.154936 1.100258 15 H 1.852431 2.670514 3.727105 2.914883 2.368541 16 H 3.728248 1.100763 1.852543 2.368512 2.918093 11 12 13 14 15 11 H 0.000000 12 H 1.858085 0.000000 13 H 2.483461 3.101488 0.000000 14 H 3.101085 2.482642 1.858063 0.000000 15 H 3.801158 3.246399 3.042487 2.315871 0.000000 16 H 3.041292 2.314737 3.802578 3.252838 2.094306 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 -1.255844 0.698122 -0.286192 2 1 0 -1.842835 1.221970 -1.057596 3 6 0 -1.255020 -0.699396 -0.286933 4 1 0 -1.843050 -1.223223 -1.057570 5 6 0 -0.384854 1.413524 0.512985 6 1 0 -0.274184 2.497724 0.372291 7 6 0 -0.382745 -1.414911 0.511575 8 1 0 -0.270416 -2.498616 0.368363 9 6 0 1.457337 -0.690123 -0.250988 10 6 0 1.455207 0.692668 -0.253274 11 1 0 1.304042 -1.242175 -1.189586 12 1 0 2.002236 -1.237842 0.532328 13 1 0 1.298177 1.241277 -1.193214 14 1 0 1.999524 1.244793 0.527395 15 1 0 -0.089287 1.045545 1.507408 16 1 0 -0.088697 -1.048760 1.507139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766065 3.8570912 2.4536735 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 142.1951038922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000088 0.000223 -0.005309 Ang= 0.61 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) = 0.111655227412 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.000065821 0.000090903 -0.000093756 2 1 0.000062861 -0.000059986 0.000034666 3 6 -0.000071569 0.000341938 0.000313460 4 1 -0.000024385 0.000029804 0.000013222 5 6 -0.000011517 -0.000102427 0.000083135 6 1 -0.000004951 0.000010004 -0.000025108 7 6 0.000178782 -0.000323038 -0.000286885 8 1 -0.000000910 -0.000004337 0.000008161 9 6 -0.000060817 0.000041628 -0.000067672 10 6 -0.000083403 0.000046468 0.000042386 11 1 0.000019937 -0.000037255 -0.000000499 12 1 0.000016878 -0.000006367 0.000005092 13 1 0.000017810 0.000012091 -0.000023644 14 1 0.000019125 -0.000000638 -0.000001103 15 1 0.000010939 -0.000024157 0.000030098 16 1 -0.000002962 -0.000014632 -0.000031554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341938 RMS 0.000103719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461688 RMS 0.000054616 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07464 0.00130 0.01111 0.01265 0.01733 Eigenvalues --- 0.02051 0.02582 0.03008 0.03589 0.03810 Eigenvalues --- 0.04069 0.04303 0.05104 0.05339 0.05530 Eigenvalues --- 0.05810 0.06192 0.06282 0.07087 0.07970 Eigenvalues --- 0.08345 0.09938 0.10021 0.10563 0.13261 Eigenvalues --- 0.15598 0.18974 0.27989 0.38939 0.39469 Eigenvalues --- 0.39570 0.39741 0.40236 0.40518 0.41395 Eigenvalues --- 0.41977 0.42126 0.43167 0.48449 0.53395 Eigenvalues --- 0.61115 0.84575 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D42 1 0.60052 0.44634 -0.22752 -0.21882 0.19933 D7 D10 R5 D40 R12 1 0.19780 0.18599 -0.16840 -0.12033 -0.11939 RFO step: Lambda0=3.000660266D-07 Lambda=-1.63508760D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225797 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00002 0.00000 0.00000 0.00000 2.08217 R2 2.64093 0.00005 0.00000 -0.00013 -0.00012 2.64080 R3 2.61104 0.00005 0.00000 0.00049 0.00049 2.61153 R4 2.08218 -0.00002 0.00000 -0.00002 -0.00002 2.08216 R5 2.61196 -0.00046 0.00000 -0.00079 -0.00079 2.61116 R6 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R7 4.00542 0.00006 0.00000 -0.00120 -0.00120 4.00422 R8 2.08011 0.00002 0.00000 0.00004 0.00004 2.08015 R9 2.07659 0.00000 0.00000 0.00005 0.00005 2.07664 R10 4.00547 0.00005 0.00000 -0.00134 -0.00134 4.00413 R11 2.08014 -0.00002 0.00000 0.00005 0.00005 2.08019 R12 2.61310 0.00000 0.00000 0.00037 0.00037 2.61347 R13 2.07803 -0.00001 0.00000 0.00000 0.00000 2.07804 R14 2.07912 0.00000 0.00000 0.00003 0.00003 2.07915 R15 2.07794 0.00001 0.00000 0.00005 0.00005 2.07799 R16 2.07919 -0.00001 0.00000 -0.00006 -0.00006 2.07912 A1 2.06619 0.00000 0.00000 0.00030 0.00030 2.06649 A2 2.08818 0.00000 0.00000 0.00008 0.00008 2.08826 A3 2.11496 0.00000 0.00000 -0.00001 -0.00001 2.11495 A4 2.06629 0.00000 0.00000 0.00014 0.00014 2.06643 A5 2.11500 0.00006 0.00000 0.00000 0.00000 2.11500 A6 2.08834 -0.00005 0.00000 -0.00013 -0.00013 2.08821 A7 2.09472 0.00002 0.00000 -0.00052 -0.00052 2.09421 A8 1.73357 -0.00007 0.00000 0.00069 0.00069 1.73426 A9 2.11613 -0.00002 0.00000 -0.00012 -0.00012 2.11601 A10 1.77403 0.00001 0.00000 -0.00044 -0.00044 1.77359 A11 2.00254 0.00000 0.00000 0.00030 0.00030 2.00284 A12 1.55059 0.00005 0.00000 0.00062 0.00062 1.55122 A13 2.09409 -0.00001 0.00000 0.00020 0.00020 2.09429 A14 1.73453 0.00000 0.00000 -0.00050 -0.00050 1.73403 A15 2.11635 0.00000 0.00000 -0.00042 -0.00042 2.11593 A16 1.77378 0.00000 0.00000 0.00029 0.00029 1.77408 A17 2.00270 0.00001 0.00000 -0.00002 -0.00002 2.00268 A18 1.55053 0.00000 0.00000 0.00084 0.00084 1.55137 A19 1.91899 0.00002 0.00000 -0.00012 -0.00012 1.91887 A20 1.58519 -0.00004 0.00000 0.00081 0.00081 1.58600 A21 1.57438 0.00000 0.00000 -0.00023 -0.00023 1.57415 A22 2.09486 0.00001 0.00000 -0.00034 -0.00034 2.09452 A23 2.09412 -0.00001 0.00000 -0.00001 -0.00001 2.09411 A24 2.01176 0.00001 0.00000 0.00017 0.00017 2.01193 A25 1.91860 -0.00003 0.00000 0.00018 0.00018 1.91877 A26 1.58617 0.00004 0.00000 -0.00037 -0.00037 1.58580 A27 1.57310 -0.00001 0.00000 0.00088 0.00088 1.57398 A28 2.09503 -0.00004 0.00000 -0.00047 -0.00047 2.09456 A29 2.09425 0.00003 0.00000 -0.00023 -0.00023 2.09403 A30 2.01174 0.00001 0.00000 0.00044 0.00044 2.01219 D1 -0.00219 0.00004 0.00000 0.00190 0.00190 -0.00029 D2 2.96259 0.00004 0.00000 0.00193 0.00193 2.96452 D3 -2.96497 -0.00001 0.00000 -0.00047 -0.00047 -2.96544 D4 -0.00020 0.00000 0.00000 -0.00044 -0.00044 -0.00063 D5 -0.00861 -0.00004 0.00000 -0.00328 -0.00328 -0.01189 D6 -1.91688 -0.00002 0.00000 -0.00302 -0.00302 -1.91990 D7 2.71974 -0.00003 0.00000 -0.00417 -0.00416 2.71558 D8 2.95196 0.00000 0.00000 -0.00086 -0.00086 2.95110 D9 1.04368 0.00002 0.00000 -0.00060 -0.00060 1.04308 D10 -0.60288 0.00001 0.00000 -0.00175 -0.00175 -0.60462 D11 -2.95067 -0.00001 0.00000 -0.00049 -0.00049 -2.95116 D12 -1.04229 -0.00002 0.00000 -0.00040 -0.00040 -1.04268 D13 0.60484 -0.00001 0.00000 0.00020 0.00020 0.60505 D14 0.01190 0.00000 0.00000 -0.00043 -0.00043 0.01147 D15 1.92029 -0.00001 0.00000 -0.00034 -0.00034 1.91995 D16 -2.71577 0.00000 0.00000 0.00026 0.00026 -2.71551 D17 -0.90767 0.00004 0.00000 0.00418 0.00418 -0.90349 D18 1.23126 0.00001 0.00000 0.00355 0.00355 1.23481 D19 -3.04008 0.00002 0.00000 0.00401 0.00401 -3.03608 D20 -3.06261 0.00004 0.00000 0.00463 0.00463 -3.05797 D21 -0.92367 0.00000 0.00000 0.00401 0.00401 -0.91967 D22 1.08817 0.00001 0.00000 0.00446 0.00446 1.09263 D23 1.21284 0.00003 0.00000 0.00422 0.00422 1.21706 D24 -2.93141 -0.00001 0.00000 0.00360 0.00360 -2.92782 D25 -0.91957 0.00001 0.00000 0.00405 0.00405 -0.91552 D26 0.90176 0.00002 0.00000 0.00406 0.00406 0.90582 D27 -1.23665 0.00002 0.00000 0.00410 0.00410 -1.23255 D28 3.03467 0.00001 0.00000 0.00392 0.00392 3.03859 D29 3.05628 0.00001 0.00000 0.00419 0.00419 3.06047 D30 0.91787 0.00001 0.00000 0.00423 0.00423 0.92210 D31 -1.09400 0.00000 0.00000 0.00406 0.00406 -1.08994 D32 -1.21903 0.00001 0.00000 0.00437 0.00437 -1.21466 D33 2.92574 0.00002 0.00000 0.00441 0.00441 2.93016 D34 0.91388 0.00001 0.00000 0.00424 0.00424 0.91811 D35 0.00325 0.00003 0.00000 -0.00465 -0.00465 -0.00139 D36 -1.79808 0.00003 0.00000 -0.00406 -0.00406 -1.80215 D37 1.78775 0.00002 0.00000 -0.00353 -0.00353 1.78422 D38 1.80353 0.00000 0.00000 -0.00388 -0.00388 1.79966 D39 0.00220 0.00000 0.00000 -0.00329 -0.00329 -0.00110 D40 -2.69515 -0.00002 0.00000 -0.00276 -0.00277 -2.69792 D41 -1.78304 0.00002 0.00000 -0.00427 -0.00427 -1.78731 D42 2.69880 0.00002 0.00000 -0.00369 -0.00369 2.69512 D43 0.00145 0.00000 0.00000 -0.00316 -0.00316 -0.00170 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007862 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-6.675751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529214 -0.537242 -0.182166 2 1 0 2.658580 -1.194044 -1.057332 3 6 0 3.308841 0.619478 -0.098193 4 1 0 4.023137 0.830070 -0.910268 5 6 0 1.476914 -0.755393 0.686682 6 1 0 0.768251 -1.573470 0.496635 7 6 0 3.054432 1.585951 0.856001 8 1 0 3.555306 2.562245 0.796207 9 6 0 1.068827 2.089994 0.314692 10 6 0 0.297071 0.945263 0.233195 11 1 0 1.425449 2.579323 -0.603245 12 1 0 0.990743 2.744199 1.195854 13 1 0 0.039035 0.524751 -0.749535 14 1 0 -0.393472 0.688453 1.050318 15 1 0 1.521733 -0.418281 1.733602 16 1 0 2.689663 1.315873 1.858866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397452 2.152126 0.000000 4 H 2.152088 2.445543 1.101832 0.000000 5 C 1.381963 2.151821 2.421209 3.398116 0.000000 6 H 2.153028 2.476312 3.408436 4.283767 1.098896 7 C 2.421073 3.397928 1.381767 2.151617 2.828272 8 H 3.408358 4.283624 2.152915 2.476158 3.916431 9 C 3.046633 3.898035 2.711191 3.437425 2.898472 10 C 2.711607 3.437851 3.047410 3.899275 2.118941 11 H 3.332954 3.995636 2.764640 3.146766 3.575876 12 H 3.877331 4.834076 3.400379 4.158733 3.569700 13 H 2.765995 3.148176 3.335393 3.999015 2.401871 14 H 3.400506 4.159448 3.876978 4.834293 2.390662 15 H 2.167796 3.111839 2.761553 3.847786 1.100770 16 H 2.761448 3.847708 2.167585 3.111633 2.671127 6 7 8 9 10 6 H 0.000000 7 C 3.916339 0.000000 8 H 4.996155 1.098909 0.000000 9 C 3.680275 2.118892 2.576326 0.000000 10 C 2.575933 2.898518 3.680721 1.382988 0.000000 11 H 4.345957 2.402035 2.548538 1.099650 2.154767 12 H 4.379575 2.390785 2.601886 1.100239 2.155009 13 H 2.547004 3.577221 4.347972 2.154771 1.099623 14 H 2.602396 3.568095 4.378186 2.154943 1.100224 15 H 1.852643 2.671385 3.727958 2.917169 2.368602 16 H 3.727707 1.100789 1.852572 2.368723 2.916274 11 12 13 14 15 11 H 0.000000 12 H 1.858201 0.000000 13 H 2.482904 3.101005 0.000000 14 H 3.101312 2.482604 1.858314 0.000000 15 H 3.802073 3.251524 3.041985 2.315113 0.000000 16 H 3.042455 2.316470 3.802033 3.248558 2.094527 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 -1.254089 0.700484 -0.286785 2 1 0 -1.841618 1.225215 -1.057178 3 6 0 -1.256348 -0.696966 -0.286252 4 1 0 -1.845809 -1.220324 -1.056101 5 6 0 -0.381389 1.414810 0.511936 6 1 0 -0.268085 2.498503 0.369305 7 6 0 -0.385605 -1.413459 0.512324 8 1 0 -0.275917 -2.497646 0.370519 9 6 0 1.454632 -0.693658 -0.252607 10 6 0 1.457266 0.689327 -0.251565 11 1 0 1.297922 -1.242597 -1.192468 12 1 0 1.999194 -1.245137 0.528322 13 1 0 1.303688 1.240300 -1.190721 14 1 0 2.002608 1.237463 0.531149 15 1 0 -0.088022 1.047761 1.507380 16 1 0 -0.090764 -1.046764 1.507482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770734 3.8584022 2.4541652 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 142.2011572293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000067 -0.000044 0.001176 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654701512 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 0.000053589 0.000031555 0.000032228 2 1 -0.000007511 0.000008668 -0.000001678 3 6 -0.000008763 -0.000211106 -0.000172082 4 1 -0.000004563 0.000001439 -0.000018300 5 6 -0.000061929 0.000073685 -0.000054610 6 1 0.000008729 -0.000006094 0.000020953 7 6 -0.000105569 0.000173450 0.000154633 8 1 -0.000010687 -0.000002168 0.000008149 9 6 0.000113258 0.000034980 0.000019959 10 6 0.000079339 -0.000118523 0.000035862 11 1 -0.000026550 0.000006211 -0.000001689 12 1 0.000013886 -0.000011326 -0.000001904 13 1 -0.000006822 0.000000209 -0.000003897 14 1 -0.000034452 0.000015740 -0.000022341 15 1 0.000001437 -0.000016579 0.000001533 16 1 -0.000003393 0.000019860 0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211106 RMS 0.000064164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233873 RMS 0.000030749 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07429 0.00170 0.01138 0.01271 0.01722 Eigenvalues --- 0.02051 0.02558 0.02959 0.03579 0.03805 Eigenvalues --- 0.04068 0.04281 0.05095 0.05343 0.05529 Eigenvalues --- 0.05813 0.06191 0.06263 0.07087 0.07954 Eigenvalues --- 0.08342 0.09941 0.10025 0.10564 0.13251 Eigenvalues --- 0.15575 0.18977 0.27964 0.38939 0.39470 Eigenvalues --- 0.39570 0.39741 0.40244 0.40538 0.41424 Eigenvalues --- 0.41991 0.42123 0.43164 0.48687 0.53540 Eigenvalues --- 0.61116 0.84597 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D42 1 -0.59436 -0.45837 0.23208 0.22106 -0.20248 D7 D10 R5 R12 D40 1 -0.19836 -0.18631 0.16630 0.11983 0.11653 RFO step: Lambda0=2.335989057D-07 Lambda=-3.14111709D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069271 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08217 R2 2.64080 -0.00006 0.00000 0.00006 0.00006 2.64086 R3 2.61153 0.00000 0.00000 -0.00016 -0.00016 2.61137 R4 2.08216 0.00001 0.00000 0.00001 0.00001 2.08218 R5 2.61116 0.00023 0.00000 0.00017 0.00017 2.61134 R6 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R7 4.00422 -0.00007 0.00000 0.00051 0.00051 4.00473 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07664 -0.00001 0.00000 -0.00003 -0.00003 2.07660 R10 4.00413 -0.00009 0.00000 0.00062 0.00062 4.00475 R11 2.08019 0.00000 0.00000 -0.00003 -0.00003 2.08016 R12 2.61347 0.00005 0.00000 -0.00013 -0.00013 2.61334 R13 2.07804 0.00000 0.00000 -0.00002 -0.00002 2.07802 R14 2.07915 -0.00001 0.00000 -0.00003 -0.00003 2.07912 R15 2.07799 0.00001 0.00000 0.00001 0.00001 2.07800 R16 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 A1 2.06649 -0.00001 0.00000 -0.00010 -0.00010 2.06639 A2 2.08826 -0.00001 0.00000 -0.00002 -0.00002 2.08823 A3 2.11495 0.00002 0.00000 0.00006 0.00006 2.11501 A4 2.06643 0.00000 0.00000 -0.00007 -0.00007 2.06635 A5 2.11500 -0.00001 0.00000 0.00004 0.00004 2.11504 A6 2.08821 0.00001 0.00000 0.00001 0.00001 2.08822 A7 2.09421 0.00000 0.00000 0.00016 0.00016 2.09437 A8 1.73426 -0.00001 0.00000 -0.00031 -0.00031 1.73395 A9 2.11601 0.00001 0.00000 0.00009 0.00009 2.11611 A10 1.77359 0.00002 0.00000 0.00025 0.00025 1.77384 A11 2.00284 -0.00001 0.00000 -0.00015 -0.00015 2.00269 A12 1.55122 0.00001 0.00000 -0.00020 -0.00020 1.55102 A13 2.09429 0.00002 0.00000 0.00003 0.00003 2.09432 A14 1.73403 -0.00004 0.00000 -0.00007 -0.00007 1.73395 A15 2.11593 0.00000 0.00000 0.00014 0.00014 2.11607 A16 1.77408 0.00000 0.00000 -0.00009 -0.00009 1.77398 A17 2.00268 -0.00001 0.00000 0.00001 0.00001 2.00269 A18 1.55137 0.00001 0.00000 -0.00027 -0.00027 1.55110 A19 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A20 1.58600 0.00002 0.00000 -0.00025 -0.00025 1.58575 A21 1.57415 -0.00002 0.00000 -0.00010 -0.00010 1.57404 A22 2.09452 -0.00002 0.00000 0.00006 0.00006 2.09458 A23 2.09411 0.00001 0.00000 0.00008 0.00008 2.09419 A24 2.01193 0.00000 0.00000 0.00001 0.00001 2.01194 A25 1.91877 0.00002 0.00000 0.00002 0.00002 1.91879 A26 1.58580 -0.00001 0.00000 0.00000 0.00000 1.58580 A27 1.57398 0.00001 0.00000 -0.00015 -0.00015 1.57383 A28 2.09456 0.00000 0.00000 0.00007 0.00007 2.09463 A29 2.09403 -0.00001 0.00000 0.00013 0.00013 2.09416 A30 2.01219 -0.00001 0.00000 -0.00016 -0.00016 2.01203 D1 -0.00029 0.00000 0.00000 0.00024 0.00024 -0.00004 D2 2.96452 -0.00001 0.00000 0.00009 0.00009 2.96460 D3 -2.96544 0.00001 0.00000 0.00065 0.00065 -2.96479 D4 -0.00063 0.00000 0.00000 0.00049 0.00049 -0.00014 D5 -0.01189 0.00001 0.00000 0.00059 0.00059 -0.01130 D6 -1.91990 0.00000 0.00000 0.00044 0.00044 -1.91947 D7 2.71558 0.00000 0.00000 0.00085 0.00085 2.71643 D8 2.95110 0.00000 0.00000 0.00017 0.00017 2.95127 D9 1.04308 -0.00001 0.00000 0.00002 0.00002 1.04310 D10 -0.60462 -0.00002 0.00000 0.00043 0.00043 -0.60419 D11 -2.95116 0.00001 0.00000 -0.00007 -0.00007 -2.95123 D12 -1.04268 -0.00001 0.00000 -0.00022 -0.00022 -1.04290 D13 0.60505 -0.00001 0.00000 -0.00056 -0.00056 0.60449 D14 0.01147 0.00000 0.00000 -0.00024 -0.00024 0.01123 D15 1.91995 -0.00001 0.00000 -0.00039 -0.00039 1.91956 D16 -2.71551 -0.00002 0.00000 -0.00073 -0.00073 -2.71623 D17 -0.90349 -0.00001 0.00000 -0.00119 -0.00119 -0.90468 D18 1.23481 -0.00001 0.00000 -0.00111 -0.00111 1.23370 D19 -3.03608 -0.00001 0.00000 -0.00127 -0.00127 -3.03735 D20 -3.05797 -0.00001 0.00000 -0.00133 -0.00133 -3.05931 D21 -0.91967 -0.00001 0.00000 -0.00125 -0.00125 -0.92092 D22 1.09263 -0.00001 0.00000 -0.00142 -0.00142 1.09121 D23 1.21706 0.00000 0.00000 -0.00115 -0.00115 1.21591 D24 -2.92782 0.00000 0.00000 -0.00107 -0.00107 -2.92889 D25 -0.91552 0.00000 0.00000 -0.00124 -0.00124 -0.91676 D26 0.90582 -0.00001 0.00000 -0.00108 -0.00108 0.90474 D27 -1.23255 0.00000 0.00000 -0.00104 -0.00104 -1.23359 D28 3.03859 0.00000 0.00000 -0.00104 -0.00104 3.03755 D29 3.06047 -0.00001 0.00000 -0.00111 -0.00111 3.05936 D30 0.92210 0.00000 0.00000 -0.00107 -0.00107 0.92103 D31 -1.08994 0.00000 0.00000 -0.00107 -0.00107 -1.09102 D32 -1.21466 -0.00001 0.00000 -0.00117 -0.00117 -1.21583 D33 2.93016 -0.00001 0.00000 -0.00113 -0.00113 2.92903 D34 0.91811 -0.00001 0.00000 -0.00113 -0.00113 0.91698 D35 -0.00139 -0.00002 0.00000 0.00134 0.00134 -0.00005 D36 -1.80215 -0.00002 0.00000 0.00129 0.00129 -1.80086 D37 1.78422 0.00001 0.00000 0.00123 0.00123 1.78544 D38 1.79966 0.00000 0.00000 0.00105 0.00105 1.80071 D39 -0.00110 0.00000 0.00000 0.00100 0.00100 -0.00010 D40 -2.69792 0.00003 0.00000 0.00094 0.00094 -2.69698 D41 -1.78731 -0.00001 0.00000 0.00143 0.00143 -1.78588 D42 2.69512 -0.00001 0.00000 0.00138 0.00138 2.69650 D43 -0.00170 0.00002 0.00000 0.00132 0.00132 -0.00038 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-4.025674D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529137 -0.537474 -0.181899 2 1 0 2.658249 -1.194303 -1.057085 3 6 0 3.308710 0.619354 -0.098413 4 1 0 4.022438 0.829969 -0.910992 5 6 0 1.477000 -0.755459 0.687055 6 1 0 0.768417 -1.573725 0.497555 7 6 0 3.054727 1.585964 0.855889 8 1 0 3.555524 2.562260 0.795793 9 6 0 1.068651 2.090108 0.315118 10 6 0 0.297213 0.945318 0.232615 11 1 0 1.425335 2.580270 -0.602339 12 1 0 0.990597 2.743469 1.196889 13 1 0 0.040185 0.524917 -0.750433 14 1 0 -0.394097 0.688062 1.048956 15 1 0 1.521615 -0.417707 1.733774 16 1 0 2.690025 1.316147 1.858830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397482 2.152093 0.000000 4 H 2.152074 2.445410 1.101840 0.000000 5 C 1.381879 2.151733 2.421205 3.398027 0.000000 6 H 2.153047 2.476355 3.408499 4.283737 1.098890 7 C 2.421206 3.398022 1.381859 2.151711 2.828426 8 H 3.408475 4.283693 2.152999 2.476279 3.916548 9 C 3.047004 3.898349 2.711455 3.437463 2.898679 10 C 2.711454 3.437412 3.047121 3.898518 2.119212 11 H 3.333989 3.996783 2.765182 3.147025 3.576632 12 H 3.877209 4.833995 3.400488 4.158930 3.569176 13 H 2.765283 3.147065 3.334262 3.997146 2.402118 14 H 3.400329 4.158789 3.877106 4.833975 2.390760 15 H 2.167775 3.111903 2.761542 3.847804 1.100768 16 H 2.761588 3.847848 2.167739 3.111850 2.671337 6 7 8 9 10 6 H 0.000000 7 C 3.916536 0.000000 8 H 4.996328 1.098892 0.000000 9 C 3.680638 2.119220 2.576532 0.000000 10 C 2.576394 2.898755 3.680797 1.382919 0.000000 11 H 4.347066 2.402081 2.548099 1.099641 2.154733 12 H 4.379109 2.390968 2.602416 1.100224 2.154983 13 H 2.547958 3.576808 4.347321 2.154754 1.099629 14 H 2.602146 3.569018 4.379066 2.154967 1.100229 15 H 1.852546 2.671294 3.727841 2.916658 2.368645 16 H 3.727869 1.100772 1.852548 2.368737 2.916786 11 12 13 14 15 11 H 0.000000 12 H 1.858186 0.000000 13 H 2.482952 3.101180 0.000000 14 H 3.101219 2.482732 1.858229 0.000000 15 H 3.801916 3.250116 3.042114 2.315524 0.000000 16 H 3.042171 2.315916 3.802098 3.249953 2.094533 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 -1.254901 0.699192 -0.286628 2 1 0 -1.842803 1.223372 -1.057117 3 6 0 -1.255462 -0.698290 -0.286564 4 1 0 -1.843831 -1.222038 -1.056993 5 6 0 -0.383141 1.414340 0.512238 6 1 0 -0.271206 2.498242 0.370161 7 6 0 -0.384189 -1.414086 0.512219 8 1 0 -0.273180 -2.498085 0.370143 9 6 0 1.455767 -0.691967 -0.252111 10 6 0 1.456320 0.690952 -0.252061 11 1 0 1.300251 -1.241867 -1.191599 12 1 0 2.000525 -1.242134 0.529584 13 1 0 1.301342 1.241085 -1.191486 14 1 0 2.001232 1.240598 0.529900 15 1 0 -0.088921 1.047258 1.507414 16 1 0 -0.089762 -1.047274 1.507439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766610 3.8581207 2.4540479 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 142.1991811329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000028 -0.000583 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654653968 A.U. after 10 cycles NFock= 9 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 0.000008150 0.000016149 0.000011038 2 1 -0.000000487 0.000000492 -0.000000102 3 6 -0.000017132 -0.000029298 -0.000026210 4 1 -0.000000905 0.000001502 -0.000001837 5 6 -0.000011488 0.000007231 -0.000010074 6 1 0.000003787 0.000000187 0.000003626 7 6 -0.000006829 0.000016235 0.000020625 8 1 -0.000006578 0.000000580 0.000003740 9 6 0.000022697 0.000014481 -0.000005981 10 6 0.000012143 -0.000026554 0.000017208 11 1 -0.000005129 -0.000002211 -0.000001097 12 1 0.000008742 -0.000005790 0.000001494 13 1 0.000000671 0.000002432 -0.000003233 14 1 -0.000006427 0.000003800 -0.000009341 15 1 0.000001190 -0.000007465 0.000001699 16 1 -0.000002404 0.000008230 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029298 RMS 0.000010946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025562 RMS 0.000005819 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07033 0.00170 0.01136 0.01247 0.01715 Eigenvalues --- 0.02056 0.02505 0.02868 0.03560 0.03793 Eigenvalues --- 0.04059 0.04270 0.05089 0.05335 0.05527 Eigenvalues --- 0.05816 0.06172 0.06220 0.07086 0.07936 Eigenvalues --- 0.08337 0.09941 0.10027 0.10562 0.13213 Eigenvalues --- 0.15458 0.18975 0.27899 0.38939 0.39473 Eigenvalues --- 0.39571 0.39741 0.40247 0.40550 0.41445 Eigenvalues --- 0.41998 0.42110 0.43158 0.48898 0.53674 Eigenvalues --- 0.61104 0.84603 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D7 1 0.61207 0.44053 -0.22899 -0.21185 0.20407 D42 D10 R5 D40 R12 1 0.19493 0.19056 -0.16008 -0.12727 -0.11887 RFO step: Lambda0=4.974829083D-09 Lambda=-1.62515936D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010855 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64086 -0.00001 0.00000 0.00000 0.00000 2.64086 R3 2.61137 0.00000 0.00000 -0.00003 -0.00003 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00003 0.00000 0.00001 0.00001 2.61135 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R7 4.00473 -0.00001 0.00000 0.00004 0.00004 4.00477 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R10 4.00475 -0.00002 0.00000 0.00012 0.00012 4.00487 R11 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R12 2.61334 0.00001 0.00000 -0.00001 -0.00001 2.61333 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07912 A1 2.06639 0.00000 0.00000 -0.00003 -0.00003 2.06636 A2 2.08823 0.00000 0.00000 -0.00002 -0.00002 2.08821 A3 2.11501 0.00001 0.00000 0.00003 0.00003 2.11504 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11504 0.00000 0.00000 0.00002 0.00002 2.11505 A6 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08821 A7 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A8 1.73395 -0.00001 0.00000 -0.00009 -0.00009 1.73386 A9 2.11611 0.00000 0.00000 0.00002 0.00002 2.11612 A10 1.77384 0.00001 0.00000 0.00006 0.00006 1.77389 A11 2.00269 0.00000 0.00000 -0.00002 -0.00002 2.00267 A12 1.55102 0.00001 0.00000 0.00005 0.00005 1.55107 A13 2.09432 0.00001 0.00000 0.00005 0.00005 2.09436 A14 1.73395 -0.00001 0.00000 -0.00008 -0.00008 1.73387 A15 2.11607 0.00000 0.00000 0.00005 0.00005 2.11612 A16 1.77398 0.00000 0.00000 -0.00004 -0.00004 1.77395 A17 2.00269 0.00000 0.00000 -0.00003 -0.00003 2.00266 A18 1.55110 0.00000 0.00000 -0.00005 -0.00005 1.55105 A19 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91886 A20 1.58575 0.00000 0.00000 -0.00001 -0.00001 1.58574 A21 1.57404 -0.00001 0.00000 -0.00010 -0.00010 1.57394 A22 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09456 A23 2.09419 0.00000 0.00000 0.00003 0.00003 2.09422 A24 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 A25 1.91879 0.00000 0.00000 0.00002 0.00002 1.91881 A26 1.58580 0.00000 0.00000 0.00000 0.00000 1.58581 A27 1.57383 0.00000 0.00000 0.00003 0.00003 1.57386 A28 2.09463 0.00000 0.00000 -0.00005 -0.00005 2.09458 A29 2.09416 0.00000 0.00000 0.00005 0.00005 2.09421 A30 2.01203 0.00000 0.00000 -0.00003 -0.00003 2.01200 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D2 2.96460 0.00000 0.00000 0.00004 0.00004 2.96464 D3 -2.96479 0.00000 0.00000 0.00008 0.00008 -2.96471 D4 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D5 -0.01130 0.00000 0.00000 0.00008 0.00008 -0.01122 D6 -1.91947 0.00000 0.00000 0.00008 0.00008 -1.91939 D7 2.71643 0.00000 0.00000 0.00007 0.00007 2.71649 D8 2.95127 0.00000 0.00000 0.00002 0.00002 2.95129 D9 1.04310 0.00000 0.00000 0.00001 0.00001 1.04311 D10 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D11 -2.95123 0.00000 0.00000 0.00000 0.00000 -2.95123 D12 -1.04290 0.00000 0.00000 -0.00008 -0.00008 -1.04298 D13 0.60449 -0.00001 0.00000 -0.00018 -0.00018 0.60431 D14 0.01123 0.00000 0.00000 0.00002 0.00002 0.01126 D15 1.91956 0.00000 0.00000 -0.00006 -0.00006 1.91950 D16 -2.71623 -0.00001 0.00000 -0.00016 -0.00016 -2.71639 D17 -0.90468 0.00000 0.00000 -0.00015 -0.00015 -0.90483 D18 1.23370 0.00000 0.00000 -0.00019 -0.00019 1.23351 D19 -3.03735 0.00000 0.00000 -0.00022 -0.00022 -3.03757 D20 -3.05931 0.00000 0.00000 -0.00014 -0.00014 -3.05944 D21 -0.92092 0.00000 0.00000 -0.00018 -0.00018 -0.92110 D22 1.09121 0.00000 0.00000 -0.00021 -0.00021 1.09100 D23 1.21591 0.00000 0.00000 -0.00013 -0.00013 1.21578 D24 -2.92889 0.00000 0.00000 -0.00018 -0.00018 -2.92907 D25 -0.91676 0.00000 0.00000 -0.00020 -0.00020 -0.91696 D26 0.90474 0.00000 0.00000 -0.00011 -0.00011 0.90463 D27 -1.23359 0.00000 0.00000 -0.00008 -0.00008 -1.23367 D28 3.03755 0.00000 0.00000 -0.00013 -0.00013 3.03742 D29 3.05936 0.00000 0.00000 -0.00010 -0.00010 3.05926 D30 0.92103 0.00000 0.00000 -0.00007 -0.00007 0.92096 D31 -1.09102 0.00000 0.00000 -0.00012 -0.00012 -1.09113 D32 -1.21583 0.00000 0.00000 -0.00015 -0.00015 -1.21598 D33 2.92903 0.00000 0.00000 -0.00012 -0.00012 2.92891 D34 0.91698 0.00000 0.00000 -0.00016 -0.00016 0.91682 D35 -0.00005 0.00000 0.00000 0.00016 0.00016 0.00011 D36 -1.80086 0.00000 0.00000 0.00017 0.00017 -1.80069 D37 1.78544 0.00000 0.00000 0.00023 0.00023 1.78568 D38 1.80071 0.00000 0.00000 0.00013 0.00013 1.80084 D39 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D40 -2.69698 0.00001 0.00000 0.00020 0.00020 -2.69678 D41 -1.78588 0.00000 0.00000 0.00028 0.00028 -1.78560 D42 2.69650 0.00000 0.00000 0.00028 0.00028 2.69678 D43 -0.00038 0.00001 0.00000 0.00035 0.00035 -0.00003 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-5.638423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,10) 2.1192 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1002 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3952 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6468 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1811 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3933 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1827 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6463 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9984 -DE/DX = 0.0 ! ! A8 A(1,5,10) 99.3478 -DE/DX = 0.0 ! ! A9 A(1,5,15) 121.244 -DE/DX = 0.0 ! ! A10 A(6,5,10) 101.6333 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.7457 -DE/DX = 0.0 ! ! A12 A(10,5,15) 88.8668 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9955 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3482 -DE/DX = 0.0 ! ! A15 A(3,7,16) 121.2419 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6417 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.7454 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.8716 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.9428 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.8567 -DE/DX = 0.0 ! ! A21 A(7,9,12) 90.1861 -DE/DX = 0.0 ! ! A22 A(10,9,11) 120.0105 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9885 -DE/DX = 0.0 ! ! A24 A(11,9,12) 115.2757 -DE/DX = 0.0 ! ! A25 A(5,10,9) 109.9386 -DE/DX = 0.0 ! ! A26 A(5,10,13) 90.8597 -DE/DX = 0.0 ! ! A27 A(5,10,14) 90.1741 -DE/DX = 0.0 ! ! A28 A(9,10,13) 120.0134 -DE/DX = 0.0 ! ! A29 A(9,10,14) 119.9866 -DE/DX = 0.0 ! ! A30 A(13,10,14) 115.2806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.8593 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8701 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0082 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6475 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -109.9773 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 155.6397 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0952 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 59.7653 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -34.6177 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.0931 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -59.7539 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) 34.6346 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 0.6437 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 109.9829 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) -155.6286 -DE/DX = 0.0 ! ! D17 D(1,5,10,9) -51.8345 -DE/DX = 0.0 ! ! D18 D(1,5,10,13) 70.686 -DE/DX = 0.0 ! ! D19 D(1,5,10,14) -174.0274 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) -175.2854 -DE/DX = 0.0 ! ! D21 D(6,5,10,13) -52.7649 -DE/DX = 0.0 ! ! D22 D(6,5,10,14) 62.5217 -DE/DX = 0.0 ! ! D23 D(15,5,10,9) 69.6663 -DE/DX = 0.0 ! ! D24 D(15,5,10,13) -167.8132 -DE/DX = 0.0 ! ! D25 D(15,5,10,14) -52.5265 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 51.8377 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -70.6793 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 174.0387 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 175.2884 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 52.7714 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -62.5106 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) -69.6619 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 167.8211 -DE/DX = 0.0 ! ! D34 D(16,7,9,12) 52.5391 -DE/DX = 0.0 ! ! D35 D(7,9,10,5) -0.0031 -DE/DX = 0.0 ! ! D36 D(7,9,10,13) -103.1815 -DE/DX = 0.0 ! ! D37 D(7,9,10,14) 102.2984 -DE/DX = 0.0 ! ! D38 D(11,9,10,5) 103.1729 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) -0.0056 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) -154.5256 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) -102.3235 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) 154.4981 -DE/DX = 0.0 ! ! D43 D(12,9,10,14) -0.0219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529137 -0.537474 -0.181899 2 1 0 2.658249 -1.194303 -1.057085 3 6 0 3.308710 0.619354 -0.098413 4 1 0 4.022438 0.829969 -0.910992 5 6 0 1.477000 -0.755459 0.687055 6 1 0 0.768417 -1.573725 0.497555 7 6 0 3.054727 1.585964 0.855889 8 1 0 3.555524 2.562260 0.795793 9 6 0 1.068651 2.090108 0.315118 10 6 0 0.297213 0.945318 0.232615 11 1 0 1.425335 2.580270 -0.602339 12 1 0 0.990597 2.743469 1.196889 13 1 0 0.040185 0.524917 -0.750433 14 1 0 -0.394097 0.688062 1.048956 15 1 0 1.521615 -0.417707 1.733774 16 1 0 2.690025 1.316147 1.858830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397482 2.152093 0.000000 4 H 2.152074 2.445410 1.101840 0.000000 5 C 1.381879 2.151733 2.421205 3.398027 0.000000 6 H 2.153047 2.476355 3.408499 4.283737 1.098890 7 C 2.421206 3.398022 1.381859 2.151711 2.828426 8 H 3.408475 4.283693 2.152999 2.476279 3.916548 9 C 3.047004 3.898349 2.711455 3.437463 2.898679 10 C 2.711454 3.437412 3.047121 3.898518 2.119212 11 H 3.333989 3.996783 2.765182 3.147025 3.576632 12 H 3.877209 4.833995 3.400488 4.158930 3.569176 13 H 2.765283 3.147065 3.334262 3.997146 2.402118 14 H 3.400329 4.158789 3.877106 4.833975 2.390760 15 H 2.167775 3.111903 2.761542 3.847804 1.100768 16 H 2.761588 3.847848 2.167739 3.111850 2.671337 6 7 8 9 10 6 H 0.000000 7 C 3.916536 0.000000 8 H 4.996328 1.098892 0.000000 9 C 3.680638 2.119220 2.576532 0.000000 10 C 2.576394 2.898755 3.680797 1.382919 0.000000 11 H 4.347066 2.402081 2.548099 1.099641 2.154733 12 H 4.379109 2.390968 2.602416 1.100224 2.154983 13 H 2.547958 3.576808 4.347321 2.154754 1.099629 14 H 2.602146 3.569018 4.379066 2.154967 1.100229 15 H 1.852546 2.671294 3.727841 2.916658 2.368645 16 H 3.727869 1.100772 1.852548 2.368737 2.916786 11 12 13 14 15 11 H 0.000000 12 H 1.858186 0.000000 13 H 2.482952 3.101180 0.000000 14 H 3.101219 2.482732 1.858229 0.000000 15 H 3.801916 3.250116 3.042114 2.315524 0.000000 16 H 3.042171 2.315916 3.802098 3.249953 2.094533 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 -1.254901 0.699192 -0.286628 2 1 0 -1.842803 1.223372 -1.057117 3 6 0 -1.255462 -0.698290 -0.286564 4 1 0 -1.843831 -1.222038 -1.056993 5 6 0 -0.383141 1.414340 0.512238 6 1 0 -0.271206 2.498242 0.370161 7 6 0 -0.384189 -1.414086 0.512219 8 1 0 -0.273180 -2.498085 0.370143 9 6 0 1.455767 -0.691967 -0.252111 10 6 0 1.456320 0.690952 -0.252061 11 1 0 1.300251 -1.241867 -1.191599 12 1 0 2.000525 -1.242134 0.529584 13 1 0 1.301342 1.241085 -1.191486 14 1 0 2.001232 1.240598 0.529900 15 1 0 -0.088921 1.047258 1.507414 16 1 0 -0.089762 -1.047274 1.507439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766610 3.8581207 2.4540479 ********************************************************************** 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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878533 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165128 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169154 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169144 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897620 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212120 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895383 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891984 0.000000 0.000000 0.000000 14 H 0.000000 0.895388 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165122 2 H 0.121467 3 C -0.165128 4 H 0.121459 5 C -0.169154 6 H 0.102384 7 C -0.169144 8 H 0.102380 9 C -0.212120 10 C -0.212125 11 H 0.108000 12 H 0.104617 13 H 0.108016 14 H 0.104612 15 H 0.109931 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 3 C -0.043669 5 C 0.043161 7 C 0.043163 9 C 0.000497 10 C 0.000503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0001 Z= 0.1265 Tot= 0.5605 N-N= 1.421991811329D+02 E-N=-2.403660899807D+02 KE=-2.140085780503D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RAM1|ZDO|C6H10|AM6913|11-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,2.5291374261,-0.537474129,-0.1818 987044|H,2.6582492019,-1.1943030588,-1.0570854766|C,3.3087097588,0.619 3542774,-0.0984132063|H,4.0224376808,0.829968981,-0.9109922803|C,1.477 0004454,-0.7554594113,0.6870545374|H,0.7684167303,-1.573725056,0.49755 46891|C,3.0547270348,1.5859644622,0.855888901|H,3.5555243027,2.5622601 693,0.795793042|C,1.0686505907,2.0901079564,0.3151180069|C,0.297213016 5,0.945318388,0.2326145848|H,1.4253348341,2.5802701513,-0.6023394898|H ,0.9905969906,2.7434685888,1.1968891195|H,0.040184564,0.524916727,-0.7 50432704|H,-0.3940968213,0.6880619395,1.0489557083|H,1.521615216,-0.41 770656,1.7337743828|H,2.6900247684,1.3161472343,1.8588300696||Version= EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.855e-009|RMSF=1.095e-00 5|Dipole=-0.1732667,0.1109966,0.0792987|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:00:12 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5291374261,-0.537474129,-0.1818987044 H,0,2.6582492019,-1.1943030588,-1.0570854766 C,0,3.3087097588,0.6193542774,-0.0984132063 H,0,4.0224376808,0.829968981,-0.9109922803 C,0,1.4770004454,-0.7554594113,0.6870545374 H,0,0.7684167303,-1.573725056,0.4975546891 C,0,3.0547270348,1.5859644622,0.855888901 H,0,3.5555243027,2.5622601693,0.795793042 C,0,1.0686505907,2.0901079564,0.3151180069 C,0,0.2972130165,0.945318388,0.2326145848 H,0,1.4253348341,2.5802701513,-0.6023394898 H,0,0.9905969906,2.7434685888,1.1968891195 H,0,0.040184564,0.524916727,-0.750432704 H,0,-0.3940968213,0.6880619395,1.0489557083 H,0,1.521615216,-0.41770656,1.7337743828 H,0,2.6900247684,1.3161472343,1.8588300696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,10) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1192 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3952 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6468 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1811 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3933 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.1827 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.6463 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9984 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 99.3478 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 121.244 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 101.6333 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 114.7457 calculate D2E/DX2 analytically ! ! A12 A(10,5,15) 88.8668 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9955 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 99.3482 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 121.2419 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 101.6417 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 114.7454 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 88.8716 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.9428 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.8567 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 90.1861 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 120.0105 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9885 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 115.2757 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 109.9386 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 90.8597 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 90.1741 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 120.0134 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 119.9866 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 115.2806 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0026 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.8593 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.8701 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0082 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6475 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -109.9773 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 155.6397 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.0952 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 59.7653 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -34.6177 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -169.0931 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -59.7539 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) 34.6346 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 0.6437 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 109.9829 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) -155.6286 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,9) -51.8345 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,13) 70.686 calculate D2E/DX2 analytically ! ! D19 D(1,5,10,14) -174.0274 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) -175.2854 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,13) -52.7649 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,14) 62.5217 calculate D2E/DX2 analytically ! ! D23 D(15,5,10,9) 69.6663 calculate D2E/DX2 analytically ! ! D24 D(15,5,10,13) -167.8132 calculate D2E/DX2 analytically ! ! D25 D(15,5,10,14) -52.5265 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 51.8377 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -70.6793 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) 174.0387 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 175.2884 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 52.7714 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -62.5106 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) -69.6619 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) 167.8211 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,12) 52.5391 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,5) -0.0031 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,13) -103.1815 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,14) 102.2984 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,5) 103.1729 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) -0.0056 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) -154.5256 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,5) -102.3235 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) 154.4981 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -0.0219 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 2.529137 -0.537474 -0.181899 2 1 0 2.658249 -1.194303 -1.057085 3 6 0 3.308710 0.619354 -0.098413 4 1 0 4.022438 0.829969 -0.910992 5 6 0 1.477000 -0.755459 0.687055 6 1 0 0.768417 -1.573725 0.497555 7 6 0 3.054727 1.585964 0.855889 8 1 0 3.555524 2.562260 0.795793 9 6 0 1.068651 2.090108 0.315118 10 6 0 0.297213 0.945318 0.232615 11 1 0 1.425335 2.580270 -0.602339 12 1 0 0.990597 2.743469 1.196889 13 1 0 0.040185 0.524917 -0.750433 14 1 0 -0.394097 0.688062 1.048956 15 1 0 1.521615 -0.417707 1.733774 16 1 0 2.690025 1.316147 1.858830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397482 2.152093 0.000000 4 H 2.152074 2.445410 1.101840 0.000000 5 C 1.381879 2.151733 2.421205 3.398027 0.000000 6 H 2.153047 2.476355 3.408499 4.283737 1.098890 7 C 2.421206 3.398022 1.381859 2.151711 2.828426 8 H 3.408475 4.283693 2.152999 2.476279 3.916548 9 C 3.047004 3.898349 2.711455 3.437463 2.898679 10 C 2.711454 3.437412 3.047121 3.898518 2.119212 11 H 3.333989 3.996783 2.765182 3.147025 3.576632 12 H 3.877209 4.833995 3.400488 4.158930 3.569176 13 H 2.765283 3.147065 3.334262 3.997146 2.402118 14 H 3.400329 4.158789 3.877106 4.833975 2.390760 15 H 2.167775 3.111903 2.761542 3.847804 1.100768 16 H 2.761588 3.847848 2.167739 3.111850 2.671337 6 7 8 9 10 6 H 0.000000 7 C 3.916536 0.000000 8 H 4.996328 1.098892 0.000000 9 C 3.680638 2.119220 2.576532 0.000000 10 C 2.576394 2.898755 3.680797 1.382919 0.000000 11 H 4.347066 2.402081 2.548099 1.099641 2.154733 12 H 4.379109 2.390968 2.602416 1.100224 2.154983 13 H 2.547958 3.576808 4.347321 2.154754 1.099629 14 H 2.602146 3.569018 4.379066 2.154967 1.100229 15 H 1.852546 2.671294 3.727841 2.916658 2.368645 16 H 3.727869 1.100772 1.852548 2.368737 2.916786 11 12 13 14 15 11 H 0.000000 12 H 1.858186 0.000000 13 H 2.482952 3.101180 0.000000 14 H 3.101219 2.482732 1.858229 0.000000 15 H 3.801916 3.250116 3.042114 2.315524 0.000000 16 H 3.042171 2.315916 3.802098 3.249953 2.094533 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 -1.254901 0.699192 -0.286628 2 1 0 -1.842803 1.223372 -1.057117 3 6 0 -1.255462 -0.698290 -0.286564 4 1 0 -1.843831 -1.222038 -1.056993 5 6 0 -0.383141 1.414340 0.512238 6 1 0 -0.271206 2.498242 0.370161 7 6 0 -0.384189 -1.414086 0.512219 8 1 0 -0.273180 -2.498085 0.370143 9 6 0 1.455767 -0.691967 -0.252111 10 6 0 1.456320 0.690952 -0.252061 11 1 0 1.300251 -1.241867 -1.191599 12 1 0 2.000525 -1.242134 0.529584 13 1 0 1.301342 1.241085 -1.191486 14 1 0 2.001232 1.240598 0.529900 15 1 0 -0.088921 1.047258 1.507414 16 1 0 -0.089762 -1.047274 1.507439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766610 3.8581207 2.4540479 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 142.1991811329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(ii)\Try 4\Envelope_opt freq TS_6.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) = 0.111654653968 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.55D-09 Max=3.48D-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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878533 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165128 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169154 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169144 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897620 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212120 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895383 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891984 0.000000 0.000000 0.000000 14 H 0.000000 0.895388 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165122 2 H 0.121467 3 C -0.165128 4 H 0.121459 5 C -0.169154 6 H 0.102384 7 C -0.169144 8 H 0.102380 9 C -0.212120 10 C -0.212125 11 H 0.108000 12 H 0.104617 13 H 0.108016 14 H 0.104612 15 H 0.109931 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 3 C -0.043669 5 C 0.043161 7 C 0.043163 9 C 0.000497 10 C 0.000503 APT charges: 1 1 C -0.168915 2 H 0.101540 3 C -0.168919 4 H 0.101535 5 C -0.032852 6 H 0.067323 7 C -0.032832 8 H 0.067316 9 C -0.129040 10 C -0.129051 11 H 0.052420 12 H 0.064609 13 H 0.052444 14 H 0.064602 15 H 0.044896 16 H 0.044885 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067375 3 C -0.067384 5 C 0.079367 7 C 0.079369 9 C -0.012011 10 C -0.012005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0001 Z= 0.1265 Tot= 0.5605 N-N= 1.421991811329D+02 E-N=-2.403660899797D+02 KE=-2.140085780519D+01 Exact polarizability: 66.773 0.004 74.360 8.390 -0.003 41.022 Approx polarizability: 55.358 0.004 63.269 7.298 -0.002 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 --- -956.4146 -0.1813 -0.0270 -0.0032 0.2584 2.2525 Low frequencies --- 3.2919 147.2501 246.6142 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3276673 1.4048130 1.2375396 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 -- -956.4146 147.2501 246.6142 Red. masses -- 6.2248 1.9527 4.8568 Frc consts -- 3.3548 0.0249 0.1740 IR Inten -- 5.6139 0.2690 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 9 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 10 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 11 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 12 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 14 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 15 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 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 -- 272.3722 389.6789 422.1343 Red. masses -- 2.8226 2.8258 2.0650 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4641 0.0433 2.4957 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 8 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 9 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 10 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 11 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 12 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 15 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 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 -- 505.9610 629.6622 685.4798 Red. masses -- 3.5549 2.0822 1.0990 Frc consts -- 0.5362 0.4864 0.3042 IR Inten -- 0.8462 0.5524 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 2 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 4 1 0.25 0.06 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 5 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 6 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 7 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 -0.01 8 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 10 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 11 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 13 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 14 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 15 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 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 -- 729.5454 816.8071 876.3623 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.2802 0.3659 0.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 3 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 4 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 5 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 7 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 8 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 10 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 11 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 13 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 14 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 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 -- 916.1781 923.2409 938.4584 Red. masses -- 1.2155 1.1519 1.0718 Frc consts -- 0.6011 0.5785 0.5561 IR Inten -- 2.2898 29.2075 0.9474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 3 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 7 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 11 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 12 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 13 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 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 -- 984.3531 992.5451 1046.3966 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6409 2.4776 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 5 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 6 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 8 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 10 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 11 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 12 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5259 1100.6344 1101.1272 Red. masses -- 1.5750 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1023 35.2340 0.0446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 3 6 0.01 0.06 0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 4 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 5 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 6 1 -0.21 -0.11 -0.36 -0.27 0.04 0.12 0.38 0.00 0.01 7 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 8 1 0.21 -0.11 0.36 -0.26 -0.04 0.12 -0.38 0.00 -0.01 9 6 0.04 0.01 -0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 10 6 -0.04 0.01 0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 11 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 -0.31 -0.04 0.08 12 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 13 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 14 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 0.27 -0.10 -0.13 15 1 0.37 0.22 0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 16 1 -0.37 0.22 -0.02 -0.34 -0.05 0.10 -0.24 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6445 1208.3075 1268.0033 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0807 0.2402 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 8 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 13 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 15 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 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 -- 1353.6891 1370.8682 1393.0672 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2919 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 2 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 4 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 5 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 6 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 7 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 8 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 10 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 11 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 12 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 13 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 14 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 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 -- 1395.6050 1484.0942 1540.5979 Red. masses -- 1.1157 1.8381 3.7959 Frc consts -- 1.2803 2.3853 5.3081 IR Inten -- 0.2966 0.9733 3.6780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 2 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.06 3 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 4 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.06 5 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 6 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 7 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 8 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 10 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 11 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 12 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 13 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 14 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 15 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 16 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.7014 1720.4043 3144.6323 Red. masses -- 6.6523 8.8670 1.0978 Frc consts -- 11.1903 15.4628 6.3962 IR Inten -- 3.8892 0.0628 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 5 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 7 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 8 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 11 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 12 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 14 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 15 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 16 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1655 3150.6428 3174.1638 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3834 6.5806 IR Inten -- 3.0287 0.7770 7.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.14 -0.13 0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 3 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 4 1 0.14 0.13 0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 5 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 6 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 7 6 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 8 1 0.04 -0.31 -0.02 -0.04 0.27 0.02 0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 11 1 0.00 0.02 0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 12 1 0.02 -0.03 0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 0.02 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 15 1 -0.16 0.18 -0.52 -0.14 0.16 -0.46 0.00 0.00 -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 -- 3174.6061 3183.4756 3187.2110 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4833 6.2887 IR Inten -- 12.3897 42.2152 18.2661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 -0.43 0.35 0.31 0.45 0.04 0.04 0.06 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 7 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 8 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 11 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.09 0.28 0.49 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 -0.01 0.03 -0.01 0.02 -0.05 0.09 -0.28 0.49 14 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 15 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 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 -- 3195.8650 3197.8178 3198.5255 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3292 6.3560 6.3317 IR Inten -- 2.2392 4.4003 40.6358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 6 1 0.05 0.46 -0.07 0.06 0.60 -0.09 -0.04 -0.37 0.05 7 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 8 1 -0.05 0.46 0.07 0.06 -0.61 -0.09 0.04 -0.36 -0.05 9 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 10 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 11 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.06 -0.06 -0.19 -0.34 12 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 13 1 0.05 -0.16 0.29 -0.01 0.03 -0.05 0.06 -0.20 0.35 14 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 15 1 0.07 -0.11 0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 412.35572 467.77727 735.41402 X 0.99964 0.00017 0.02693 Y -0.00017 1.00000 -0.00001 Z -0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18516 0.11778 Rotational constants (GHZ): 4.37666 3.85812 2.45405 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.8 (Joules/Mol) 88.86849 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.86 354.82 391.88 560.66 607.36 (Kelvin) 727.96 905.94 986.25 1049.65 1175.20 1260.89 1318.17 1328.34 1350.23 1416.26 1428.05 1505.53 1566.14 1583.57 1584.27 1684.29 1738.48 1824.37 1947.65 1972.37 2004.31 2007.96 2135.28 2216.57 2431.10 2475.27 4524.42 4530.94 4533.07 4566.91 4567.54 4580.31 4585.68 4598.13 4600.94 4601.96 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 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 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 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 0.207846D-51 -51.682259 -119.002798 Total V=0 0.287555D+14 13.458721 30.989850 Vib (Bot) 0.527444D-64 -64.277824 -148.005159 Vib (Bot) 1 0.137812D+01 0.139288 0.320722 Vib (Bot) 2 0.792667D+00 -0.100909 -0.232351 Vib (Bot) 3 0.708689D+00 -0.149545 -0.344339 Vib (Bot) 4 0.460821D+00 -0.336467 -0.774745 Vib (Bot) 5 0.415277D+00 -0.381662 -0.878810 Vib (Bot) 6 0.323111D+00 -0.490648 -1.129759 Vib (V=0) 0.729719D+01 0.863156 1.987489 Vib (V=0) 1 0.196602D+01 0.293588 0.676012 Vib (V=0) 2 0.143719D+01 0.157514 0.362689 Vib (V=0) 3 0.136732D+01 0.135869 0.312851 Vib (V=0) 4 0.117997D+01 0.071870 0.165487 Vib (V=0) 5 0.114997D+01 0.060685 0.139732 Vib (V=0) 6 0.109532D+01 0.039539 0.091043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129768 11.811727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008150 0.000016149 0.000011037 2 1 -0.000000487 0.000000492 -0.000000101 3 6 -0.000017133 -0.000029298 -0.000026210 4 1 -0.000000905 0.000001502 -0.000001837 5 6 -0.000011487 0.000007230 -0.000010073 6 1 0.000003787 0.000000187 0.000003625 7 6 -0.000006830 0.000016235 0.000020625 8 1 -0.000006578 0.000000579 0.000003740 9 6 0.000022696 0.000014481 -0.000005982 10 6 0.000012143 -0.000026554 0.000017208 11 1 -0.000005129 -0.000002211 -0.000001097 12 1 0.000008742 -0.000005790 0.000001494 13 1 0.000000671 0.000002432 -0.000003232 14 1 -0.000006427 0.000003800 -0.000009341 15 1 0.000001189 -0.000007465 0.000001699 16 1 -0.000002404 0.000008230 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029298 RMS 0.000010946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025561 RMS 0.000005819 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 --- -0.09597 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04542 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06759 0.08098 0.10014 0.11566 Eigenvalues --- 0.11660 0.13407 0.15902 0.34581 0.34605 Eigenvalues --- 0.34657 0.34680 0.35459 0.36051 0.36504 Eigenvalues --- 0.36918 0.37146 0.37437 0.46854 0.60910 Eigenvalues --- 0.61214 0.72709 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D40 R12 1 0.57804 0.57797 0.17503 -0.17502 -0.15643 D13 D10 D16 D7 R2 1 -0.15248 0.15247 -0.14057 0.14057 0.13473 Angle between quadratic step and forces= 70.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012139 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64086 -0.00001 0.00000 -0.00001 -0.00001 2.64085 R3 2.61137 0.00000 0.00000 -0.00003 -0.00003 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00003 0.00000 0.00000 0.00000 2.61134 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 4.00473 -0.00001 0.00000 0.00010 0.00010 4.00483 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R10 4.00475 -0.00002 0.00000 0.00008 0.00008 4.00483 R11 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R12 2.61334 0.00001 0.00000 -0.00001 -0.00001 2.61333 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A2 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A3 2.11501 0.00001 0.00000 0.00006 0.00006 2.11507 A4 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06635 A5 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A6 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A7 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A8 1.73395 -0.00001 0.00000 -0.00015 -0.00015 1.73379 A9 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A10 1.77384 0.00001 0.00000 0.00009 0.00009 1.77392 A11 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 A12 1.55102 0.00001 0.00000 0.00006 0.00006 1.55107 A13 2.09432 0.00001 0.00000 0.00006 0.00006 2.09438 A14 1.73395 -0.00001 0.00000 -0.00016 -0.00016 1.73379 A15 2.11607 0.00000 0.00000 0.00008 0.00008 2.11615 A16 1.77398 0.00000 0.00000 -0.00006 -0.00006 1.77392 A17 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 A18 1.55110 0.00000 0.00000 -0.00003 -0.00003 1.55107 A19 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A20 1.58575 0.00000 0.00000 0.00003 0.00003 1.58578 A21 1.57404 -0.00001 0.00000 -0.00017 -0.00017 1.57387 A22 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A23 2.09419 0.00000 0.00000 0.00004 0.00004 2.09424 A24 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 A25 1.91879 0.00000 0.00000 0.00005 0.00005 1.91884 A26 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A27 1.57383 0.00000 0.00000 0.00004 0.00004 1.57387 A28 2.09463 0.00000 0.00000 -0.00008 -0.00008 2.09455 A29 2.09416 0.00000 0.00000 0.00008 0.00008 2.09424 A30 2.01203 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96460 0.00000 0.00000 0.00006 0.00006 2.96467 D3 -2.96479 0.00000 0.00000 0.00013 0.00013 -2.96467 D4 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D5 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01123 D6 -1.91947 0.00000 0.00000 0.00007 0.00007 -1.91940 D7 2.71643 0.00000 0.00000 0.00009 0.00009 2.71651 D8 2.95127 0.00000 0.00000 -0.00001 -0.00001 2.95126 D9 1.04310 0.00000 0.00000 -0.00002 -0.00002 1.04308 D10 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D11 -2.95123 0.00000 0.00000 -0.00002 -0.00002 -2.95126 D12 -1.04290 0.00000 0.00000 -0.00018 -0.00018 -1.04308 D13 0.60449 -0.00001 0.00000 -0.00030 -0.00030 0.60419 D14 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D15 1.91956 0.00000 0.00000 -0.00016 -0.00016 1.91940 D16 -2.71623 -0.00001 0.00000 -0.00028 -0.00028 -2.71651 D17 -0.90468 0.00000 0.00000 -0.00006 -0.00006 -0.90475 D18 1.23370 0.00000 0.00000 -0.00014 -0.00014 1.23356 D19 -3.03735 0.00000 0.00000 -0.00018 -0.00018 -3.03753 D20 -3.05931 0.00000 0.00000 -0.00005 -0.00005 -3.05936 D21 -0.92092 0.00000 0.00000 -0.00013 -0.00013 -0.92105 D22 1.09121 0.00000 0.00000 -0.00016 -0.00016 1.09105 D23 1.21591 0.00000 0.00000 -0.00002 -0.00002 1.21588 D24 -2.92889 0.00000 0.00000 -0.00010 -0.00010 -2.92900 D25 -0.91676 0.00000 0.00000 -0.00014 -0.00014 -0.91690 D26 0.90474 0.00000 0.00000 0.00001 0.00001 0.90475 D27 -1.23359 0.00000 0.00000 0.00003 0.00003 -1.23356 D28 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D29 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D30 0.92103 0.00000 0.00000 0.00002 0.00002 0.92105 D31 -1.09102 0.00000 0.00000 -0.00003 -0.00003 -1.09105 D32 -1.21583 0.00000 0.00000 -0.00005 -0.00005 -1.21588 D33 2.92903 0.00000 0.00000 -0.00003 -0.00003 2.92900 D34 0.91698 0.00000 0.00000 -0.00008 -0.00008 0.91690 D35 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D36 -1.80086 0.00000 0.00000 0.00009 0.00009 -1.80077 D37 1.78544 0.00000 0.00000 0.00018 0.00018 1.78562 D38 1.80071 0.00000 0.00000 0.00007 0.00007 1.80077 D39 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D40 -2.69698 0.00001 0.00000 0.00019 0.00019 -2.69679 D41 -1.78588 0.00000 0.00000 0.00026 0.00026 -1.78562 D42 2.69650 0.00000 0.00000 0.00029 0.00029 2.69679 D43 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-9.078432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,10) 2.1192 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1002 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3952 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6468 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1811 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3933 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1827 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6463 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9984 -DE/DX = 0.0 ! ! A8 A(1,5,10) 99.3478 -DE/DX = 0.0 ! ! A9 A(1,5,15) 121.244 -DE/DX = 0.0 ! ! A10 A(6,5,10) 101.6333 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.7457 -DE/DX = 0.0 ! ! A12 A(10,5,15) 88.8668 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9955 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3482 -DE/DX = 0.0 ! ! A15 A(3,7,16) 121.2419 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6417 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.7454 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.8716 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.9428 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.8567 -DE/DX = 0.0 ! ! A21 A(7,9,12) 90.1861 -DE/DX = 0.0 ! ! A22 A(10,9,11) 120.0105 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9885 -DE/DX = 0.0 ! ! A24 A(11,9,12) 115.2757 -DE/DX = 0.0 ! ! A25 A(5,10,9) 109.9386 -DE/DX = 0.0 ! ! A26 A(5,10,13) 90.8597 -DE/DX = 0.0 ! ! A27 A(5,10,14) 90.1741 -DE/DX = 0.0 ! ! A28 A(9,10,13) 120.0134 -DE/DX = 0.0 ! ! A29 A(9,10,14) 119.9866 -DE/DX = 0.0 ! ! A30 A(13,10,14) 115.2806 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.8593 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8701 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0082 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6475 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -109.9773 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 155.6397 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0952 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 59.7653 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -34.6177 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.0931 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -59.7539 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) 34.6346 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 0.6437 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 109.9829 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) -155.6286 -DE/DX = 0.0 ! ! D17 D(1,5,10,9) -51.8345 -DE/DX = 0.0 ! ! D18 D(1,5,10,13) 70.686 -DE/DX = 0.0 ! ! D19 D(1,5,10,14) -174.0274 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) -175.2854 -DE/DX = 0.0 ! ! D21 D(6,5,10,13) -52.7649 -DE/DX = 0.0 ! ! D22 D(6,5,10,14) 62.5217 -DE/DX = 0.0 ! ! D23 D(15,5,10,9) 69.6663 -DE/DX = 0.0 ! ! D24 D(15,5,10,13) -167.8132 -DE/DX = 0.0 ! ! D25 D(15,5,10,14) -52.5265 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 51.8377 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -70.6793 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 174.0387 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 175.2884 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 52.7714 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -62.5106 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) -69.6619 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 167.8211 -DE/DX = 0.0 ! ! D34 D(16,7,9,12) 52.5391 -DE/DX = 0.0 ! ! D35 D(7,9,10,5) -0.0031 -DE/DX = 0.0 ! ! D36 D(7,9,10,13) -103.1815 -DE/DX = 0.0 ! ! D37 D(7,9,10,14) 102.2984 -DE/DX = 0.0 ! ! D38 D(11,9,10,5) 103.1729 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) -0.0056 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) -154.5256 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) -102.3235 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) 154.4981 -DE/DX = 0.0 ! ! D43 D(12,9,10,14) -0.0219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C6H10|AM6913|11-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,2.5291374261,-0.537474129,-0.1818987044|H,2.658 2492019,-1.1943030588,-1.0570854766|C,3.3087097588,0.6193542774,-0.098 4132063|H,4.0224376808,0.829968981,-0.9109922803|C,1.4770004454,-0.755 4594113,0.6870545374|H,0.7684167303,-1.573725056,0.4975546891|C,3.0547 270348,1.5859644622,0.855888901|H,3.5555243027,2.5622601693,0.79579304 2|C,1.0686505907,2.0901079564,0.3151180069|C,0.2972130165,0.945318388, 0.2326145848|H,1.4253348341,2.5802701513,-0.6023394898|H,0.9905969906, 2.7434685888,1.1968891195|H,0.040184564,0.524916727,-0.750432704|H,-0. 3940968213,0.6880619395,1.0489557083|H,1.521615216,-0.41770656,1.73377 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SHAKESPEARE 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 Fri Dec 11 14:00:17 2015.