Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 16-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=70,calcall) am1 geom=connectivity genchk --------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=70,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=40,140=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=70,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=70,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2549 0.69919 -0.28663 H -1.8428 1.22337 -1.05712 C -1.25546 -0.69829 -0.28656 H -1.84383 -1.22204 -1.05699 C -0.38314 1.41434 0.51224 H -0.27121 2.49824 0.37016 C -0.38419 -1.41409 0.51222 H -0.27318 -2.49809 0.37014 C 1.45577 -0.69197 -0.25211 C 1.45632 0.69095 -0.25206 H 1.30025 -1.24187 -1.1916 H 2.00052 -1.24213 0.52958 H 1.30134 1.24109 -1.19149 H 2.00123 1.2406 0.5299 H -0.08892 1.04726 1.50741 H -0.08976 -1.04727 1.50744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 70 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254901 0.699192 -0.286629 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 1.047259 1.507414 16 1 0 -0.089762 -1.047275 1.507439 --------------------------------------------------------------------- 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 2.151734 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 2.151712 2.828426 8 H 3.408476 4.283694 2.152999 2.476279 3.916548 9 C 3.047005 3.898349 2.711455 3.437464 2.898679 10 C 2.711454 3.437412 3.047121 3.898518 2.119212 11 H 3.333989 3.996783 2.765183 3.147025 3.576632 12 H 3.877209 4.833996 3.400488 4.158931 3.569176 13 H 2.765283 3.147065 3.334263 3.997146 2.402119 14 H 3.400330 4.158789 3.877107 4.833975 2.390760 15 H 2.167775 3.111903 2.761542 3.847805 1.100768 16 H 2.761589 3.847848 2.167739 3.111850 2.671337 6 7 8 9 10 6 H 0.000000 7 C 3.916537 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 4.347067 2.402081 2.548099 1.099641 2.154733 12 H 4.379109 2.390969 2.602416 1.100224 2.154983 13 H 2.547959 3.576809 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 2.916659 2.368645 16 H 3.727870 1.100773 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 3.042115 2.315525 0.000000 16 H 3.042171 2.315916 3.802099 3.249953 2.094533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766603 3.8581201 2.4540475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991743111 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) = 0.111654653978 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 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=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -0.165122 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 APT charges = 0.00000 APT 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= 1.421991743111D+02 E-N=-2.403660783706D+02 KE=-2.140085708480D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003713 -0.000018606 0.000009587 2 1 0.000000693 -0.000000161 -0.000000159 3 6 -0.000005454 0.000035414 -0.000023553 4 1 0.000001349 -0.000000596 -0.000002037 5 6 0.000011952 0.000000959 -0.000011887 6 1 -0.000002525 -0.000002547 0.000003880 7 6 0.000017335 -0.000010815 0.000017705 8 1 0.000006266 0.000003027 0.000003078 9 6 -0.000011665 -0.000024200 -0.000005874 10 6 -0.000022107 0.000014101 0.000021402 11 1 0.000002879 0.000004791 -0.000001170 12 1 -0.000010209 -0.000000134 0.000002900 13 1 0.000000323 -0.000002229 -0.000003391 14 1 0.000006039 0.000000960 -0.000010297 15 1 -0.000004835 0.000005432 0.000002667 16 1 0.000006245 -0.000005398 -0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035414 RMS 0.000010938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226695 0.704130 -0.280633 2 1 0 -1.810159 1.220680 -1.059967 3 6 0 -1.227261 -0.703249 -0.280569 4 1 0 -1.811187 -1.219371 -1.059843 5 6 0 -0.373092 1.418940 0.520362 6 1 0 -0.248718 2.500964 0.376638 7 6 0 -0.374144 -1.418696 0.520343 8 1 0 -0.250699 -2.500827 0.376623 9 6 0 1.497646 -0.685088 -0.254456 10 6 0 1.498194 0.684042 -0.254406 11 1 0 1.315072 -1.245076 -1.183227 12 1 0 2.015721 -1.245467 0.538230 13 1 0 1.316156 1.244283 -1.183116 14 1 0 2.016432 1.243916 0.538537 15 1 0 -0.048350 1.043093 1.502844 16 1 0 -0.049183 -1.043139 1.502868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102096 0.000000 3 C 1.407380 2.156093 0.000000 4 H 2.156074 2.440051 1.102098 0.000000 5 C 1.371563 2.145206 2.423795 3.394975 0.000000 6 H 2.148734 2.478116 3.414154 4.283186 1.098590 7 C 2.423798 3.394970 1.371544 2.145183 2.837637 8 H 3.414133 4.283144 2.148688 2.478041 3.924311 9 C 3.058210 3.901586 2.725093 3.447098 2.920093 10 C 2.725090 3.447044 3.058328 3.901758 2.154543 11 H 3.327862 3.982740 2.751695 3.128799 3.584564 12 H 3.871011 4.824258 3.388415 4.147257 3.578521 13 H 2.751787 3.128828 3.328129 3.983097 2.405389 14 H 3.388257 4.147114 3.870909 4.824238 2.395995 15 H 2.164298 3.115046 2.760454 3.846259 1.100904 16 H 2.760500 3.846302 2.164264 3.114997 2.670594 6 7 8 9 10 6 H 0.000000 7 C 3.924298 0.000000 8 H 5.001791 1.098591 0.000000 9 C 3.687681 2.154552 2.598438 0.000000 10 C 2.598293 2.920170 3.687847 1.369130 0.000000 11 H 4.348728 2.405358 2.541984 1.099789 2.148893 12 H 4.380586 2.396201 2.595901 1.100353 2.149211 13 H 2.541831 3.584738 4.348985 2.148912 1.099777 14 H 2.595628 3.578364 4.380548 2.149194 1.100358 15 H 1.853071 2.670554 3.724069 2.909437 2.368258 16 H 3.724094 1.100908 1.853076 2.368348 2.909561 11 12 13 14 15 11 H 0.000000 12 H 1.858581 0.000000 13 H 2.489360 3.106650 0.000000 14 H 3.106680 2.489383 1.858621 0.000000 15 H 3.782806 3.229300 3.019393 2.287695 0.000000 16 H 3.019450 2.288076 3.782983 3.229137 2.086233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3625711 3.8227553 2.4374529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0956383709 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.049830 -0.000019 0.007124 Rot= 1.000000 0.000000 0.000042 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) = 0.110705952273 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 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=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565177 0.002687903 0.000901966 2 1 0.000320824 -0.000178055 -0.000313598 3 6 0.000553632 -0.002671438 0.000868536 4 1 0.000321463 0.000177056 -0.000315469 5 6 -0.010456048 0.003568563 0.003640389 6 1 -0.000349956 0.000169948 0.000218614 7 6 -0.010453571 -0.003571583 0.003669820 8 1 -0.000341597 -0.000169431 0.000217982 9 6 0.010503014 0.002863579 -0.004204838 10 6 0.010490210 -0.002880305 -0.004177570 11 1 -0.000548254 -0.000016415 0.000421448 12 1 -0.000653221 -0.000031359 0.000066311 13 1 -0.000551300 0.000019288 0.000419276 14 1 -0.000636684 0.000032649 0.000052661 15 1 0.000612445 -0.000073956 -0.000729930 16 1 0.000623865 0.000073555 -0.000735598 ------------------------------------------------------------------- Cartesian Forces: Max 0.010503014 RMS 0.003427424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017065 at pt 1 Maximum DWI gradient std dev = 0.027769569 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.24940 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225631 0.708466 -0.279032 2 1 0 -1.805058 1.217991 -1.066144 3 6 0 -1.226192 -0.707580 -0.278995 4 1 0 -1.806064 -1.216684 -1.066053 5 6 0 -0.389507 1.424395 0.525417 6 1 0 -0.255964 2.504872 0.380763 7 6 0 -0.390568 -1.424139 0.525415 8 1 0 -0.257857 -2.504717 0.380745 9 6 0 1.513765 -0.679785 -0.260874 10 6 0 1.514297 0.678718 -0.260801 11 1 0 1.305000 -1.247576 -1.179036 12 1 0 2.006510 -1.248188 0.541788 13 1 0 1.306031 1.246778 -1.178912 14 1 0 2.007432 1.246645 0.541953 15 1 0 -0.036131 1.040334 1.494332 16 1 0 -0.036842 -1.040357 1.494315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102223 0.000000 3 C 1.416046 2.159285 0.000000 4 H 2.159284 2.434675 1.102224 0.000000 5 C 1.363377 2.139966 2.427434 3.393333 0.000000 6 H 2.145380 2.479776 3.420010 4.283230 1.098266 7 C 2.427441 3.393330 1.363378 2.139961 2.848534 8 H 3.420005 4.283208 2.145375 2.479757 3.933978 9 C 3.071133 3.906993 2.740158 3.458010 2.944192 10 C 2.740150 3.457963 3.071226 3.907144 2.190580 11 H 3.322680 3.970418 2.740182 3.113267 3.593876 12 H 3.866391 4.816174 3.378802 4.137857 3.589411 13 H 2.740233 3.113265 3.322878 3.970707 2.410630 14 H 3.378809 4.137858 3.866429 4.816266 2.403578 15 H 2.160988 3.117163 2.759736 3.844784 1.100533 16 H 2.759775 3.844824 2.161000 3.117165 2.671729 6 7 8 9 10 6 H 0.000000 7 C 3.933976 0.000000 8 H 5.009589 1.098267 0.000000 9 C 3.699415 2.190616 2.623108 0.000000 10 C 2.623026 2.944258 3.699509 1.358503 0.000000 11 H 4.353211 2.410659 2.540834 1.099542 2.144195 12 H 4.385223 2.403583 2.594640 1.100066 2.144619 13 H 2.540711 3.594020 4.353388 2.144200 1.099543 14 H 2.594625 3.589397 4.385230 2.144614 1.100062 15 H 1.852899 2.671714 3.722449 2.905466 2.369617 16 H 3.722453 1.100535 1.852899 2.369616 2.905457 11 12 13 14 15 11 H 0.000000 12 H 1.858319 0.000000 13 H 2.494355 3.110681 0.000000 14 H 3.110684 2.494834 1.858316 0.000000 15 H 3.765642 3.212018 2.998375 2.264010 0.000000 16 H 2.998379 2.264020 3.765692 3.211919 2.080691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437693 3.7827713 2.4180149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9497533351 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000367 0.000001 -0.000122 Rot= 1.000000 0.000000 0.000035 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) = 0.108377399677 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0051 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=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571522 0.003600320 0.001175698 2 1 0.000428330 -0.000256414 -0.000492855 3 6 0.000573870 -0.003601885 0.001171031 4 1 0.000429173 0.000256231 -0.000493575 5 6 -0.016271029 0.005902123 0.005809060 6 1 -0.000743321 0.000370977 0.000419766 7 6 -0.016275224 -0.005887513 0.005810636 8 1 -0.000743220 -0.000369883 0.000420283 9 6 0.016609382 0.003979423 -0.006608119 10 6 0.016603959 -0.003994801 -0.006608950 11 1 -0.000729244 -0.000094663 0.000480431 12 1 -0.000739057 -0.000118358 0.000125926 13 1 -0.000730376 0.000094409 0.000481078 14 1 -0.000735360 0.000120436 0.000127056 15 1 0.000875411 -0.000106877 -0.000907538 16 1 0.000875184 0.000106475 -0.000909929 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609382 RMS 0.005352767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017164 at pt 19 Maximum DWI gradient std dev = 0.020552114 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225081 0.712053 -0.277842 2 1 0 -1.800581 1.215227 -1.072084 3 6 0 -1.225640 -0.711168 -0.277809 4 1 0 -1.801580 -1.213924 -1.071999 5 6 0 -0.405811 1.430338 0.531011 6 1 0 -0.266148 2.509749 0.386202 7 6 0 -0.406875 -1.430069 0.531009 8 1 0 -0.268042 -2.509585 0.386190 9 6 0 1.530368 -0.675672 -0.267444 10 6 0 1.530897 0.674592 -0.267371 11 1 0 1.296919 -1.249756 -1.175439 12 1 0 1.999848 -1.250554 0.544155 13 1 0 1.297942 1.248961 -1.175313 14 1 0 2.000788 1.249016 0.544315 15 1 0 -0.025781 1.038682 1.486347 16 1 0 -0.026491 -1.038705 1.486322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102364 0.000000 3 C 1.423221 2.161580 0.000000 4 H 2.161579 2.429151 1.102365 0.000000 5 C 1.356975 2.135784 2.431535 3.392630 0.000000 6 H 2.142946 2.481304 3.425761 4.283648 1.097999 7 C 2.431539 3.392626 1.356975 2.135780 2.860407 8 H 3.425757 4.283628 2.142940 2.481289 3.944990 9 C 3.085188 3.913843 2.756256 3.469711 2.970117 10 C 2.756252 3.469668 3.085277 3.913989 2.226971 11 H 3.318864 3.959966 2.731139 3.100432 3.604742 12 H 3.863634 4.809944 3.371993 4.130877 3.602020 13 H 2.731185 3.100426 3.319049 3.960241 2.418102 14 H 3.372017 4.130895 3.863683 4.810046 2.413456 15 H 2.158093 3.118758 2.759326 3.843544 1.100220 16 H 2.759356 3.843572 2.158100 3.118758 2.674449 6 7 8 9 10 6 H 0.000000 7 C 3.944988 0.000000 8 H 5.019334 1.097999 0.000000 9 C 3.715054 2.227005 2.650425 0.000000 10 C 2.650345 2.970179 3.715144 1.350263 0.000000 11 H 4.360708 2.418138 2.544593 1.099330 2.140665 12 H 4.393126 2.413444 2.598737 1.099816 2.141185 13 H 2.544464 3.604877 4.360878 2.140668 1.099330 14 H 2.598739 3.602015 4.393138 2.141184 1.099816 15 H 1.852601 2.674441 3.722799 2.904546 2.373043 16 H 3.722797 1.100219 1.852600 2.373036 2.904527 11 12 13 14 15 11 H 0.000000 12 H 1.857717 0.000000 13 H 2.498717 3.113971 0.000000 14 H 3.113976 2.499569 1.857717 0.000000 15 H 3.751211 3.198671 2.980083 2.244692 0.000000 16 H 2.980089 2.244684 3.751245 3.198578 2.077387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220519 3.7392101 2.3966269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7680645012 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000411 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000038 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) = 0.105392134789 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162589 0.003358387 0.000965581 2 1 0.000405994 -0.000284199 -0.000532071 3 6 0.000163456 -0.003358853 0.000961010 4 1 0.000406734 0.000283943 -0.000532713 5 6 -0.018314611 0.007127262 0.006978499 6 1 -0.001160841 0.000527897 0.000612638 7 6 -0.018319011 -0.007112245 0.006978714 8 1 -0.001161035 -0.000526963 0.000613132 9 6 0.019247634 0.003388059 -0.007618538 10 6 0.019244811 -0.003403797 -0.007617795 11 1 -0.000606069 -0.000102050 0.000420559 12 1 -0.000529742 -0.000133792 0.000060754 13 1 -0.000606929 0.000102180 0.000420785 14 1 -0.000528250 0.000134125 0.000060057 15 1 0.000797560 -0.000018153 -0.000885111 16 1 0.000797710 0.000018200 -0.000885501 ------------------------------------------------------------------- Cartesian Forces: Max 0.019247634 RMS 0.006096194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012542 at pt 45 Maximum DWI gradient std dev = 0.012456698 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74804 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225003 0.714919 -0.277009 2 1 0 -1.796903 1.212451 -1.077603 3 6 0 -1.225562 -0.714035 -0.276980 4 1 0 -1.797894 -1.211150 -1.077525 5 6 0 -0.421914 1.436649 0.537011 6 1 0 -0.279940 2.515669 0.393193 7 6 0 -0.422983 -1.436366 0.537009 8 1 0 -0.281837 -2.515495 0.393185 9 6 0 1.547331 -0.672694 -0.274118 10 6 0 1.547857 0.671600 -0.274045 11 1 0 1.291446 -1.251558 -1.172741 12 1 0 1.996326 -1.252568 0.545152 13 1 0 1.292463 1.250764 -1.172614 14 1 0 1.997278 1.251032 0.545306 15 1 0 -0.017804 1.038421 1.479325 16 1 0 -0.018514 -1.038444 1.479297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102524 0.000000 3 C 1.428954 2.163048 0.000000 4 H 2.163047 2.423602 1.102524 0.000000 5 C 1.352211 2.132566 2.435954 3.392770 0.000000 6 H 2.141265 2.482497 3.431373 4.284435 1.097782 7 C 2.435958 3.392766 1.352211 2.132562 2.873015 8 H 3.431370 4.284417 2.141261 2.482485 3.957240 9 C 3.100212 3.922150 2.773203 3.482230 2.997530 10 C 2.773200 3.482190 3.100298 3.922293 2.263429 11 H 3.316909 3.951999 2.725188 3.091071 3.617363 12 H 3.863149 4.806063 3.368454 4.126852 3.616607 13 H 2.725229 3.091064 3.317084 3.952262 2.428263 14 H 3.368488 4.126879 3.863203 4.806168 2.426317 15 H 2.155619 3.119833 2.759418 3.842756 1.099930 16 H 2.759441 3.842778 2.155625 3.119833 2.678940 6 7 8 9 10 6 H 0.000000 7 C 3.957237 0.000000 8 H 5.031165 1.097782 0.000000 9 C 3.734954 2.263462 2.680870 0.000000 10 C 2.680791 2.997589 3.735043 1.344294 0.000000 11 H 4.371888 2.428305 2.554385 1.099128 2.138209 12 H 4.405008 2.426294 2.609235 1.099571 2.138839 13 H 2.554248 3.617490 4.372054 2.138210 1.099129 14 H 2.609247 3.616606 4.405023 2.138838 1.099571 15 H 1.852204 2.678937 3.725551 2.907254 2.379109 16 H 3.725546 1.099929 1.852203 2.379098 2.907229 11 12 13 14 15 11 H 0.000000 12 H 1.856883 0.000000 13 H 2.502322 3.116540 0.000000 14 H 3.116543 2.503600 1.856883 0.000000 15 H 3.740534 3.190303 2.965581 2.231177 0.000000 16 H 2.965589 2.231156 3.740557 3.190213 2.076866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978676 3.6924497 2.3735160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5504234500 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000453 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000040 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) = 0.102239168240 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0048 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=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274395 0.002663709 0.000658975 2 1 0.000320024 -0.000277575 -0.000486631 3 6 -0.000273658 -0.002663840 0.000655272 4 1 0.000320673 0.000277379 -0.000487169 5 6 -0.018079706 0.007381167 0.007240130 6 1 -0.001519156 0.000625776 0.000760414 7 6 -0.018083869 -0.007366444 0.007240037 8 1 -0.001519557 -0.000624595 0.000760873 9 6 0.019519821 0.002367853 -0.007677793 10 6 0.019518248 -0.002383593 -0.007677678 11 1 -0.000342976 -0.000083912 0.000299200 12 1 -0.000193448 -0.000120272 -0.000049388 13 1 -0.000343550 0.000083946 0.000299388 14 1 -0.000192571 0.000120384 -0.000049732 15 1 0.000572146 0.000108480 -0.000742825 16 1 0.000571975 -0.000108463 -0.000743072 ------------------------------------------------------------------- Cartesian Forces: Max 0.019519821 RMS 0.006095709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0027953581 Current lowest Hessian eigenvalue = 0.0001582546 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007664 at pt 34 Maximum DWI gradient std dev = 0.009337434 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99735 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225308 0.717160 -0.276440 2 1 0 -1.794123 1.209718 -1.082536 3 6 0 -1.225867 -0.716275 -0.276414 4 1 0 -1.795107 -1.208418 -1.082463 5 6 0 -0.437753 1.443122 0.543223 6 1 0 -0.297555 2.522519 0.401732 7 6 0 -0.438825 -1.442826 0.543220 8 1 0 -0.299457 -2.522331 0.401729 9 6 0 1.564486 -0.670617 -0.280816 10 6 0 1.565011 0.669509 -0.280743 11 1 0 1.288848 -1.253001 -1.171061 12 1 0 1.996200 -1.254248 0.544738 13 1 0 1.289860 1.252208 -1.170932 14 1 0 1.997160 1.252710 0.544889 15 1 0 -0.012261 1.039607 1.473485 16 1 0 -0.012972 -1.039630 1.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102703 0.000000 3 C 1.433435 2.163838 0.000000 4 H 2.163838 2.418136 1.102703 0.000000 5 C 1.348744 2.130095 2.440476 3.393513 0.000000 6 H 2.140085 2.483186 3.436777 4.285486 1.097622 7 C 2.440479 3.393509 1.348744 2.130092 2.885948 8 H 3.436774 4.285470 2.140082 2.483176 3.970386 9 C 3.115909 3.931750 2.790729 3.495530 3.025870 10 C 2.790729 3.495493 3.115993 3.931890 2.299665 11 H 3.317056 3.946838 2.722546 3.085550 3.631665 12 H 3.865087 4.804758 3.368297 4.126003 3.633171 13 H 2.722583 3.085541 3.317223 3.947091 2.441192 14 H 3.368337 4.126037 3.865145 4.804864 2.442347 15 H 2.153530 3.120450 2.760092 3.842529 1.099662 16 H 2.760109 3.842545 2.153535 3.120451 2.685112 6 7 8 9 10 6 H 0.000000 7 C 3.970383 0.000000 8 H 5.044851 1.097622 0.000000 9 C 3.758881 2.299695 2.714590 0.000000 10 C 2.714511 3.025927 3.758970 1.340126 0.000000 11 H 4.386902 2.441238 2.570521 1.098946 2.136581 12 H 4.421056 2.442317 2.626505 1.099338 2.137331 13 H 2.570380 3.631787 4.387065 2.136582 1.098947 14 H 2.626524 3.633172 4.421073 2.137331 1.099338 15 H 1.851777 2.685111 3.730757 2.913515 2.387901 16 H 3.730749 1.099661 1.851776 2.387889 2.913486 11 12 13 14 15 11 H 0.000000 12 H 1.855887 0.000000 13 H 2.505209 3.118455 0.000000 14 H 3.118458 2.506959 1.855887 0.000000 15 H 3.733974 3.187202 2.955277 2.223843 0.000000 16 H 2.955288 2.223815 3.733990 3.187114 2.079237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722290 3.6433030 2.3491574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3026652763 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000040 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) = 0.991939077346E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0046 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=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584393 0.001939419 0.000422604 2 1 0.000213368 -0.000251321 -0.000398666 3 6 -0.000583601 -0.001939275 0.000419586 4 1 0.000213943 0.000251206 -0.000399123 5 6 -0.016683144 0.006969563 0.006862077 6 1 -0.001767785 0.000656518 0.000846738 7 6 -0.016687021 -0.006956067 0.006861875 8 1 -0.001768229 -0.000655149 0.000847122 9 6 0.018419343 0.001492792 -0.007182860 10 6 0.018418523 -0.001507508 -0.007182928 11 1 -0.000063058 -0.000059505 0.000168565 12 1 0.000137051 -0.000097448 -0.000152276 13 1 -0.000063459 0.000059398 0.000168711 14 1 0.000137594 0.000097299 -0.000152485 15 1 0.000330584 0.000223589 -0.000564406 16 1 0.000330283 -0.000223510 -0.000564535 ------------------------------------------------------------------- Cartesian Forces: Max 0.018419343 RMS 0.005687878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004247 at pt 34 Maximum DWI gradient std dev = 0.007202502 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24668 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225909 0.718890 -0.276038 2 1 0 -1.792319 1.207075 -1.086741 3 6 0 -1.226467 -0.718005 -0.276014 4 1 0 -1.793297 -1.205776 -1.086673 5 6 0 -0.453290 1.449570 0.549467 6 1 0 -0.318876 2.530075 0.411667 7 6 0 -0.454365 -1.449262 0.549464 8 1 0 -0.320783 -2.529870 0.411668 9 6 0 1.581695 -0.669187 -0.287464 10 6 0 1.582219 0.668066 -0.287390 11 1 0 1.289106 -1.254123 -1.170399 12 1 0 1.999393 -1.255620 0.543016 13 1 0 1.290114 1.253328 -1.170270 14 1 0 2.000357 1.254080 0.543164 15 1 0 -0.008917 1.042160 1.468847 16 1 0 -0.009632 -1.042182 1.468816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102898 0.000000 3 C 1.436896 2.164116 0.000000 4 H 2.164116 2.412852 1.102898 0.000000 5 C 1.346214 2.128139 2.444914 3.394619 0.000000 6 H 2.139167 2.483261 3.441897 4.286668 1.097518 7 C 2.444916 3.394615 1.346214 2.128137 2.898832 8 H 3.441895 4.286655 2.139165 2.483254 3.984030 9 C 3.132017 3.942483 2.808610 3.509592 3.054627 10 C 2.808611 3.509558 3.132099 3.942619 2.335460 11 H 3.319332 3.944575 2.723134 3.083919 3.647443 12 H 3.869382 4.806043 3.371352 4.128301 3.651541 13 H 2.723169 3.083911 3.319493 3.944821 2.456718 14 H 3.371397 4.128340 3.869440 4.806150 2.461431 15 H 2.151789 3.120697 2.761368 3.842904 1.099414 16 H 2.761380 3.842915 2.151793 3.120697 2.692743 6 7 8 9 10 6 H 0.000000 7 C 3.984026 0.000000 8 H 5.059945 1.097518 0.000000 9 C 3.786321 2.335488 2.751426 0.000000 10 C 2.751349 3.054681 3.786409 1.337253 0.000000 11 H 4.405530 2.456767 2.592723 1.098787 2.135516 12 H 4.441071 2.461396 2.650317 1.099123 2.136393 13 H 2.592577 3.647559 4.405690 2.135517 1.098787 14 H 2.650339 3.651542 4.441087 2.136393 1.099123 15 H 1.851377 2.692744 3.738219 2.922906 2.399173 16 H 3.738210 1.099414 1.851376 2.399160 2.922875 11 12 13 14 15 11 H 0.000000 12 H 1.854805 0.000000 13 H 2.507451 3.119815 0.000000 14 H 3.119817 2.509700 1.854805 0.000000 15 H 3.731407 3.189085 2.949070 2.222382 0.000000 16 H 2.949085 2.222351 3.731419 3.188998 2.084342 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461478 3.5926058 2.3240221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0323202522 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000036 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) = 0.963916349370E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0045 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=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759928 0.001346745 0.000282704 2 1 0.000109469 -0.000216382 -0.000298361 3 6 -0.000759074 -0.001346408 0.000280266 4 1 0.000109979 0.000216343 -0.000298749 5 6 -0.014811749 0.006198492 0.006130666 6 1 -0.001886897 0.000626666 0.000870006 7 6 -0.014815244 -0.006186587 0.006130477 8 1 -0.001887304 -0.000625197 0.000870306 9 6 0.016654082 0.000901501 -0.006416033 10 6 0.016653611 -0.000914728 -0.006416146 11 1 0.000164869 -0.000038209 0.000058379 12 1 0.000391662 -0.000074336 -0.000222853 13 1 0.000164579 0.000037974 0.000058493 14 1 0.000392016 0.000073995 -0.000222984 15 1 0.000140145 0.000303270 -0.000403055 16 1 0.000139784 -0.000303139 -0.000403117 ------------------------------------------------------------------- Cartesian Forces: Max 0.016654082 RMS 0.005093112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002106 at pt 34 Maximum DWI gradient std dev = 0.005665178 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.49604 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226751 0.720220 -0.275726 2 1 0 -1.791549 1.204557 -1.090130 3 6 0 -1.227308 -0.719334 -0.275705 4 1 0 -1.792522 -1.203259 -1.090066 5 6 0 -0.468521 1.455856 0.555613 6 1 0 -0.343478 2.538046 0.422730 7 6 0 -0.469600 -1.455535 0.555610 8 1 0 -0.345390 -2.537822 0.422735 9 6 0 1.598878 -0.668189 -0.294004 10 6 0 1.599402 0.667054 -0.293931 11 1 0 1.291967 -1.254977 -1.170659 12 1 0 2.005572 -1.256718 0.540194 13 1 0 1.292972 1.254179 -1.170528 14 1 0 2.006540 1.255172 0.540341 15 1 0 -0.007333 1.045891 1.465253 16 1 0 -0.008052 -1.045912 1.465221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103102 0.000000 3 C 1.439554 2.164027 0.000000 4 H 2.164028 2.407816 1.103102 0.000000 5 C 1.344321 2.126505 2.449143 3.395899 0.000000 6 H 2.138342 2.482710 3.446664 4.287848 1.097465 7 C 2.449144 3.395895 1.344321 2.126504 2.911391 8 H 3.446663 4.287836 2.138340 2.482704 3.997785 9 C 3.148364 3.954237 2.826708 3.524431 3.083432 10 C 2.826712 3.524400 3.148443 3.954371 2.370704 11 H 3.323589 3.945107 2.726647 3.085975 3.664416 12 H 3.875812 4.809778 3.377275 4.133536 3.671434 13 H 2.726681 3.085968 3.323745 3.945346 2.474489 14 H 3.377323 4.133580 3.875872 4.809884 2.483230 15 H 2.150361 3.120671 2.763204 3.843857 1.099186 16 H 2.763213 3.843864 2.150364 3.120671 2.701529 6 7 8 9 10 6 H 0.000000 7 C 3.997781 0.000000 8 H 5.075869 1.097465 0.000000 9 C 3.816595 2.370730 2.790954 0.000000 10 C 2.790878 3.083484 3.816682 1.335243 0.000000 11 H 4.427256 2.474540 2.620217 1.098653 2.134800 12 H 4.464535 2.483191 2.679934 1.098933 2.135799 13 H 2.620068 3.664528 4.427414 2.134800 1.098653 14 H 2.679960 3.671435 4.464551 2.135799 1.098933 15 H 1.851047 2.701532 3.747550 2.934786 2.412434 16 H 3.747540 1.099186 1.851046 2.412421 2.934753 11 12 13 14 15 11 H 0.000000 12 H 1.853713 0.000000 13 H 2.509156 3.120733 0.000000 14 H 3.120734 2.511890 1.853713 0.000000 15 H 3.732319 3.195235 2.946442 2.225970 0.000000 16 H 2.946459 2.225937 3.732326 3.195148 2.091803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204496 3.5410439 2.2984864 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7466939444 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 0.000030 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) = 0.938874039987E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 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=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849513 0.000910130 0.000213010 2 1 0.000019564 -0.000180126 -0.000204329 3 6 -0.000848647 -0.000909656 0.000211070 4 1 0.000020012 0.000180153 -0.000204655 5 6 -0.012844409 0.005299377 0.005269858 6 1 -0.001883050 0.000552077 0.000839813 7 6 -0.012847472 -0.005289125 0.005269728 8 1 -0.001883382 -0.000550606 0.000840033 9 6 0.014672026 0.000543962 -0.005558572 10 6 0.014671679 -0.000555563 -0.005558671 11 1 0.000317884 -0.000022574 -0.000019892 12 1 0.000551641 -0.000054051 -0.000256918 13 1 0.000317663 0.000022253 -0.000019801 14 1 0.000551881 0.000053594 -0.000257004 15 1 0.000017250 0.000343133 -0.000281824 16 1 0.000016873 -0.000342978 -0.000281844 ------------------------------------------------------------------- Cartesian Forces: Max 0.014672026 RMS 0.004444936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000823 at pt 34 Maximum DWI gradient std dev = 0.004649493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.74542 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227820 0.721241 -0.275451 2 1 0 -1.791856 1.202180 -1.092675 3 6 0 -1.228376 -0.720355 -0.275432 4 1 0 -1.792822 -1.200881 -1.092616 5 6 0 -0.483465 1.461893 0.561584 6 1 0 -0.370722 2.546127 0.434593 7 6 0 -0.484548 -1.461560 0.561581 8 1 0 -0.372639 -2.545882 0.434600 9 6 0 1.616021 -0.667468 -0.300401 10 6 0 1.616544 0.666320 -0.300328 11 1 0 1.297050 -1.255620 -1.171682 12 1 0 2.014291 -1.257574 0.536527 13 1 0 1.298053 1.254817 -1.171550 14 1 0 2.015263 1.256020 0.536673 15 1 0 -0.007010 1.050556 1.462442 16 1 0 -0.007735 -1.050575 1.462410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103310 0.000000 3 C 1.441595 2.163685 0.000000 4 H 2.163685 2.403061 1.103310 0.000000 5 C 1.342854 2.125066 2.453099 3.397227 0.000000 6 H 2.137519 2.481604 3.451030 4.288915 1.097452 7 C 2.453099 3.397223 1.342854 2.125065 2.923453 8 H 3.451028 4.288905 2.137518 2.481600 4.011317 9 C 3.164896 3.966977 2.844999 3.540105 3.112080 10 C 2.845004 3.540078 3.164974 3.967107 2.405383 11 H 3.329591 3.948210 2.732682 3.091369 3.682298 12 H 3.884109 4.815749 3.385672 4.141429 3.692548 13 H 2.732715 3.091363 3.329741 3.948442 2.494081 14 H 3.385723 4.141476 3.884169 4.815854 2.507318 15 H 2.149209 3.120462 2.765514 3.845310 1.098978 16 H 2.765520 3.845315 2.149211 3.120462 2.711144 6 7 8 9 10 6 H 0.000000 7 C 4.011313 0.000000 8 H 5.092009 1.097452 0.000000 9 C 3.848968 2.405408 2.832566 0.000000 10 C 2.832492 3.112129 3.849053 1.333788 0.000000 11 H 4.451388 2.494134 2.651939 1.098542 2.134288 12 H 4.490748 2.507276 2.714325 1.098769 2.135391 13 H 2.651789 3.682406 4.451544 2.134288 1.098542 14 H 2.714354 3.692549 4.490763 2.135391 1.098769 15 H 1.850809 2.711147 3.758258 2.948466 2.427123 16 H 3.758248 1.098978 1.850808 2.427109 2.948433 11 12 13 14 15 11 H 0.000000 12 H 1.852678 0.000000 13 H 2.510437 3.121320 0.000000 14 H 3.121320 2.513594 1.852678 0.000000 15 H 3.735991 3.204752 2.946664 2.233574 0.000000 16 H 2.946684 2.233539 3.735995 3.204667 2.101131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957160 3.4890656 2.2727929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4516668763 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 0.000021 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) = 0.916930967713E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0043 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=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903503 0.000606261 0.000185133 2 1 -0.000051891 -0.000146847 -0.000125865 3 6 -0.000902671 -0.000605679 0.000183617 4 1 -0.000051501 0.000146924 -0.000126136 5 6 -0.010970370 0.004410742 0.004415819 6 1 -0.001779726 0.000452273 0.000771085 7 6 -0.010972991 -0.004402048 0.004415752 8 1 -0.001779969 -0.000450881 0.000771236 9 6 0.012726390 0.000336549 -0.004715232 10 6 0.012726067 -0.000346574 -0.004715296 11 1 0.000401255 -0.000012052 -0.000066903 12 1 0.000628785 -0.000037332 -0.000261509 13 1 0.000401078 0.000011687 -0.000066830 14 1 0.000628949 0.000036825 -0.000261568 15 1 -0.000049768 0.000349435 -0.000201656 16 1 -0.000050135 -0.000349283 -0.000201647 ------------------------------------------------------------------- Cartesian Forces: Max 0.012726390 RMS 0.003816739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 34 Maximum DWI gradient std dev = 0.004178237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.99482 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229152 0.722028 -0.275172 2 1 0 -1.793258 1.199942 -1.094400 3 6 0 -1.229707 -0.721142 -0.275155 4 1 0 -1.794219 -1.198641 -1.094345 5 6 0 -0.498158 1.467630 0.567338 6 1 0 -0.399847 2.554031 0.446908 7 6 0 -0.499244 -1.467286 0.567335 8 1 0 -0.401768 -2.553764 0.446918 9 6 0 1.633165 -0.666924 -0.306636 10 6 0 1.633688 0.665762 -0.306563 11 1 0 1.303960 -1.256101 -1.173291 12 1 0 2.025121 -1.258216 0.532253 13 1 0 1.304960 1.255293 -1.173159 14 1 0 2.026095 1.256654 0.532397 15 1 0 -0.007532 1.055895 1.460141 16 1 0 -0.008262 -1.055913 1.460110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103518 0.000000 3 C 1.443170 2.163173 0.000000 4 H 2.163173 2.398583 1.103518 0.000000 5 C 1.341677 2.123750 2.456762 3.398525 0.000000 6 H 2.136675 2.480077 3.454968 4.289789 1.097468 7 C 2.456763 3.398521 1.341677 2.123749 2.934917 8 H 3.454967 4.289780 2.136674 2.480074 4.024352 9 C 3.181672 3.980721 2.863558 3.556708 3.140492 10 C 2.863564 3.556683 3.181747 3.980847 2.439562 11 H 3.337105 3.953623 2.740857 3.099717 3.700829 12 H 3.894046 4.823750 3.396213 4.151714 3.714621 13 H 2.740889 3.099713 3.337250 3.953848 2.515085 14 H 3.396266 4.151764 3.894106 4.823854 2.533296 15 H 2.148287 3.120136 2.768181 3.847153 1.098789 16 H 2.768185 3.847156 2.148288 3.120136 2.721270 6 7 8 9 10 6 H 0.000000 7 C 4.024348 0.000000 8 H 5.107796 1.097468 0.000000 9 C 3.882721 2.439585 2.875580 0.000000 10 C 2.875508 3.140540 3.882803 1.332686 0.000000 11 H 4.477177 2.515139 2.686729 1.098452 2.133893 12 H 4.518959 2.533251 2.752366 1.098631 2.135070 13 H 2.686579 3.700934 4.477330 2.133893 1.098452 14 H 2.752398 3.714621 4.518973 2.135070 1.098631 15 H 1.850666 2.721274 3.769839 2.963359 2.442754 16 H 3.769829 1.098789 1.850666 2.442741 2.963325 11 12 13 14 15 11 H 0.000000 12 H 1.851745 0.000000 13 H 2.511395 3.121665 0.000000 14 H 3.121665 2.514871 1.851745 0.000000 15 H 3.741698 3.216795 2.949010 2.244248 0.000000 16 H 2.949034 2.244213 3.741701 3.216710 2.111808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723267 3.4368772 2.2470571 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1513071277 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 0.000011 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) = 0.897980053146E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 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=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956425 0.000401974 0.000181792 2 1 -0.000104121 -0.000118396 -0.000065872 3 6 -0.000955657 -0.000401294 0.000180633 4 1 -0.000103785 0.000118507 -0.000066095 5 6 -0.009269643 0.003597482 0.003633168 6 1 -0.001607586 0.000345495 0.000679035 7 6 -0.009271835 -0.003590183 0.003633153 8 1 -0.001607744 -0.000344242 0.000679128 9 6 0.010941440 0.000215435 -0.003938804 10 6 0.010941117 -0.000224027 -0.003938833 11 1 0.000432248 -0.000005244 -0.000089186 12 1 0.000646419 -0.000024238 -0.000247057 13 1 0.000432100 0.000004868 -0.000089125 14 1 0.000646530 0.000023725 -0.000247099 15 1 -0.000081358 0.000332001 -0.000152433 16 1 -0.000081700 -0.000331863 -0.000152404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010941440 RMS 0.003243279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004260962 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24424 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230829 0.722642 -0.274850 2 1 0 -1.795760 1.197833 -1.095369 3 6 0 -1.231383 -0.721754 -0.274835 4 1 0 -1.796714 -1.196530 -1.095318 5 6 0 -0.512631 1.473035 0.572850 6 1 0 -0.430052 2.561520 0.459336 7 6 0 -0.513721 -1.472680 0.572847 8 1 0 -0.431977 -2.561230 0.459347 9 6 0 1.650392 -0.666494 -0.312698 10 6 0 1.650914 0.665319 -0.312625 11 1 0 1.312362 -1.256462 -1.175318 12 1 0 2.037729 -1.258674 0.527562 13 1 0 1.313359 1.255647 -1.175185 14 1 0 2.038705 1.257102 0.527705 15 1 0 -0.008631 1.061667 1.458132 16 1 0 -0.009368 -1.061683 1.458101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103724 0.000000 3 C 1.444395 2.162548 0.000000 4 H 2.162548 2.394363 1.103724 0.000000 5 C 1.340706 2.122524 2.460136 3.399740 0.000000 6 H 2.135825 2.478287 3.458472 4.290415 1.097500 7 C 2.460136 3.399736 1.340706 2.122523 2.945715 8 H 3.458471 4.290408 2.135824 2.478285 4.036667 9 C 3.198838 3.995529 2.882553 3.574349 3.168667 10 C 2.882560 3.574328 3.198911 3.995651 2.473337 11 H 3.345970 3.961109 2.750895 3.110683 3.719791 12 H 3.905502 4.833629 3.408697 4.164199 3.737462 13 H 2.750925 3.110681 3.346110 3.961327 2.537149 14 H 3.408752 4.164253 3.905562 4.833731 2.560855 15 H 2.147541 3.119734 2.771080 3.849260 1.098620 16 H 2.771082 3.849262 2.147542 3.119734 2.731618 6 7 8 9 10 6 H 0.000000 7 C 4.036664 0.000000 8 H 5.122750 1.097500 0.000000 9 C 3.917188 2.473359 2.919303 0.000000 10 C 2.919233 3.168713 3.917268 1.331814 0.000000 11 H 4.503898 2.537205 2.723466 1.098381 2.133565 12 H 4.548460 2.560809 2.792982 1.098519 2.134781 13 H 2.723316 3.719893 4.504047 2.133566 1.098381 14 H 2.793017 3.737462 4.548472 2.134781 1.098519 15 H 1.850608 2.731622 3.781822 2.979050 2.459016 16 H 3.781813 1.098620 1.850608 2.459005 2.979016 11 12 13 14 15 11 H 0.000000 12 H 1.850936 0.000000 13 H 2.512109 3.121837 0.000000 14 H 3.121837 2.515777 1.850936 0.000000 15 H 3.748841 3.230718 2.952905 2.257315 0.000000 16 H 2.952932 2.257280 3.748842 3.230635 2.123350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505384 3.3844907 2.2212993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8480331968 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000522 0.000000 0.000111 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) = 0.881797688254E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 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=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025456 0.000267048 0.000193968 2 1 -0.000138656 -0.000094930 -0.000023383 3 6 -0.001024772 -0.000266273 0.000193099 4 1 -0.000138371 0.000095060 -0.000023563 5 6 -0.007764701 0.002880347 0.002943201 6 1 -0.001396895 0.000245669 0.000576335 7 6 -0.007766489 -0.002874266 0.002943219 8 1 -0.001396980 -0.000244586 0.000576385 9 6 0.009364985 0.000141975 -0.003250377 10 6 0.009364665 -0.000149307 -0.003250378 11 1 0.000429362 -0.000000903 -0.000094558 12 1 0.000627273 -0.000014595 -0.000222751 13 1 0.000429238 0.000000538 -0.000094508 14 1 0.000627344 0.000014103 -0.000222781 15 1 -0.000095119 0.000299964 -0.000121976 16 1 -0.000095428 -0.000299843 -0.000121932 ------------------------------------------------------------------- Cartesian Forces: Max 0.009364985 RMS 0.002737200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004764243 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49367 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232980 0.723124 -0.274444 2 1 0 -1.799351 1.195845 -1.095666 3 6 0 -1.233533 -0.722234 -0.274430 4 1 0 -1.800299 -1.194538 -1.095619 5 6 0 -0.526899 1.478069 0.578090 6 1 0 -0.460543 2.568405 0.471542 7 6 0 -0.527991 -1.477703 0.578087 8 1 0 -0.462470 -2.568090 0.471554 9 6 0 1.667806 -0.666142 -0.318577 10 6 0 1.668327 0.664953 -0.318504 11 1 0 1.322015 -1.256731 -1.177618 12 1 0 2.051897 -1.258977 0.522592 13 1 0 1.323009 1.255907 -1.177483 14 1 0 2.052874 1.257393 0.522735 15 1 0 -0.010203 1.067647 1.456278 16 1 0 -0.010947 -1.067660 1.456247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103923 0.000000 3 C 1.445359 2.161853 0.000000 4 H 2.161853 2.390383 1.103923 0.000000 5 C 1.339891 2.121378 2.463221 3.400836 0.000000 6 H 2.134998 2.476382 3.461545 4.290767 1.097537 7 C 2.463221 3.400833 1.339891 2.121378 2.955772 8 H 3.461544 4.290762 2.134997 2.476381 4.048074 9 C 3.216608 4.011489 2.902216 3.593153 3.196620 10 C 2.902225 3.593135 3.216679 4.011606 2.506801 11 H 3.356121 3.970488 2.762654 3.124010 3.739000 12 H 3.918470 4.845309 3.423067 4.178777 3.760942 13 H 2.762684 3.124010 3.356257 3.970698 2.559991 14 H 3.423124 4.178834 3.918529 4.845409 2.589786 15 H 2.146922 3.119279 2.774087 3.851506 1.098469 16 H 2.774088 3.851507 2.146923 3.119279 2.741916 6 7 8 9 10 6 H 0.000000 7 C 4.048072 0.000000 8 H 5.136495 1.097537 0.000000 9 C 3.951765 2.506823 2.963070 0.000000 10 C 2.963003 3.196664 3.951842 1.331095 0.000000 11 H 4.530883 2.560049 2.761126 1.098324 2.133279 12 H 4.578625 2.589738 2.835212 1.098428 2.134496 13 H 2.760976 3.739098 4.531028 2.133279 1.098325 14 H 2.835249 3.760941 4.578635 2.134496 1.098428 15 H 1.850618 2.741920 3.793786 2.995304 2.475778 16 H 3.793778 1.098469 1.850617 2.475768 2.995271 11 12 13 14 15 11 H 0.000000 12 H 1.850256 0.000000 13 H 2.512638 3.121887 0.000000 14 H 3.121886 2.516370 1.850256 0.000000 15 H 3.756986 3.246106 2.957972 2.272399 0.000000 16 H 2.958002 2.272364 3.756986 3.246025 2.135307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305606 3.3317931 2.1954817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5430617617 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000483 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000010 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) = 0.868102069732E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0041 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=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113705 0.000177876 0.000215646 2 1 -0.000158714 -0.000075688 0.000004644 3 6 -0.001113111 -0.000177008 0.000215007 4 1 -0.000158477 0.000075826 0.000004499 5 6 -0.006452115 0.002260027 0.002346906 6 1 -0.001173172 0.000161519 0.000472495 7 6 -0.006453531 -0.002254995 0.002346939 8 1 -0.001173203 -0.000160617 0.000472516 9 6 0.008004096 0.000095067 -0.002653783 10 6 0.008003796 -0.000101315 -0.002653765 11 1 0.000407366 0.000001827 -0.000089666 12 1 0.000588415 -0.000007996 -0.000194913 13 1 0.000407262 -0.000002168 -0.000089625 14 1 0.000588456 0.000007539 -0.000194934 15 1 -0.000101548 0.000260134 -0.000101010 16 1 -0.000101816 -0.000260027 -0.000100958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004096 RMS 0.002300173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005448143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74309 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235773 0.723507 -0.273909 2 1 0 -1.804031 1.193979 -1.095375 3 6 0 -1.236325 -0.722615 -0.273897 4 1 0 -1.804973 -1.192668 -1.095333 5 6 0 -0.540944 1.482684 0.583018 6 1 0 -0.490553 2.574546 0.483199 7 6 0 -0.542039 -1.482306 0.583015 8 1 0 -0.492483 -2.574208 0.483211 9 6 0 1.685517 -0.665845 -0.324256 10 6 0 1.686038 0.664642 -0.324182 11 1 0 1.332761 -1.256928 -1.180064 12 1 0 2.067506 -1.259153 0.517445 13 1 0 1.333753 1.256096 -1.179929 14 1 0 2.068484 1.257557 0.517587 15 1 0 -0.012255 1.073615 1.454507 16 1 0 -0.013005 -1.073627 1.454477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104114 0.000000 3 C 1.446123 2.161123 0.000000 4 H 2.161123 2.386648 1.104114 0.000000 5 C 1.339201 2.120317 2.466009 3.401785 0.000000 6 H 2.134223 2.474487 3.464194 4.290846 1.097573 7 C 2.466009 3.401782 1.339201 2.120317 2.964990 8 H 3.464193 4.290842 2.134223 2.474486 4.058408 9 C 3.235239 4.028712 2.922827 3.613257 3.224352 10 C 2.922836 3.613242 3.235307 4.028825 2.540009 11 H 3.367582 3.981656 2.776118 3.139536 3.758284 12 H 3.933044 4.858790 3.439388 4.195422 3.784967 13 H 2.776146 3.139538 3.367713 3.981860 2.583372 14 H 3.439446 4.195481 3.933101 4.858887 2.619938 15 H 2.146391 3.118790 2.777079 3.853773 1.098336 16 H 2.777080 3.853772 2.146392 3.118790 2.751887 6 7 8 9 10 6 H 0.000000 7 C 4.058406 0.000000 8 H 5.148754 1.097573 0.000000 9 C 3.985900 2.540030 3.006249 0.000000 10 C 3.006184 3.224394 3.985974 1.330488 0.000000 11 H 4.557533 2.583431 2.798790 1.098282 2.133019 12 H 4.608913 2.619889 2.878208 1.098357 2.134207 13 H 2.798642 3.758379 4.557674 2.133019 1.098282 14 H 2.878248 3.784965 4.608921 2.134207 1.098357 15 H 1.850676 2.751891 3.805345 3.012001 2.493028 16 H 3.805338 1.098336 1.850676 2.493021 3.011968 11 12 13 14 15 11 H 0.000000 12 H 1.849700 0.000000 13 H 2.513024 3.121849 0.000000 14 H 3.121849 2.516710 1.849700 0.000000 15 H 3.765828 3.262713 2.963998 2.289350 0.000000 16 H 2.964033 2.289317 3.765828 3.262633 2.147242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126054 3.2786248 2.1695447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2369538573 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000424 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000018 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) = 0.856585406988E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0040 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=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214495 0.000117862 0.000241087 2 1 -0.000168556 -0.000059670 0.000022114 3 6 -0.001213989 -0.000116907 0.000240620 4 1 -0.000168363 0.000059809 0.000022001 5 6 -0.005319685 0.001731383 0.001838206 6 1 -0.000955803 0.000097074 0.000374456 7 6 -0.005320772 -0.001727245 0.001838242 8 1 -0.000955796 -0.000096347 0.000374458 9 6 0.006846541 0.000063645 -0.002144652 10 6 0.006846270 -0.000068975 -0.002144621 11 1 0.000376275 0.000003472 -0.000079244 12 1 0.000540833 -0.000003818 -0.000167204 13 1 0.000376189 -0.000003784 -0.000079210 14 1 0.000540853 0.000003400 -0.000167218 15 1 -0.000104640 0.000217113 -0.000084546 16 1 -0.000104864 -0.000217013 -0.000084490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846541 RMS 0.001929236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006076970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99250 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239397 0.723813 -0.273199 2 1 0 -1.809835 1.192254 -1.094554 3 6 0 -1.239947 -0.722918 -0.273188 4 1 0 -1.810771 -1.190939 -1.094515 5 6 0 -0.554711 1.486817 0.587572 6 1 0 -0.519369 2.579852 0.494001 7 6 0 -0.555809 -1.486429 0.587569 8 1 0 -0.521301 -2.579492 0.494014 9 6 0 1.703621 -0.665591 -0.329702 10 6 0 1.704141 0.664374 -0.329628 11 1 0 1.344501 -1.257070 -1.182544 12 1 0 2.084487 -1.259230 0.512201 13 1 0 1.345490 1.256228 -1.182407 14 1 0 2.085465 1.257621 0.512343 15 1 0 -0.014824 1.079348 1.452777 16 1 0 -0.015580 -1.079357 1.452749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104292 0.000000 3 C 1.446732 2.160394 0.000000 4 H 2.160394 2.383194 1.104292 0.000000 5 C 1.338617 2.119351 2.468478 3.402569 0.000000 6 H 2.133522 2.472698 3.466425 4.290684 1.097602 7 C 2.468478 3.402567 1.338617 2.119351 2.973246 8 H 3.466425 4.290681 2.133522 2.472698 4.067522 9 C 3.254995 4.047340 2.944669 3.634815 3.251818 10 C 2.944679 3.634803 3.255061 4.047449 2.572952 11 H 3.380434 3.994592 2.791347 3.157192 3.777463 12 H 3.949369 4.874134 3.457792 4.214170 3.809439 13 H 2.791374 3.157196 3.380560 3.994788 2.607060 14 H 3.457852 4.214232 3.949426 4.874228 2.651174 15 H 2.145922 3.118287 2.779937 3.855947 1.098222 16 H 2.779937 3.855946 2.145922 3.118287 2.761240 6 7 8 9 10 6 H 0.000000 7 C 4.067521 0.000000 8 H 5.159345 1.097602 0.000000 9 C 4.019089 2.572973 3.048246 0.000000 10 C 3.048184 3.251858 4.019159 1.329965 0.000000 11 H 4.583316 2.607121 2.835641 1.098250 2.132780 12 H 4.638852 2.651125 2.921224 1.098302 2.133915 13 H 2.835494 3.777555 4.583453 2.132780 1.098250 14 H 2.921266 3.809436 4.638858 2.133914 1.098302 15 H 1.850765 2.761243 3.816131 3.029042 2.510780 16 H 3.816125 1.098222 1.850765 2.510774 3.029011 11 12 13 14 15 11 H 0.000000 12 H 1.849255 0.000000 13 H 2.513298 3.121753 0.000000 14 H 3.121753 2.516852 1.849255 0.000000 15 H 3.775119 3.280356 2.970848 2.308118 0.000000 16 H 2.970887 2.308087 3.775118 3.280278 2.158705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0969059 3.2248623 2.1434406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9301526008 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000346 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000025 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) = 0.846932864953E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0040 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=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315899 0.000076330 0.000264799 2 1 -0.000172563 -0.000046127 0.000032924 3 6 -0.001315474 -0.000075297 0.000264459 4 1 -0.000172406 0.000046264 0.000032834 5 6 -0.004354004 0.001289451 0.001409681 6 1 -0.000758313 0.000052550 0.000287183 7 6 -0.004354807 -0.001286068 0.001409715 8 1 -0.000758282 -0.000051979 0.000287174 9 6 0.005872427 0.000041898 -0.001715488 10 6 0.005872185 -0.000046457 -0.001715449 11 1 0.000342194 0.000004349 -0.000066347 12 1 0.000491030 -0.000001359 -0.000141485 13 1 0.000342125 -0.000004630 -0.000066319 14 1 0.000491035 0.000000982 -0.000141493 15 1 -0.000104533 0.000174184 -0.000071121 16 1 -0.000104716 -0.000174090 -0.000071066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872427 RMS 0.001619724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006458097 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24189 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244037 0.724058 -0.272272 2 1 0 -1.816854 1.190704 -1.093211 3 6 0 -1.244586 -0.723160 -0.272262 4 1 0 -1.817785 -1.189383 -1.093174 5 6 0 -0.568109 1.490407 0.591674 6 1 0 -0.546370 2.584283 0.503695 7 6 0 -0.569209 -1.490008 0.591672 8 1 0 -0.548302 -2.583902 0.503707 9 6 0 1.722177 -0.665370 -0.334867 10 6 0 1.722696 0.664139 -0.334793 11 1 0 1.357152 -1.257169 -1.184947 12 1 0 2.102778 -1.259234 0.506944 13 1 0 1.358138 1.256317 -1.184810 14 1 0 2.103757 1.257611 0.507085 15 1 0 -0.017898 1.084616 1.451024 16 1 0 -0.018661 -1.084622 1.450997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104453 0.000000 3 C 1.447218 2.159704 0.000000 4 H 2.159704 2.380086 1.104453 0.000000 5 C 1.338123 2.118496 2.470604 3.403186 0.000000 6 H 2.132909 2.471093 3.468255 4.290342 1.097624 7 C 2.470604 3.403184 1.338123 2.118496 2.980415 8 H 3.468255 4.290340 2.132909 2.471093 4.075306 9 C 3.276104 4.067535 2.967986 3.657998 3.278912 10 C 2.967997 3.657989 3.276167 4.067639 2.605541 11 H 3.394764 4.009340 2.808416 3.176986 3.796338 12 H 3.967593 4.891442 3.478417 4.235099 3.834233 13 H 2.808441 3.176991 3.394886 4.009530 2.630802 14 H 3.478477 4.235164 3.967649 4.891533 2.683321 15 H 2.145500 3.117792 2.782540 3.857927 1.098126 16 H 2.782540 3.857927 2.145500 3.117792 2.769676 6 7 8 9 10 6 H 0.000000 7 C 4.075305 0.000000 8 H 5.168185 1.097624 0.000000 9 C 4.050893 2.605561 3.088534 0.000000 10 C 3.088475 3.278950 4.050960 1.329509 0.000000 11 H 4.607783 2.630865 2.870980 1.098228 2.132559 12 H 4.668042 2.683272 2.963609 1.098261 2.133623 13 H 2.870835 3.796427 4.607916 2.132560 1.098229 14 H 2.963653 3.834229 4.668046 2.133622 1.098260 15 H 1.850869 2.769678 3.825801 3.046263 2.528955 16 H 3.825797 1.098126 1.850869 2.528952 3.046233 11 12 13 14 15 11 H 0.000000 12 H 1.848907 0.000000 13 H 2.513487 3.121621 0.000000 14 H 3.121620 2.516846 1.848907 0.000000 15 H 3.784582 3.298816 2.978352 2.328598 0.000000 16 H 2.978394 2.328568 3.784581 3.298740 2.169238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836988 3.1704992 2.1171611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6234202278 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000032 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) = 0.838835774451E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0039 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=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405120 0.000046920 0.000282838 2 1 -0.000174219 -0.000034716 0.000040275 3 6 -0.001404762 -0.000045828 0.000282585 4 1 -0.000174094 0.000034850 0.000040204 5 6 -0.003542504 0.000930322 0.001054041 6 1 -0.000589062 0.000025235 0.000213805 7 6 -0.003543074 -0.000927569 0.001054071 8 1 -0.000589023 -0.000024797 0.000213792 9 6 0.005060049 0.000026603 -0.001358141 10 6 0.005059843 -0.000030521 -0.001358100 11 1 0.000308532 0.000004683 -0.000052850 12 1 0.000442772 0.000000012 -0.000118643 13 1 0.000308475 -0.000004935 -0.000052827 14 1 0.000442767 -0.000000351 -0.000118646 15 1 -0.000100218 0.000134092 -0.000061227 16 1 -0.000100361 -0.000134002 -0.000061176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060049 RMS 0.001366199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006479236 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49125 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249838 0.724254 -0.271102 2 1 0 -1.825236 1.189362 -1.091296 3 6 0 -1.250385 -0.723351 -0.271093 4 1 0 -1.826161 -1.188034 -1.091262 5 6 0 -0.581014 1.493406 0.595238 6 1 0 -0.571095 2.587848 0.512110 7 6 0 -0.582115 -1.492998 0.595236 8 1 0 -0.573027 -2.587448 0.512122 9 6 0 1.741184 -0.665179 -0.339687 10 6 0 1.741702 0.663933 -0.339613 11 1 0 1.370615 -1.257239 -1.187164 12 1 0 2.122287 -1.259185 0.501757 13 1 0 1.371599 1.256376 -1.187026 14 1 0 2.123266 1.257547 0.501898 15 1 0 -0.021355 1.089214 1.449124 16 1 0 -0.022123 -1.089218 1.449098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104593 0.000000 3 C 1.447605 2.159087 0.000000 4 H 2.159087 2.377396 1.104593 0.000000 5 C 1.337709 2.117765 2.472367 3.403645 0.000000 6 H 2.132392 2.469725 3.469709 4.289905 1.097639 7 C 2.472367 3.403644 1.337709 2.117765 2.986405 8 H 3.469709 4.289903 2.132392 2.469725 4.081708 9 C 3.298703 4.089449 2.992921 3.682960 3.305477 10 C 2.992932 3.682954 3.298763 4.089549 2.637609 11 H 3.410609 4.025979 2.827342 3.198963 3.814690 12 H 3.987802 4.910818 3.501333 4.258288 3.859188 13 H 2.827366 3.198970 3.410726 4.026162 2.654307 14 H 3.501394 4.258354 3.987856 4.910906 2.716150 15 H 2.145121 3.117330 2.784789 3.859630 1.098049 16 H 2.784789 3.859630 2.145121 3.117330 2.776938 6 7 8 9 10 6 H 0.000000 7 C 4.081707 0.000000 8 H 5.175296 1.097639 0.000000 9 C 4.080977 2.637629 3.126703 0.000000 10 C 3.126646 3.305514 4.081041 1.329111 0.000000 11 H 4.630600 2.654371 2.904268 1.098214 2.132357 12 H 4.696177 2.716100 3.004847 1.098230 2.133337 13 H 2.904125 3.814776 4.630729 2.132358 1.098214 14 H 3.004893 3.859184 4.696178 2.133337 1.098230 15 H 1.850976 2.776940 3.834078 3.063377 2.547315 16 H 3.834074 1.098049 1.850976 2.547315 3.063348 11 12 13 14 15 11 H 0.000000 12 H 1.848640 0.000000 13 H 2.513615 3.121469 0.000000 14 H 3.121468 2.516732 1.848640 0.000000 15 H 3.793867 3.317782 2.986226 2.350525 0.000000 16 H 2.986273 2.350497 3.793866 3.317708 2.178432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731749 3.1157022 2.0907546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3180644340 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000040 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) = 0.832003534240E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0039 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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472094 0.000026143 0.000293936 2 1 -0.000175507 -0.000025416 0.000046317 3 6 -0.001471800 -0.000025008 0.000293749 4 1 -0.000175408 0.000025548 0.000046261 5 6 -0.002872947 0.000649604 0.000763842 6 1 -0.000451643 0.000010587 0.000155396 7 6 -0.002873327 -0.000647368 0.000763863 8 1 -0.000451602 -0.000010254 0.000155382 9 6 0.004388411 0.000015828 -0.001064727 10 6 0.004388238 -0.000019216 -0.001064684 11 1 0.000276990 0.000004667 -0.000039847 12 1 0.000398267 0.000000772 -0.000099077 13 1 0.000276944 -0.000004891 -0.000039828 14 1 0.000398256 -0.000001076 -0.000099078 15 1 -0.000091335 0.000099222 -0.000055775 16 1 -0.000091444 -0.000099139 -0.000055730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388411 RMS 0.001162499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006159160 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74058 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256867 0.724411 -0.269673 2 1 0 -1.835141 1.188253 -1.088719 3 6 0 -1.257414 -0.723503 -0.269665 4 1 0 -1.836061 -1.186917 -1.088688 5 6 0 -0.593299 1.495808 0.598180 6 1 0 -0.593311 2.590610 0.519183 7 6 0 -0.594402 -1.495390 0.598178 8 1 0 -0.595243 -2.590193 0.519194 9 6 0 1.760583 -0.665012 -0.344096 10 6 0 1.761100 0.663751 -0.344022 11 1 0 1.384746 -1.257289 -1.189088 12 1 0 2.142880 -1.259099 0.496722 13 1 0 1.385728 1.256415 -1.188949 14 1 0 2.143858 1.257446 0.496864 15 1 0 -0.024943 1.093011 1.446890 16 1 0 -0.025716 -1.093012 1.446866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104711 0.000000 3 C 1.447914 2.158571 0.000000 4 H 2.158571 2.375170 1.104711 0.000000 5 C 1.337365 2.117166 2.473770 3.403968 0.000000 6 H 2.131972 2.468623 3.470830 4.289452 1.097649 7 C 2.473770 3.403967 1.337365 2.117165 2.991197 8 H 3.470830 4.289450 2.131971 2.468623 4.086764 9 C 3.322807 4.113185 3.019481 3.709805 3.331334 10 C 3.019493 3.709802 3.322865 4.113280 2.668944 11 H 3.427911 4.044554 2.848030 3.223140 3.832301 12 H 4.009982 4.932323 3.526501 4.283773 3.884132 13 H 2.848053 3.223149 3.428025 4.044731 2.677254 14 H 3.526562 4.283841 4.010034 4.932407 2.749384 15 H 2.144783 3.116922 2.786623 3.861008 1.097990 16 H 2.786622 3.861007 2.144783 3.116922 2.782877 6 7 8 9 10 6 H 0.000000 7 C 4.086764 0.000000 8 H 5.180804 1.097649 0.000000 9 C 4.109154 2.668963 3.162516 0.000000 10 C 3.162461 3.331369 4.109215 1.328764 0.000000 11 H 4.651583 2.677319 2.935169 1.098206 2.132176 12 H 4.723082 2.749335 3.044607 1.098210 2.133063 13 H 2.935028 3.832384 4.651708 2.132176 1.098206 14 H 3.044654 3.884126 4.723081 2.133063 1.098210 15 H 1.851077 2.782879 3.840814 3.079996 2.565459 16 H 3.840811 1.097990 1.851077 2.565461 3.079969 11 12 13 14 15 11 H 0.000000 12 H 1.848439 0.000000 13 H 2.513703 3.121310 0.000000 14 H 3.121309 2.516545 1.848439 0.000000 15 H 3.802566 3.336869 2.994051 2.373454 0.000000 16 H 2.994101 2.373429 3.802565 3.336796 2.186023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654136 3.0608118 2.0643221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0158532216 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826175249107E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0039 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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001511792 0.000012149 0.000299442 2 1 -0.000176916 -0.000018286 0.000052158 3 6 -0.001511549 -0.000010994 0.000299302 4 1 -0.000176840 0.000018416 0.000052113 5 6 -0.002331814 0.000440353 0.000530849 6 1 -0.000345334 0.000003733 0.000111008 7 6 -0.002332053 -0.000438536 0.000530865 8 1 -0.000345296 -0.000003480 0.000110996 9 6 0.003837727 0.000008271 -0.000827560 10 6 0.003837581 -0.000011226 -0.000827516 11 1 0.000248262 0.000004481 -0.000027909 12 1 0.000358763 0.000001233 -0.000082911 13 1 0.000248225 -0.000004681 -0.000027893 14 1 0.000358750 -0.000001506 -0.000082910 15 1 -0.000078817 0.000071230 -0.000055036 16 1 -0.000078897 -0.000071158 -0.000054997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837727 RMS 0.001001634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005656058 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 3.98991 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265106 0.724537 -0.267986 2 1 0 -1.846690 1.187374 -1.085382 3 6 0 -1.265651 -0.723622 -0.267978 4 1 0 -1.847605 -1.186031 -1.085353 5 6 0 -0.604866 1.497652 0.600439 6 1 0 -0.613030 2.592680 0.524943 7 6 0 -0.605969 -1.497225 0.600437 8 1 0 -0.614961 -2.592247 0.524953 9 6 0 1.780266 -0.664868 -0.348039 10 6 0 1.780782 0.663592 -0.347965 11 1 0 1.399353 -1.257327 -1.190623 12 1 0 2.164392 -1.258990 0.491902 13 1 0 1.400333 1.256441 -1.190484 14 1 0 2.165370 1.257320 0.492044 15 1 0 -0.028341 1.095985 1.444108 16 1 0 -0.029118 -1.095983 1.444085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104806 0.000000 3 C 1.448159 2.158162 0.000000 4 H 2.158162 2.373405 1.104806 0.000000 5 C 1.337081 2.116694 2.474842 3.404181 0.000000 6 H 2.131641 2.467781 3.471670 4.289042 1.097657 7 C 2.474842 3.404181 1.337081 2.116694 2.994877 8 H 3.471670 4.289041 2.131641 2.467781 4.090608 9 C 3.348304 4.138754 3.047535 3.738541 3.356331 10 C 3.047547 3.738540 3.348360 4.138845 2.699341 11 H 3.446503 4.065025 2.870254 3.249446 3.848987 12 H 4.034013 4.955936 3.553763 4.311517 3.908919 13 H 2.870276 3.249457 3.446613 4.065197 2.699335 14 H 3.553824 4.311587 4.034063 4.956018 2.782753 15 H 2.144487 3.116579 2.788036 3.862058 1.097950 16 H 2.788036 3.862058 2.144487 3.116579 2.787501 6 7 8 9 10 6 H 0.000000 7 C 4.090607 0.000000 8 H 5.184927 1.097657 0.000000 9 C 4.135405 2.699360 3.195937 0.000000 10 C 3.195885 3.356364 4.135463 1.328460 0.000000 11 H 4.670696 2.699401 2.963558 1.098203 2.132015 12 H 4.748739 2.782704 3.082770 1.098197 2.132804 13 H 2.963419 3.849068 4.670817 2.132016 1.098203 14 H 3.082819 3.908912 4.748735 2.132804 1.098197 15 H 1.851167 2.787503 3.846040 3.095715 2.582908 16 H 3.846038 1.097950 1.851167 2.582913 3.095688 11 12 13 14 15 11 H 0.000000 12 H 1.848291 0.000000 13 H 2.513768 3.121154 0.000000 14 H 3.121154 2.516311 1.848291 0.000000 15 H 3.810275 3.355694 3.001321 2.396836 0.000000 16 H 3.001375 2.396813 3.810273 3.355621 2.191968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603365 3.0062782 2.0379925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7186555376 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000058 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821129057074E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0039 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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001524590 0.000003791 0.000301986 2 1 -0.000178004 -0.000013272 0.000058163 3 6 -0.001524391 -0.000002633 0.000301882 4 1 -0.000177945 0.000013402 0.000058127 5 6 -0.001903118 0.000292112 0.000346022 6 1 -0.000266182 0.000000839 0.000078279 7 6 -0.001903257 -0.000290628 0.000346035 8 1 -0.000266149 -0.000000644 0.000078268 9 6 0.003389158 0.000002964 -0.000638817 10 6 0.003389033 -0.000005566 -0.000638773 11 1 0.000222507 0.000004277 -0.000017235 12 1 0.000324781 0.000001582 -0.000070051 13 1 0.000222477 -0.000004456 -0.000017221 14 1 0.000324766 -0.000001828 -0.000070048 15 1 -0.000064513 0.000050593 -0.000058326 16 1 -0.000064572 -0.000050532 -0.000058291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389158 RMS 0.000876037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005185885 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23923 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274452 0.724639 -0.266045 2 1 0 -1.859916 1.186701 -1.081209 3 6 0 -1.274996 -0.723717 -0.266038 4 1 0 -1.860827 -1.185348 -1.081182 5 6 0 -0.615660 1.499025 0.601987 6 1 0 -0.630460 2.594192 0.529478 7 6 0 -0.616764 -1.498590 0.601985 8 1 0 -0.632390 -2.593746 0.529488 9 6 0 1.800105 -0.664743 -0.351488 10 6 0 1.800621 0.663452 -0.351414 11 1 0 1.414213 -1.257359 -1.191694 12 1 0 2.186663 -1.258868 0.487326 13 1 0 1.415191 1.256461 -1.191553 14 1 0 2.187639 1.257181 0.487468 15 1 0 -0.031236 1.098222 1.440584 16 1 0 -0.032017 -1.098218 1.440562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104881 0.000000 3 C 1.448356 2.157854 0.000000 4 H 2.157854 2.372049 1.104881 0.000000 5 C 1.336848 2.116333 2.475637 3.404315 0.000000 6 H 2.131388 2.467166 3.472290 4.288701 1.097664 7 C 2.475637 3.404315 1.336848 2.116333 2.997616 8 H 3.472290 4.288700 2.131388 2.467165 4.093448 9 C 3.374994 4.166065 3.076854 3.769073 3.380374 10 C 3.076866 3.769074 3.375048 4.166153 2.728657 11 H 3.466130 4.087243 2.893693 3.277696 3.864625 12 H 4.059702 4.981557 3.582879 4.341405 3.933463 13 H 2.893714 3.277708 3.466236 4.087409 2.720290 14 H 3.582940 4.341476 4.059750 4.981636 2.816041 15 H 2.144232 3.116302 2.789079 3.862823 1.097925 16 H 2.789079 3.862823 2.144232 3.116302 2.790971 6 7 8 9 10 6 H 0.000000 7 C 4.093448 0.000000 8 H 5.187939 1.097664 0.000000 9 C 4.159857 2.728676 3.227105 0.000000 10 C 3.227055 3.380406 4.159912 1.328195 0.000000 11 H 4.688024 2.720358 2.989479 1.098204 2.131876 12 H 4.773262 2.815993 3.119413 1.098189 2.132563 13 H 2.989342 3.864703 4.688142 2.131876 1.098204 14 H 3.119463 3.933455 4.773256 2.132563 1.098189 15 H 1.851245 2.790972 3.849950 3.110206 2.599227 16 H 3.849948 1.097925 1.851245 2.599234 3.110180 11 12 13 14 15 11 H 0.000000 12 H 1.848185 0.000000 13 H 2.513820 3.121007 0.000000 14 H 3.121007 2.516049 1.848185 0.000000 15 H 3.816670 3.373967 3.007547 2.420146 0.000000 16 H 3.007603 2.420126 3.816668 3.373895 2.196440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577147 2.9525593 2.0118908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4280292505 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816686292605E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514860 0.000000014 0.000303849 2 1 -0.000178098 -0.000010127 0.000064320 3 6 -0.001514695 0.000001130 0.000303769 4 1 -0.000178051 0.000010256 0.000064290 5 6 -0.001568661 0.000191858 0.000200291 6 1 -0.000208637 -0.000000359 0.000054382 7 6 -0.001568735 -0.000190633 0.000200303 8 1 -0.000208608 0.000000511 0.000054373 9 6 0.003024770 -0.000000830 -0.000490479 10 6 0.003024662 -0.000001486 -0.000490435 11 1 0.000199617 0.000004169 -0.000007785 12 1 0.000296255 0.000001926 -0.000060234 13 1 0.000199592 -0.000004329 -0.000007772 14 1 0.000296239 -0.000002150 -0.000060229 15 1 -0.000050374 0.000036603 -0.000064336 16 1 -0.000050417 -0.000036554 -0.000064306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024770 RMS 0.000778235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919859 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48857 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284758 0.724722 -0.263863 2 1 0 -1.874758 1.186191 -1.076169 3 6 0 -1.285301 -0.723793 -0.263856 4 1 0 -1.875666 -1.184827 -1.076144 5 6 0 -0.625681 1.500037 0.602826 6 1 0 -0.645913 2.595291 0.532902 7 6 0 -0.626785 -1.499594 0.602825 8 1 0 -0.647841 -2.594833 0.532912 9 6 0 1.819986 -0.664635 -0.354441 10 6 0 1.820500 0.663328 -0.354366 11 1 0 1.429102 -1.257387 -1.192244 12 1 0 2.209558 -1.258741 0.482988 13 1 0 1.430078 1.256478 -1.192103 14 1 0 2.210533 1.257037 0.483130 15 1 0 -0.033396 1.099878 1.436183 16 1 0 -0.034180 -1.099871 1.436163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.448515 2.157626 0.000000 4 H 2.157626 2.371018 1.104941 0.000000 5 C 1.336655 2.116062 2.476218 3.404394 0.000000 6 H 2.131193 2.466725 3.472745 4.288427 1.097670 7 C 2.476218 3.404393 1.336655 2.116062 2.999631 8 H 3.472745 4.288427 2.131193 2.466725 4.095526 9 C 3.402639 4.194947 3.107171 3.801223 3.403446 10 C 3.107184 3.801226 3.402690 4.195031 2.756828 11 H 3.486500 4.110965 2.917981 3.307603 3.879149 12 H 4.086827 5.009021 3.613584 4.373261 3.957751 13 H 2.918001 3.307616 3.486603 4.111126 2.739933 14 H 3.613643 4.373332 4.086873 5.009097 2.849120 15 H 2.144016 3.116083 2.789835 3.863369 1.097912 16 H 2.789834 3.863369 2.144016 3.116083 2.793536 6 7 8 9 10 6 H 0.000000 7 C 4.095526 0.000000 8 H 5.190124 1.097670 0.000000 9 C 4.182720 2.756846 3.256260 0.000000 10 C 3.256213 3.403477 4.182773 1.327963 0.000000 11 H 4.703716 2.740002 3.013074 1.098207 2.131755 12 H 4.796849 2.849072 3.154737 1.098187 2.132340 13 H 3.012939 3.879224 4.703830 2.131755 1.098207 14 H 3.154788 3.957741 4.796841 2.132340 1.098187 15 H 1.851311 2.793537 3.852834 3.123278 2.614111 16 H 3.852833 1.097912 1.851311 2.614120 3.123253 11 12 13 14 15 11 H 0.000000 12 H 1.848111 0.000000 13 H 2.513865 3.120872 0.000000 14 H 3.120872 2.515777 1.848111 0.000000 15 H 3.821548 3.391535 3.012336 2.442996 0.000000 16 H 3.012396 2.442978 3.821546 3.391464 2.199749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572263 2.9000345 1.9861176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1449945891 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812709621764E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0038 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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488656 -0.000000321 0.000306119 2 1 -0.000176772 -0.000008462 0.000070462 3 6 -0.001488522 0.000001442 0.000306060 4 1 -0.000176736 0.000008589 0.000070438 5 6 -0.001309731 0.000126246 0.000085482 6 1 -0.000167110 -0.000000886 0.000036812 7 6 -0.001309763 -0.000125223 0.000085493 8 1 -0.000167087 0.000001009 0.000036805 9 6 0.002728031 -0.000003667 -0.000374700 10 6 0.002727936 0.000001584 -0.000374656 11 1 0.000179352 0.000004223 0.000000628 12 1 0.000272689 0.000002331 -0.000053098 13 1 0.000179331 -0.000004366 0.000000639 14 1 0.000272674 -0.000002537 -0.000053092 15 1 -0.000037802 0.000027832 -0.000071708 16 1 -0.000037834 -0.000027793 -0.000071683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728031 RMS 0.000701566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005071555 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73793 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295863 0.724791 -0.261452 2 1 0 -1.891080 1.185799 -1.070272 3 6 0 -1.296406 -0.723853 -0.261446 4 1 0 -1.891985 -1.184422 -1.070249 5 6 0 -0.634967 1.500791 0.602988 6 1 0 -0.659719 2.596100 0.535329 7 6 0 -0.636072 -1.500341 0.602987 8 1 0 -0.661646 -2.595632 0.535338 9 6 0 1.839813 -0.664541 -0.356917 10 6 0 1.840327 0.663219 -0.356842 11 1 0 1.443812 -1.257413 -1.192237 12 1 0 2.232987 -1.258614 0.478852 13 1 0 1.444787 1.256492 -1.192095 14 1 0 2.233961 1.256892 0.478995 15 1 0 -0.034695 1.101120 1.430843 16 1 0 -0.035482 -1.101111 1.430823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.448644 2.157454 0.000000 4 H 2.157454 2.370221 1.104989 0.000000 5 C 1.336495 2.115855 2.476649 3.404437 0.000000 6 H 2.131042 2.466406 3.473084 4.288206 1.097676 7 C 2.476649 3.404436 1.336495 2.115855 3.001132 8 H 3.473084 4.288206 2.131042 2.466406 4.097068 9 C 3.431009 4.225187 3.138232 3.834767 3.425584 10 C 3.138245 3.834772 3.431059 4.225268 2.783861 11 H 3.507323 4.135900 2.942762 3.338825 3.892537 12 H 4.115182 5.038141 3.645630 4.406882 3.981819 13 H 2.942782 3.338839 3.507422 4.136056 2.758148 14 H 3.645689 4.406954 4.115227 5.038214 2.881945 15 H 2.143835 3.115912 2.790390 3.863766 1.097910 16 H 2.790390 3.863765 2.143835 3.115912 2.795459 6 7 8 9 10 6 H 0.000000 7 C 4.097068 0.000000 8 H 5.191732 1.097676 0.000000 9 C 4.204230 2.783880 3.283676 0.000000 10 C 3.283630 3.425612 4.204279 1.327761 0.000000 11 H 4.717933 2.758217 3.034518 1.098214 2.131651 12 H 4.819726 2.881898 3.188997 1.098188 2.132137 13 H 3.034384 3.892611 4.718044 2.131652 1.098214 14 H 3.189049 3.981808 4.819715 2.132137 1.098188 15 H 1.851368 2.795460 3.854992 3.134873 2.627410 16 H 3.854991 1.097910 1.851369 2.627421 3.134848 11 12 13 14 15 11 H 0.000000 12 H 1.848063 0.000000 13 H 2.513905 3.120750 0.000000 14 H 3.120750 2.515507 1.848063 0.000000 15 H 3.824815 3.408374 3.015429 2.465173 0.000000 16 H 3.015491 2.465158 3.824813 3.408303 2.202231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585318 2.8489656 1.9607437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8700510206 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809096913525E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0038 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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451766 0.000001689 0.000308850 2 1 -0.000173973 -0.000007847 0.000076396 3 6 -0.001451659 -0.000000599 0.000308806 4 1 -0.000173944 0.000007971 0.000076376 5 6 -0.001109098 0.000083733 -0.000005203 6 1 -0.000136925 -0.000001141 0.000023703 7 6 -0.001109107 -0.000082867 -0.000005193 8 1 -0.000136904 0.000001241 0.000023698 9 6 0.002484458 -0.000005962 -0.000284352 10 6 0.002484373 0.000004070 -0.000284308 11 1 0.000161409 0.000004474 0.000008259 12 1 0.000253357 0.000002846 -0.000048260 13 1 0.000161389 -0.000004602 0.000008270 14 1 0.000253341 -0.000003037 -0.000048254 15 1 -0.000027463 0.000022697 -0.000079405 16 1 -0.000027488 -0.000022666 -0.000079383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484458 RMS 0.000640599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005720947 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.98730 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307615 0.724848 -0.258828 2 1 0 -1.908709 1.185486 -1.063558 3 6 0 -1.308157 -0.723902 -0.258822 4 1 0 -1.909611 -1.184097 -1.063536 5 6 0 -0.643579 1.501374 0.602519 6 1 0 -0.672171 2.596717 0.536871 7 6 0 -0.644684 -1.500917 0.602517 8 1 0 -0.674097 -2.596239 0.536879 9 6 0 1.859523 -0.664460 -0.358951 10 6 0 1.860037 0.663123 -0.358876 11 1 0 1.458166 -1.257436 -1.191648 12 1 0 2.256901 -1.258492 0.474861 13 1 0 1.459139 1.256504 -1.191505 14 1 0 2.257874 1.256752 0.475005 15 1 0 -0.035097 1.102090 1.424552 16 1 0 -0.035885 -1.102081 1.424534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105030 0.000000 3 C 1.448750 2.157319 0.000000 4 H 2.157319 2.369584 1.105030 0.000000 5 C 1.336359 2.115692 2.476979 3.404458 0.000000 6 H 2.130920 2.466165 3.473344 4.288020 1.097681 7 C 2.476979 3.404458 1.336359 2.115692 3.002292 8 H 3.473344 4.288020 2.130920 2.466165 4.098253 9 C 3.459909 4.256565 3.169820 3.869475 3.446851 10 C 3.169832 3.869481 3.459956 4.256643 2.809811 11 H 3.528335 4.161745 2.967720 3.371011 3.904792 12 H 4.144600 5.068735 3.678820 4.442074 4.005739 13 H 2.967738 3.371025 3.528432 4.161897 2.774870 14 H 3.678878 4.442146 4.144643 5.068805 2.914537 15 H 2.143684 3.115777 2.790820 3.864070 1.097915 16 H 2.790819 3.864069 2.143684 3.115777 2.796959 6 7 8 9 10 6 H 0.000000 7 C 4.098253 0.000000 8 H 5.192957 1.097681 0.000000 9 C 4.224601 2.809828 3.309609 0.000000 10 C 3.309565 3.446878 4.224648 1.327583 0.000000 11 H 4.730815 2.774939 3.053972 1.098222 2.131562 12 H 4.842101 2.914491 3.222446 1.098192 2.131953 13 H 3.053839 3.904864 4.730923 2.131562 1.098222 14 H 3.222498 4.005726 4.842089 2.131953 1.098192 15 H 1.851419 2.796959 3.856672 3.145023 2.639098 16 H 3.856671 1.097915 1.851419 2.639110 3.144998 11 12 13 14 15 11 H 0.000000 12 H 1.848035 0.000000 13 H 2.513941 3.120642 0.000000 14 H 3.120642 2.515245 1.848035 0.000000 15 H 3.826447 3.424546 3.016676 2.486619 0.000000 16 H 3.016742 2.486606 3.826445 3.424475 2.204171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613304 2.7994998 1.9358164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6033314507 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000315 0.000000 -0.000047 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805773596579E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0038 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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408701 0.000005130 0.000311621 2 1 -0.000169900 -0.000007898 0.000081961 3 6 -0.001408616 -0.000004076 0.000311589 4 1 -0.000169876 0.000008019 0.000081944 5 6 -0.000952328 0.000055611 -0.000077192 6 1 -0.000114575 -0.000001284 0.000013776 7 6 -0.000952322 -0.000054868 -0.000077182 8 1 -0.000114558 0.000001369 0.000013772 9 6 0.002282013 -0.000008017 -0.000213395 10 6 0.002281936 0.000006283 -0.000213351 11 1 0.000145451 0.000004942 0.000015392 12 1 0.000237479 0.000003511 -0.000045382 13 1 0.000145433 -0.000005058 0.000015402 14 1 0.000237464 -0.000003688 -0.000045375 15 1 -0.000019439 0.000019871 -0.000086798 16 1 -0.000019460 -0.000019847 -0.000086780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282013 RMS 0.000591168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006726519 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23669 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319884 0.724896 -0.256008 2 1 0 -1.927462 1.185227 -1.056080 3 6 0 -1.320425 -0.723941 -0.256002 4 1 0 -1.928361 -1.183824 -1.056059 5 6 0 -0.651583 1.501847 0.601469 6 1 0 -0.683510 2.597209 0.537629 7 6 0 -0.652688 -1.501384 0.601468 8 1 0 -0.685435 -2.596722 0.537638 9 6 0 1.879073 -0.664389 -0.360580 10 6 0 1.879585 0.663038 -0.360504 11 1 0 1.472011 -1.257456 -1.190453 12 1 0 2.281288 -1.258377 0.470949 13 1 0 1.472982 1.256514 -1.190309 14 1 0 2.282260 1.256619 0.471093 15 1 0 -0.034626 1.102890 1.417336 16 1 0 -0.035416 -1.102881 1.417319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105066 0.000000 3 C 1.448837 2.157206 0.000000 4 H 2.157206 2.369051 1.105066 0.000000 5 C 1.336243 2.115558 2.477244 3.404466 0.000000 6 H 2.130818 2.465972 3.473550 4.287856 1.097686 7 C 2.477244 3.404466 1.336243 2.115558 3.003231 8 H 3.473550 4.287855 2.130818 2.465972 4.099206 9 C 3.489179 4.288881 3.201760 3.905132 3.467324 10 C 3.201772 3.905139 3.489225 4.288957 2.834750 11 H 3.549308 4.188218 2.992580 3.403824 3.915915 12 H 4.174959 5.100647 3.713007 4.478668 4.029592 13 H 2.992597 3.403839 3.549402 4.188366 2.790060 14 H 3.713064 4.478740 4.175000 5.100714 2.946959 15 H 2.143559 3.115669 2.791173 3.864321 1.097926 16 H 2.791173 3.864321 2.143559 3.115669 2.798192 6 7 8 9 10 6 H 0.000000 7 C 4.099206 0.000000 8 H 5.193932 1.097686 0.000000 9 C 4.244012 2.834767 3.334277 0.000000 10 C 3.334235 3.467350 4.244057 1.327427 0.000000 11 H 4.742466 2.790130 3.071564 1.098233 2.131485 12 H 4.864157 2.946914 3.255313 1.098199 2.131787 13 H 3.071432 3.915985 4.742573 2.131485 1.098233 14 H 3.255365 4.029578 4.864143 2.131787 1.098199 15 H 1.851466 2.798193 3.858051 3.153808 2.649225 16 H 3.858050 1.097926 1.851466 2.649239 3.153784 11 12 13 14 15 11 H 0.000000 12 H 1.848023 0.000000 13 H 2.513971 3.120548 0.000000 14 H 3.120547 2.514997 1.848023 0.000000 15 H 3.826455 3.440159 3.016007 2.507383 0.000000 16 H 3.016074 2.507372 3.826452 3.440088 2.205772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653860 2.7516965 1.9113656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3447693879 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802685525452E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0038 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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362537 0.000009343 0.000314013 2 1 -0.000164845 -0.000008332 0.000087058 3 6 -0.001362471 -0.000008326 0.000313990 4 1 -0.000164825 0.000008449 0.000087044 5 6 -0.000828105 0.000036026 -0.000134782 6 1 -0.000097610 -0.000001399 0.000006159 7 6 -0.000828091 -0.000035380 -0.000134770 8 1 -0.000097596 0.000001472 0.000006156 9 6 0.002111105 -0.000010071 -0.000156991 10 6 0.002111033 0.000008471 -0.000156946 11 1 0.000131157 0.000005653 0.000022317 12 1 0.000224335 0.000004370 -0.000044207 13 1 0.000131139 -0.000005758 0.000022327 14 1 0.000224320 -0.000004536 -0.000044199 15 1 -0.000013496 0.000018394 -0.000093593 16 1 -0.000013514 -0.000018375 -0.000093577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111105 RMS 0.000550201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008054619 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.48609 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332563 0.724937 -0.253007 2 1 0 -1.947169 1.185002 -1.047891 3 6 0 -1.333103 -0.723972 -0.253002 4 1 0 -1.948067 -1.183585 -1.047871 5 6 0 -0.659043 1.502247 0.599891 6 1 0 -0.693924 2.597619 0.537697 7 6 0 -0.660147 -1.501778 0.599890 8 1 0 -0.695847 -2.597124 0.537705 9 6 0 1.898435 -0.664328 -0.361840 10 6 0 1.898946 0.662962 -0.361764 11 1 0 1.485215 -1.257473 -1.188626 12 1 0 2.306166 -1.258272 0.467040 13 1 0 1.486184 1.256521 -1.188481 14 1 0 2.307136 1.256495 0.467185 15 1 0 -0.033339 1.103585 1.409234 16 1 0 -0.034130 -1.103576 1.409218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.448909 2.157107 0.000000 4 H 2.157107 2.368587 1.105098 0.000000 5 C 1.336142 2.115443 2.477466 3.404467 0.000000 6 H 2.130730 2.465806 3.473719 4.287704 1.097690 7 C 2.477466 3.404467 1.336142 2.115443 3.004026 8 H 3.473719 4.287703 2.130730 2.465806 4.100008 9 C 3.518699 4.321962 3.233920 3.941553 3.487071 10 C 3.233932 3.941560 3.518743 4.322035 2.858756 11 H 3.570042 4.215062 3.017106 3.436960 3.925900 12 H 4.206178 5.133757 3.748095 4.516529 4.053465 13 H 3.017122 3.436974 3.570133 4.215206 2.803685 14 H 3.748151 4.516601 4.206217 5.133823 2.979299 15 H 2.143456 3.115580 2.791484 3.864544 1.097941 16 H 2.791484 3.864543 2.143456 3.115580 2.799258 6 7 8 9 10 6 H 0.000000 7 C 4.100008 0.000000 8 H 5.194743 1.097690 0.000000 9 C 4.262603 2.858774 3.357853 0.000000 10 C 3.357812 3.487096 4.262646 1.327290 0.000000 11 H 4.752954 2.803756 3.087379 1.098247 2.131418 12 H 4.886044 2.979255 3.287796 1.098207 2.131638 13 H 3.087248 3.925968 4.753057 2.131419 1.098247 14 H 3.287848 4.053450 4.886027 2.131638 1.098207 15 H 1.851509 2.799258 3.859239 3.161324 2.657877 16 H 3.859238 1.097941 1.851509 2.657892 3.161300 11 12 13 14 15 11 H 0.000000 12 H 1.848024 0.000000 13 H 2.513995 3.120465 0.000000 14 H 3.120465 2.514767 1.848024 0.000000 15 H 3.824850 3.455341 3.013381 2.527580 0.000000 16 H 3.013450 2.527571 3.824847 3.455270 2.207162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705280 2.7055587 1.8874105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0942232485 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799793208479E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315173 0.000013905 0.000315784 2 1 -0.000159085 -0.000008966 0.000091661 3 6 -0.001315124 -0.000012925 0.000315769 4 1 -0.000159068 0.000009079 0.000091650 5 6 -0.000727943 0.000021374 -0.000181362 6 1 -0.000084372 -0.000001529 0.000000241 7 6 -0.000727924 -0.000020807 -0.000181350 8 1 -0.000084360 0.000001592 0.000000240 9 6 0.001964318 -0.000012324 -0.000111405 10 6 0.001964248 0.000010838 -0.000111359 11 1 0.000118240 0.000006642 0.000029329 12 1 0.000213309 0.000005474 -0.000044575 13 1 0.000118223 -0.000006737 0.000029340 14 1 0.000213293 -0.000005632 -0.000044567 15 1 -0.000009283 0.000017663 -0.000099705 16 1 -0.000009298 -0.000017648 -0.000099692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964318 RMS 0.000515482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009671937 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73550 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345566 0.724972 -0.249843 2 1 0 -1.967682 1.184802 -1.039042 3 6 0 -1.346106 -0.723998 -0.249837 4 1 0 -1.968578 -1.183370 -1.039022 5 6 0 -0.666014 1.502598 0.597827 6 1 0 -0.703551 2.597971 0.537154 7 6 0 -0.667118 -1.502124 0.597826 8 1 0 -0.705473 -2.597469 0.537163 9 6 0 1.917591 -0.664274 -0.362763 10 6 0 1.918102 0.662894 -0.362686 11 1 0 1.497651 -1.257487 -1.186129 12 1 0 2.331574 -1.258176 0.463057 13 1 0 1.498619 1.256525 -1.185983 14 1 0 2.332542 1.256380 0.463203 15 1 0 -0.031301 1.104210 1.400287 16 1 0 -0.032093 -1.104202 1.400271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105127 0.000000 3 C 1.448970 2.157016 0.000000 4 H 2.157016 2.368172 1.105127 0.000000 5 C 1.336053 2.115343 2.477658 3.404464 0.000000 6 H 2.130651 2.465658 3.473861 4.287560 1.097694 7 C 2.477658 3.404464 1.336053 2.115343 3.004722 8 H 3.473861 4.287560 2.130651 2.465658 4.100706 9 C 3.548374 4.355661 3.266197 3.978580 3.506150 10 C 3.266209 3.978588 3.548416 4.355732 2.881900 11 H 3.590357 4.242045 3.041087 3.470141 3.934719 12 H 4.238214 5.167982 3.784031 4.555562 4.077446 13 H 3.041101 3.470155 3.590446 4.242186 2.815700 14 H 3.784087 4.555633 4.238252 5.168046 3.011658 15 H 2.143372 3.115508 2.791768 3.864750 1.097960 16 H 2.791768 3.864750 2.143372 3.115508 2.800211 6 7 8 9 10 6 H 0.000000 7 C 4.100706 0.000000 8 H 5.195441 1.097694 0.000000 9 C 4.280477 2.881917 3.380470 0.000000 10 C 3.380430 3.506173 4.280519 1.327168 0.000000 11 H 4.762306 2.815772 3.101459 1.098263 2.131360 12 H 4.907886 3.011615 3.320068 1.098216 2.131506 13 H 3.101328 3.934785 4.762407 2.131361 1.098263 14 H 3.320120 4.077429 4.907867 2.131506 1.098216 15 H 1.851551 2.800211 3.860301 3.167659 2.665147 16 H 3.860300 1.097960 1.851551 2.665163 3.167634 11 12 13 14 15 11 H 0.000000 12 H 1.848037 0.000000 13 H 2.514011 3.120395 0.000000 14 H 3.120395 2.514556 1.848037 0.000000 15 H 3.821630 3.470222 3.008762 2.547359 0.000000 16 H 3.008833 2.547351 3.821626 3.470151 2.208413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766411 2.6610585 1.8639634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8515527241 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797067470222E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267707 0.000018568 0.000316881 2 1 -0.000152842 -0.000009693 0.000095796 3 6 -0.001267675 -0.000017625 0.000316875 4 1 -0.000152826 0.000009802 0.000095788 5 6 -0.000645626 0.000009589 -0.000219606 6 1 -0.000073755 -0.000001690 -0.000004423 7 6 -0.000645602 -0.000009086 -0.000219594 8 1 -0.000073745 0.000001745 -0.000004424 9 6 0.001836034 -0.000014965 -0.000073819 10 6 0.001835968 0.000013579 -0.000073772 11 1 0.000106478 0.000007966 0.000036734 12 1 0.000203887 0.000006892 -0.000046430 13 1 0.000106460 -0.000008053 0.000036744 14 1 0.000203871 -0.000007041 -0.000046422 15 1 -0.000006452 0.000017331 -0.000105170 16 1 -0.000006467 -0.000017320 -0.000105159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836034 RMS 0.000485432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011572528 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98492 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358826 0.725003 -0.246528 2 1 0 -1.988874 1.184621 -1.029572 3 6 0 -1.359366 -0.724018 -0.246523 4 1 0 -1.989768 -1.183173 -1.029553 5 6 0 -0.672542 1.502913 0.595314 6 1 0 -0.712498 2.598282 0.536066 7 6 0 -0.673647 -1.502433 0.595313 8 1 0 -0.714419 -2.597773 0.536074 9 6 0 1.936530 -0.664228 -0.363372 10 6 0 1.937040 0.662833 -0.363294 11 1 0 1.509198 -1.257496 -1.182911 12 1 0 2.357568 -1.258090 0.458917 13 1 0 1.510164 1.256525 -1.182764 14 1 0 2.358535 1.256275 0.459063 15 1 0 -0.028578 1.104784 1.390530 16 1 0 -0.029371 -1.104778 1.390514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105155 0.000000 3 C 1.449021 2.156931 0.000000 4 H 2.156931 2.367795 1.105155 0.000000 5 C 1.335975 2.115253 2.477829 3.404458 0.000000 6 H 2.130580 2.465521 3.473984 4.287422 1.097698 7 C 2.477829 3.404458 1.335975 2.115253 3.005346 8 H 3.473984 4.287422 2.130580 2.465521 4.101327 9 C 3.578126 4.389859 3.298508 4.016083 3.524604 10 C 3.298520 4.016091 3.578167 4.389927 2.904235 11 H 3.610080 4.268952 3.064324 3.503114 3.942325 12 H 4.271054 5.203268 3.820795 4.595703 4.101623 13 H 3.064337 3.503128 3.610166 4.269090 2.826035 14 H 3.820849 4.595774 4.271089 5.203329 3.044146 15 H 2.143304 3.115450 2.792034 3.864947 1.097982 16 H 2.792034 3.864947 2.143304 3.115449 2.801082 6 7 8 9 10 6 H 0.000000 7 C 4.101327 0.000000 8 H 5.196055 1.097698 0.000000 9 C 4.297710 2.904253 3.402224 0.000000 10 C 3.402185 3.524626 4.297749 1.327061 0.000000 11 H 4.770517 2.826108 3.113796 1.098282 2.131310 12 H 4.929794 3.044104 3.352284 1.098228 2.131389 13 H 3.113666 3.942390 4.770617 2.131310 1.098282 14 H 3.352336 4.101605 4.929773 2.131389 1.098228 15 H 1.851592 2.801082 3.861269 3.172889 2.671118 16 H 3.861269 1.097982 1.851592 2.671136 3.172864 11 12 13 14 15 11 H 0.000000 12 H 1.848061 0.000000 13 H 2.514021 3.120336 0.000000 14 H 3.120336 2.514366 1.848061 0.000000 15 H 3.816768 3.484935 3.002098 2.566883 0.000000 16 H 3.002171 2.566877 3.816763 3.484863 2.209562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836519 2.6181561 1.8410326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6166630426 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794486305720E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220731 0.000023211 0.000317370 2 1 -0.000146274 -0.000010456 0.000099522 3 6 -0.001220713 -0.000022305 0.000317369 4 1 -0.000146260 0.000010561 0.000099516 5 6 -0.000576668 -0.000000466 -0.000251594 6 1 -0.000065020 -0.000001883 -0.000008166 7 6 -0.000576642 0.000000915 -0.000251581 8 1 -0.000065011 0.000001932 -0.000008166 9 6 0.001722062 -0.000018199 -0.000042137 10 6 0.001721998 0.000016902 -0.000042090 11 1 0.000095719 0.000009707 0.000044853 12 1 0.000195644 0.000008712 -0.000049816 13 1 0.000095700 -0.000009786 0.000044863 14 1 0.000195627 -0.000008854 -0.000049807 15 1 -0.000004709 0.000017215 -0.000110072 16 1 -0.000004722 -0.000017206 -0.000110064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722062 RMS 0.000458936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013791156 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23434 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372287 0.725030 -0.243075 2 1 0 -2.010638 1.184456 -1.019514 3 6 0 -1.372826 -0.724035 -0.243070 4 1 0 -2.011532 -1.182992 -1.019495 5 6 0 -0.678664 1.503197 0.592379 6 1 0 -0.720841 2.598559 0.534482 7 6 0 -0.679768 -1.502713 0.592379 8 1 0 -0.722762 -2.598044 0.534490 9 6 0 1.955237 -0.664188 -0.363685 10 6 0 1.955746 0.662778 -0.363607 11 1 0 1.519724 -1.257500 -1.178903 12 1 0 2.384223 -1.258015 0.454528 13 1 0 1.520688 1.256521 -1.178755 14 1 0 2.385188 1.256180 0.454676 15 1 0 -0.025227 1.105316 1.379990 16 1 0 -0.026021 -1.105312 1.379974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105180 0.000000 3 C 1.449065 2.156852 0.000000 4 H 2.156852 2.367449 1.105180 0.000000 5 C 1.335905 2.115172 2.477983 3.404451 0.000000 6 H 2.130514 2.465393 3.474090 4.287290 1.097702 7 C 2.477983 3.404451 1.335905 2.115172 3.005910 8 H 3.474090 4.287290 2.130514 2.465393 4.101886 9 C 3.607892 4.424450 3.330785 4.053948 3.542463 10 C 3.330796 4.053956 3.607931 4.424517 2.925803 11 H 3.629039 4.295580 3.086618 3.535637 3.948645 12 H 4.304704 5.239587 3.858392 4.636920 4.126084 13 H 3.086630 3.535649 3.629123 4.295715 2.834592 14 H 3.858444 4.636989 4.304738 5.239646 3.076876 15 H 2.143251 3.115403 2.792288 3.865137 1.098007 16 H 2.792287 3.865137 2.143251 3.115403 2.801886 6 7 8 9 10 6 H 0.000000 7 C 4.101886 0.000000 8 H 5.196603 1.097702 0.000000 9 C 4.314350 2.925821 3.423185 0.000000 10 C 3.423146 3.542484 4.314388 1.326966 0.000000 11 H 4.777553 2.834666 3.124343 1.098305 2.131266 12 H 4.951867 3.076836 3.384587 1.098241 2.131287 13 H 3.124212 3.948708 4.777651 2.131266 1.098305 14 H 3.384638 4.126064 4.951845 2.131287 1.098241 15 H 1.851631 2.801887 3.862162 3.177071 2.675859 16 H 3.862162 1.098007 1.851631 2.675877 3.177045 11 12 13 14 15 11 H 0.000000 12 H 1.848096 0.000000 13 H 2.514022 3.120289 0.000000 14 H 3.120288 2.514195 1.848096 0.000000 15 H 3.810211 3.499609 2.993308 2.586323 0.000000 16 H 2.993383 2.586319 3.810205 3.499536 2.210628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915174 2.5768113 1.8186254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3895307810 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792032631099E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174558 0.000027784 0.000317372 2 1 -0.000139492 -0.000011233 0.000102905 3 6 -0.001174552 -0.000026914 0.000317376 4 1 -0.000139479 0.000011333 0.000102901 5 6 -0.000517841 -0.000009407 -0.000278933 6 1 -0.000057666 -0.000002101 -0.000011234 7 6 -0.000517813 0.000009810 -0.000278920 8 1 -0.000057659 0.000002145 -0.000011233 9 6 0.001619302 -0.000022261 -0.000014812 10 6 0.001619241 0.000021043 -0.000014766 11 1 0.000085898 0.000011978 0.000054046 12 1 0.000188205 0.000011051 -0.000054879 13 1 0.000085878 -0.000012052 0.000054057 14 1 0.000188186 -0.000011185 -0.000054870 15 1 -0.000003819 0.000017222 -0.000114508 16 1 -0.000003832 -0.000017215 -0.000114503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619302 RMS 0.000435214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016410351 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.48376 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385899 0.725053 -0.239492 2 1 0 -2.032883 1.184305 -1.008892 3 6 0 -1.386438 -0.724049 -0.239487 4 1 0 -2.033775 -1.182825 -1.008873 5 6 0 -0.684405 1.503456 0.589042 6 1 0 -0.728638 2.598808 0.532439 7 6 0 -0.685509 -1.502967 0.589041 8 1 0 -0.730559 -2.598287 0.532448 9 6 0 1.973696 -0.664153 -0.363714 10 6 0 1.974204 0.662729 -0.363636 11 1 0 1.529086 -1.257500 -1.174018 12 1 0 2.411623 -1.257950 0.449791 13 1 0 1.530049 1.256514 -1.173869 14 1 0 2.412587 1.256095 0.449940 15 1 0 -0.021298 1.105811 1.368687 16 1 0 -0.022093 -1.105809 1.368671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105204 0.000000 3 C 1.449102 2.156777 0.000000 4 H 2.156777 2.367130 1.105204 0.000000 5 C 1.335842 2.115098 2.478122 3.404443 0.000000 6 H 2.130453 2.465274 3.474184 4.287164 1.097706 7 C 2.478122 3.404443 1.335842 2.115098 3.006423 8 H 3.474184 4.287164 2.130453 2.465274 4.102393 9 C 3.637610 4.459341 3.362963 4.092075 3.559743 10 C 3.362974 4.092083 3.637648 4.459406 2.946628 11 H 3.647053 4.321724 3.107764 3.567469 3.953581 12 H 4.339192 5.276931 3.896848 4.679200 4.150921 13 H 3.107774 3.567480 3.647135 4.321856 2.841239 14 H 3.896898 4.679267 4.339224 5.276988 3.109967 15 H 2.143211 3.115368 2.792529 3.865321 1.098034 16 H 2.792528 3.865321 2.143211 3.115367 2.802631 6 7 8 9 10 6 H 0.000000 7 C 4.102393 0.000000 8 H 5.197096 1.097706 0.000000 9 C 4.330429 2.946647 3.443396 0.000000 10 C 3.443357 3.559763 4.330466 1.326882 0.000000 11 H 4.783349 2.841314 3.133006 1.098331 2.131228 12 H 4.974199 3.109928 3.417110 1.098256 2.131199 13 H 3.132875 3.953641 4.783445 2.131228 1.098331 14 H 3.417159 4.150900 4.974176 2.131199 1.098256 15 H 1.851670 2.802632 3.862989 3.180249 2.679420 16 H 3.862989 1.098034 1.851670 2.679439 3.180223 11 12 13 14 15 11 H 0.000000 12 H 1.848142 0.000000 13 H 2.514014 3.120252 0.000000 14 H 3.120252 2.514046 1.848142 0.000000 15 H 3.801878 3.514376 2.982277 2.605854 0.000000 16 H 2.982354 2.605851 3.801871 3.514302 2.211620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002171 2.5369900 1.7967493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1702189205 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789692677155E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129348 0.000032274 0.000317011 2 1 -0.000132573 -0.000012011 0.000106007 3 6 -0.001129355 -0.000031438 0.000317021 4 1 -0.000132561 0.000012106 0.000106007 5 6 -0.000466843 -0.000017571 -0.000302835 6 1 -0.000051351 -0.000002336 -0.000013813 7 6 -0.000466812 0.000017934 -0.000302823 8 1 -0.000051345 0.000002375 -0.000013811 9 6 0.001525498 -0.000027442 0.000009290 10 6 0.001525440 0.000026296 0.000009337 11 1 0.000077047 0.000014934 0.000064721 12 1 0.000181209 0.000014062 -0.000061869 13 1 0.000077025 -0.000015002 0.000064732 14 1 0.000181188 -0.000014188 -0.000061859 15 1 -0.000003603 0.000017304 -0.000118560 16 1 -0.000003616 -0.000017298 -0.000118557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525498 RMS 0.000413729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019568082 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.73318 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399620 0.725075 -0.235789 2 1 0 -2.055525 1.184166 -0.997727 3 6 0 -1.400159 -0.724060 -0.235784 4 1 0 -2.056417 -1.182669 -0.997708 5 6 0 -0.689785 1.503692 0.585315 6 1 0 -0.735928 2.599033 0.529965 7 6 0 -0.690889 -1.503198 0.585315 8 1 0 -0.737848 -2.598505 0.529974 9 6 0 1.991890 -0.664122 -0.363466 10 6 0 1.992397 0.662686 -0.363387 11 1 0 1.537131 -1.257495 -1.168143 12 1 0 2.439864 -1.257896 0.444592 13 1 0 1.538092 1.256502 -1.167993 14 1 0 2.440826 1.256020 0.444742 15 1 0 -0.016834 1.106270 1.356637 16 1 0 -0.017629 -1.106271 1.356621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.449135 2.156708 0.000000 4 H 2.156708 2.366836 1.105226 0.000000 5 C 1.335786 2.115033 2.478248 3.404435 0.000000 6 H 2.130396 2.465163 3.474265 4.287044 1.097709 7 C 2.478248 3.404435 1.335786 2.115033 3.006890 8 H 3.474265 4.287044 2.130396 2.465163 4.102852 9 C 3.667221 4.494443 3.394980 4.130368 3.576448 10 C 3.394990 4.130375 3.667258 4.494507 2.966720 11 H 3.663929 4.347174 3.127542 3.598365 3.957009 12 H 4.374555 5.315306 3.936200 4.722545 4.176227 13 H 3.127550 3.598375 3.664008 4.347303 2.845808 14 H 3.936249 4.722611 4.374586 5.315361 3.143538 15 H 2.143182 3.115343 2.792759 3.865499 1.098064 16 H 2.792758 3.865498 2.143182 3.115342 2.803322 6 7 8 9 10 6 H 0.000000 7 C 4.102852 0.000000 8 H 5.197539 1.097709 0.000000 9 C 4.345962 2.966738 3.462881 0.000000 10 C 3.462842 3.576466 4.345998 1.326808 0.000000 11 H 4.787815 2.845885 3.139657 1.098363 2.131195 12 H 4.996884 3.143500 3.449983 1.098274 2.131124 13 H 3.139525 3.957068 4.787909 2.131195 1.098364 14 H 3.450031 4.176205 4.996859 2.131124 1.098274 15 H 1.851709 2.803322 3.863754 3.182453 2.681838 16 H 3.863754 1.098064 1.851709 2.681857 3.182426 11 12 13 14 15 11 H 0.000000 12 H 1.848200 0.000000 13 H 2.513997 3.120228 0.000000 14 H 3.120228 2.513916 1.848200 0.000000 15 H 3.791662 3.529373 2.968858 2.625656 0.000000 16 H 2.968936 2.625654 3.791654 3.529298 2.212541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097462 2.4986683 1.7754144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9588834760 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787454837940E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085194 0.000036678 0.000316393 2 1 -0.000125573 -0.000012784 0.000108871 3 6 -0.001085211 -0.000035877 0.000316407 4 1 -0.000125560 0.000012876 0.000108872 5 6 -0.000422046 -0.000025147 -0.000324194 6 1 -0.000045838 -0.000002578 -0.000016035 7 6 -0.000422013 0.000025475 -0.000324182 8 1 -0.000045833 0.000002613 -0.000016033 9 6 0.001439027 -0.000034093 0.000030985 10 6 0.001438973 0.000033014 0.000031031 11 1 0.000069311 0.000018769 0.000077342 12 1 0.000174281 0.000017938 -0.000071134 13 1 0.000069286 -0.000018834 0.000077353 14 1 0.000174258 -0.000018057 -0.000071124 15 1 -0.000003927 0.000017431 -0.000122277 16 1 -0.000003941 -0.000017425 -0.000122277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439027 RMS 0.000394126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023465500 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.98261 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413409 0.725094 -0.231974 2 1 0 -2.078485 1.184039 -0.986038 3 6 0 -1.413947 -0.724069 -0.231968 4 1 0 -2.079377 -1.182526 -0.986018 5 6 0 -0.694817 1.503906 0.581209 6 1 0 -0.742739 2.599235 0.527078 7 6 0 -0.695922 -1.503409 0.581209 8 1 0 -0.744659 -2.598702 0.527087 9 6 0 2.009793 -0.664096 -0.362943 10 6 0 2.010299 0.662646 -0.362863 11 1 0 1.543690 -1.257484 -1.161146 12 1 0 2.469050 -1.257852 0.438798 13 1 0 1.544649 1.256485 -1.160994 14 1 0 2.470009 1.255955 0.438949 15 1 0 -0.011874 1.106695 1.343854 16 1 0 -0.012669 -1.106699 1.343838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.449163 2.156643 0.000000 4 H 2.156643 2.366565 1.105247 0.000000 5 C 1.335735 2.114974 2.478362 3.404427 0.000000 6 H 2.130343 2.465059 3.474338 4.286931 1.097713 7 C 2.478362 3.404427 1.335735 2.114974 3.007315 8 H 3.474338 4.286931 2.130343 2.465059 4.103268 9 C 3.696662 4.529665 3.426769 4.168729 3.592572 10 C 3.426778 4.168735 3.696698 4.529728 2.986075 11 H 3.679458 4.371711 3.145715 3.628072 3.958786 12 H 4.410838 5.354724 3.976496 4.766966 4.202100 13 H 3.145721 3.628079 3.679535 4.371837 2.848105 14 H 3.976542 4.767029 4.410867 5.354777 3.177711 15 H 2.143164 3.115327 2.792977 3.865670 1.098096 16 H 2.792977 3.865670 2.143164 3.115327 2.803959 6 7 8 9 10 6 H 0.000000 7 C 4.103268 0.000000 8 H 5.197938 1.097713 0.000000 9 C 4.360952 2.986094 3.481646 0.000000 10 C 3.481607 3.592589 4.360986 1.326743 0.000000 11 H 4.790839 2.848182 3.144128 1.098402 2.131168 12 H 5.020010 3.177675 3.483331 1.098295 2.131063 13 H 3.143996 3.958844 4.790931 2.131168 1.098402 14 H 3.483378 4.202076 5.019984 2.131063 1.098295 15 H 1.851746 2.803959 3.864460 3.183707 2.683141 16 H 3.864460 1.098096 1.851746 2.683161 3.183679 11 12 13 14 15 11 H 0.000000 12 H 1.848273 0.000000 13 H 2.513969 3.120216 0.000000 14 H 3.120216 2.513807 1.848273 0.000000 15 H 3.779437 3.544741 2.952874 2.645917 0.000000 16 H 2.952954 2.645916 3.779427 3.544665 2.213394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201100 2.4618318 1.7546334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7557700597 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785308837333E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042145 0.000040983 0.000315575 2 1 -0.000118537 -0.000013543 0.000111504 3 6 -0.001042170 -0.000040213 0.000315591 4 1 -0.000118525 0.000013630 0.000111507 5 6 -0.000382340 -0.000032233 -0.000343610 6 1 -0.000040962 -0.000002819 -0.000018001 7 6 -0.000382305 0.000032530 -0.000343599 8 1 -0.000040958 0.000002851 -0.000017998 9 6 0.001358767 -0.000042648 0.000050835 10 6 0.001358718 0.000041631 0.000050879 11 1 0.000062961 0.000023729 0.000092433 12 1 0.000166989 0.000022922 -0.000083122 13 1 0.000062934 -0.000023791 0.000092445 14 1 0.000166962 -0.000023032 -0.000083112 15 1 -0.000004686 0.000017577 -0.000125662 16 1 -0.000004701 -0.000017572 -0.000125664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358767 RMS 0.000376184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028372242 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23203 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427221 0.725112 -0.228054 2 1 0 -2.101682 1.183924 -0.973848 3 6 0 -1.427760 -0.724077 -0.228048 4 1 0 -2.102574 -1.182393 -0.973827 5 6 0 -0.699512 1.504100 0.576733 6 1 0 -0.749090 2.599417 0.523790 7 6 0 -0.700616 -1.503599 0.576733 8 1 0 -0.751010 -2.598879 0.523800 9 6 0 2.027376 -0.664074 -0.362148 10 6 0 2.027881 0.662611 -0.362067 11 1 0 1.548589 -1.257466 -1.152869 12 1 0 2.499282 -1.257819 0.432258 13 1 0 1.549546 1.256463 -1.152716 14 1 0 2.500240 1.255900 0.432410 15 1 0 -0.006461 1.107086 1.330359 16 1 0 -0.007256 -1.107094 1.330343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.449188 2.156584 0.000000 4 H 2.156584 2.366317 1.105267 0.000000 5 C 1.335690 2.114923 2.478465 3.404419 0.000000 6 H 2.130294 2.464964 3.474401 4.286824 1.097716 7 C 2.478465 3.404419 1.335690 2.114923 3.007699 8 H 3.474401 4.286824 2.130294 2.464964 4.103644 9 C 3.725864 4.564909 3.458258 4.207053 3.608101 10 C 3.458265 4.207058 3.725898 4.564970 3.004684 11 H 3.693419 4.395101 3.162033 3.656321 3.958753 12 H 4.448084 5.395193 4.017778 4.812467 4.228634 13 H 3.162037 3.656326 3.693494 4.395225 2.847908 14 H 4.017822 4.812528 4.448111 5.395245 3.212606 15 H 2.143156 3.115322 2.793185 3.865835 1.098131 16 H 2.793185 3.865835 2.143156 3.115321 2.804546 6 7 8 9 10 6 H 0.000000 7 C 4.103644 0.000000 8 H 5.198296 1.097716 0.000000 9 C 4.375388 3.004703 3.499686 0.000000 10 C 3.499647 3.608117 4.375422 1.326685 0.000000 11 H 4.792292 2.847987 3.146230 1.098449 2.131146 12 H 5.043666 3.212573 3.517274 1.098321 2.131014 13 H 3.146097 3.958809 4.792383 2.131146 1.098449 14 H 3.517319 4.228610 5.043639 2.131014 1.098321 15 H 1.851784 2.804546 3.865109 3.184035 2.683359 16 H 3.865109 1.098131 1.851784 2.683379 3.184006 11 12 13 14 15 11 H 0.000000 12 H 1.848362 0.000000 13 H 2.513930 3.120217 0.000000 14 H 3.120217 2.513719 1.848362 0.000000 15 H 3.765064 3.560633 2.934132 2.666834 0.000000 16 H 2.934213 2.666835 3.765053 3.560556 2.214181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313186 2.4264756 1.7344228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5612014798 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783245177352E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000231 0.000045144 0.000314544 2 1 -0.000111518 -0.000014269 0.000113869 3 6 -0.001000264 -0.000044406 0.000314563 4 1 -0.000111507 0.000014352 0.000113875 5 6 -0.000347021 -0.000038846 -0.000361416 6 1 -0.000036613 -0.000003052 -0.000019776 7 6 -0.000346982 0.000039116 -0.000361406 8 1 -0.000036609 0.000003080 -0.000019773 9 6 0.001283982 -0.000053612 0.000069183 10 6 0.001283941 0.000052651 0.000069225 11 1 0.000058429 0.000030104 0.000110554 12 1 0.000158811 0.000029299 -0.000098353 13 1 0.000058398 -0.000030166 0.000110565 14 1 0.000158780 -0.000029400 -0.000098343 15 1 -0.000005791 0.000017709 -0.000128653 16 1 -0.000005805 -0.000017704 -0.000128658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283982 RMS 0.000359786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034618447 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48144 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441011 0.725128 -0.224042 2 1 0 -2.125023 1.183819 -0.961189 3 6 0 -1.441550 -0.724083 -0.224036 4 1 0 -2.125915 -1.182271 -0.961167 5 6 0 -0.703878 1.504275 0.571899 6 1 0 -0.754995 2.599579 0.520115 7 6 0 -0.704982 -1.503771 0.571899 8 1 0 -0.756915 -2.599037 0.520126 9 6 0 2.044609 -0.664055 -0.361081 10 6 0 2.045113 0.662579 -0.361000 11 1 0 1.551656 -1.257441 -1.143134 12 1 0 2.530657 -1.257797 0.424796 13 1 0 1.552611 1.256435 -1.142980 14 1 0 2.531613 1.255855 0.424949 15 1 0 -0.000647 1.107444 1.316186 16 1 0 -0.001442 -1.107456 1.316169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105285 0.000000 3 C 1.449211 2.156529 0.000000 4 H 2.156529 2.366090 1.105285 0.000000 5 C 1.335649 2.114877 2.478558 3.404411 0.000000 6 H 2.130248 2.464877 3.474457 4.286725 1.097719 7 C 2.478558 3.404411 1.335649 2.114877 3.008046 8 H 3.474457 4.286725 2.130248 2.464877 4.103982 9 C 3.754751 4.600065 3.489368 4.245223 3.623021 10 C 3.489374 4.245227 3.754785 4.600125 3.022532 11 H 3.705586 4.417106 3.176239 3.682838 3.956747 12 H 4.486327 5.436709 4.060082 4.859040 4.255925 13 H 3.176241 3.682840 3.705659 4.417227 2.844991 14 H 4.060124 4.859098 4.486353 5.436759 3.248339 15 H 2.143156 3.115324 2.793381 3.865993 1.098167 16 H 2.793381 3.865992 2.143156 3.115324 2.805083 6 7 8 9 10 6 H 0.000000 7 C 4.103982 0.000000 8 H 5.198617 1.097719 0.000000 9 C 4.389260 3.022552 3.516989 0.000000 10 C 3.516950 3.623037 4.389292 1.326635 0.000000 11 H 4.792040 2.845072 3.145762 1.098506 2.131129 12 H 5.067933 3.248308 3.551921 1.098351 2.130979 13 H 3.145627 3.956801 4.792129 2.131129 1.098506 14 H 3.551964 4.255899 5.067906 2.130979 1.098351 15 H 1.851820 2.805083 3.865703 3.183473 2.682534 16 H 3.865703 1.098167 1.851820 2.682554 3.183443 11 12 13 14 15 11 H 0.000000 12 H 1.848472 0.000000 13 H 2.513876 3.120234 0.000000 14 H 3.120234 2.513652 1.848472 0.000000 15 H 3.748410 3.577211 2.912439 2.688618 0.000000 16 H 2.912521 2.688620 3.748396 3.577133 2.214900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433802 2.3925993 1.7148012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3755406661 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781254743785E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0037 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959460 0.000049070 0.000313206 2 1 -0.000104577 -0.000014934 0.000115869 3 6 -0.000959501 -0.000048364 0.000313230 4 1 -0.000104564 0.000015013 0.000115878 5 6 -0.000315725 -0.000044934 -0.000377656 6 1 -0.000032721 -0.000003263 -0.000021405 7 6 -0.000315682 0.000045180 -0.000377650 8 1 -0.000032718 0.000003289 -0.000021400 9 6 0.001214268 -0.000067531 0.000086166 10 6 0.001214238 0.000066622 0.000086209 11 1 0.000056308 0.000038209 0.000132238 12 1 0.000149114 0.000037381 -0.000117360 13 1 0.000056272 -0.000038273 0.000132248 14 1 0.000149078 -0.000037470 -0.000117350 15 1 -0.000007158 0.000017784 -0.000131107 16 1 -0.000007172 -0.000017779 -0.000131115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214268 RMS 0.000344900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042562943 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.73086 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454730 0.725144 -0.219952 2 1 0 -2.148404 1.183724 -0.948108 3 6 0 -1.455268 -0.724088 -0.219945 4 1 0 -2.149296 -1.182160 -0.948085 5 6 0 -0.707929 1.504431 0.566725 6 1 0 -0.760467 2.599724 0.516066 7 6 0 -0.709033 -1.503924 0.566725 8 1 0 -0.762387 -2.599178 0.516078 9 6 0 2.061457 -0.664040 -0.359749 10 6 0 2.061961 0.662551 -0.359667 11 1 0 1.552739 -1.257406 -1.131752 12 1 0 2.563255 -1.257786 0.416214 13 1 0 1.553692 1.256398 -1.131597 14 1 0 2.564209 1.255821 0.416368 15 1 0 0.005500 1.107769 1.301389 16 1 0 0.004705 -1.107785 1.301372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.449232 2.156480 0.000000 4 H 2.156480 2.365884 1.105302 0.000000 5 C 1.335613 2.114838 2.478642 3.404403 0.000000 6 H 2.130206 2.464798 3.474506 4.286634 1.097722 7 C 2.478642 3.404403 1.335612 2.114838 3.008356 8 H 3.474506 4.286634 2.130206 2.464798 4.104283 9 C 3.783245 4.635012 3.520016 4.283111 3.637323 10 C 3.520021 4.283113 3.783278 4.635071 3.039614 11 H 3.715744 4.437488 3.188092 3.707352 3.952618 12 H 4.525585 5.479241 4.103421 4.906646 4.284057 13 H 3.188091 3.707352 3.715815 4.437608 2.839145 14 H 4.103460 4.906701 4.525609 5.479290 3.285011 15 H 2.143164 3.115334 2.793564 3.866142 1.098205 16 H 2.793564 3.866142 2.143163 3.115334 2.805571 6 7 8 9 10 6 H 0.000000 7 C 4.104283 0.000000 8 H 5.198903 1.097722 0.000000 9 C 4.402552 3.039634 3.533544 0.000000 10 C 3.533504 3.637337 4.402584 1.326591 0.000000 11 H 4.789957 2.839227 3.142532 1.098576 2.131117 12 H 5.092886 3.284982 3.587367 1.098387 2.130958 13 H 3.142396 3.952670 4.790044 2.131117 1.098576 14 H 3.587407 4.284030 5.092858 2.130958 1.098387 15 H 1.851856 2.805571 3.866241 3.182082 2.680738 16 H 3.866241 1.098205 1.851856 2.680758 3.182050 11 12 13 14 15 11 H 0.000000 12 H 1.848605 0.000000 13 H 2.513805 3.120266 0.000000 14 H 3.120266 2.513607 1.848606 0.000000 15 H 3.729367 3.594648 2.887631 2.711489 0.000000 16 H 2.887714 2.711491 3.729351 3.594569 2.215554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562925 2.3601998 1.6957868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1991303710 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779328662445E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919826 0.000052611 0.000311357 2 1 -0.000097792 -0.000015492 0.000117336 3 6 -0.000919876 -0.000051936 0.000311387 4 1 -0.000097779 0.000015567 0.000117349 5 6 -0.000288392 -0.000050357 -0.000392062 6 1 -0.000029256 -0.000003440 -0.000022900 7 6 -0.000288345 0.000050583 -0.000392059 8 1 -0.000029253 0.000003463 -0.000022895 9 6 0.001149504 -0.000084927 0.000101715 10 6 0.001149490 0.000084068 0.000101755 11 1 0.000057360 0.000048341 0.000157874 12 1 0.000137150 0.000047471 -0.000140581 13 1 0.000057317 -0.000048411 0.000157883 14 1 0.000137108 -0.000047546 -0.000140572 15 1 -0.000008697 0.000017742 -0.000132787 16 1 -0.000008713 -0.000017738 -0.000132799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149504 RMS 0.000331564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052520453 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98027 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468323 0.725159 -0.215802 2 1 0 -2.171701 1.183640 -0.934674 3 6 0 -1.468862 -0.724093 -0.215795 4 1 0 -2.172595 -1.182059 -0.934649 5 6 0 -0.711688 1.504570 0.561240 6 1 0 -0.765524 2.599852 0.511665 7 6 0 -0.712792 -1.504060 0.561241 8 1 0 -0.767445 -2.599302 0.511677 9 6 0 2.077896 -0.664026 -0.358164 10 6 0 2.078398 0.662525 -0.358081 11 1 0 1.551735 -1.257360 -1.118533 12 1 0 2.597119 -1.257788 0.406298 13 1 0 1.552685 1.256352 -1.118376 14 1 0 2.598071 1.255798 0.406453 15 1 0 0.011883 1.108059 1.286060 16 1 0 0.011088 -1.108080 1.286041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.449252 2.156436 0.000000 4 H 2.156436 2.365699 1.105316 0.000000 5 C 1.335580 2.114804 2.478717 3.404395 0.000000 6 H 2.130167 2.464728 3.474549 4.286551 1.097724 7 C 2.478717 3.404395 1.335580 2.114804 3.008630 8 H 3.474549 4.286551 2.130167 2.464728 4.104550 9 C 3.811268 4.669616 3.550122 4.320574 3.651013 10 C 3.550126 4.320575 3.811300 4.669674 3.055940 11 H 3.723715 4.456037 3.197392 3.729626 3.946262 12 H 4.565841 5.522719 4.147774 4.955204 4.313100 13 H 3.197389 3.729623 3.723783 4.456155 2.830214 14 H 4.147811 4.955256 4.565863 5.522767 3.322702 15 H 2.143177 3.115350 2.793734 3.866281 1.098243 16 H 2.793734 3.866281 2.143177 3.115350 2.806008 6 7 8 9 10 6 H 0.000000 7 C 4.104550 0.000000 8 H 5.199155 1.097724 0.000000 9 C 4.415263 3.055961 3.549349 0.000000 10 C 3.549308 3.651026 4.415294 1.326552 0.000000 11 H 4.785951 2.830297 3.136397 1.098659 2.131108 12 H 5.118580 3.322675 3.623680 1.098429 2.130950 13 H 3.136259 3.946312 4.786037 2.131108 1.098659 14 H 3.623717 4.313072 5.118551 2.130950 1.098429 15 H 1.851890 2.806008 3.866723 3.179963 2.678094 16 H 3.866723 1.098243 1.851890 2.678112 3.179929 11 12 13 14 15 11 H 0.000000 12 H 1.848766 0.000000 13 H 2.513713 3.120316 0.000000 14 H 3.120316 2.513586 1.848766 0.000000 15 H 3.707886 3.613123 2.859611 2.735673 0.000000 16 H 2.859694 2.735675 3.707867 3.613042 2.216139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700333 2.3292603 1.6773932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0321952644 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777458396923E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0037 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881292 0.000055552 0.000308663 2 1 -0.000091261 -0.000015881 0.000118026 3 6 -0.000881350 -0.000054906 0.000308699 4 1 -0.000091247 0.000015952 0.000118043 5 6 -0.000265264 -0.000054901 -0.000403986 6 1 -0.000026212 -0.000003566 -0.000024253 7 6 -0.000265211 0.000055111 -0.000403989 8 1 -0.000026210 0.000003588 -0.000024248 9 6 0.001089838 -0.000106151 0.000115527 10 6 0.001089845 0.000105332 0.000115566 11 1 0.000062449 0.000060695 0.000187499 12 1 0.000122111 0.000059777 -0.000168166 13 1 0.000062398 -0.000060773 0.000187505 14 1 0.000122061 -0.000059832 -0.000168158 15 1 -0.000010319 0.000017510 -0.000133355 16 1 -0.000010335 -0.000017505 -0.000133372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089845 RMS 0.000319859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064663381 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22967 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481736 0.725173 -0.211616 2 1 0 -2.194776 1.183567 -0.920983 3 6 0 -1.482276 -0.724098 -0.211608 4 1 0 -2.195670 -1.181968 -0.920956 5 6 0 -0.715193 1.504691 0.555492 6 1 0 -0.770195 2.599964 0.506943 7 6 0 -0.716297 -1.504178 0.555492 8 1 0 -0.772116 -2.599410 0.506956 9 6 0 2.093911 -0.664015 -0.356350 10 6 0 2.094412 0.662502 -0.356267 11 1 0 1.548622 -1.257301 -1.103304 12 1 0 2.632246 -1.257802 0.394827 13 1 0 1.549571 1.256293 -1.103147 14 1 0 2.633196 1.255788 0.394984 15 1 0 0.018372 1.108315 1.270328 16 1 0 0.017579 -1.108340 1.270308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105329 0.000000 3 C 1.449271 2.156398 0.000000 4 H 2.156398 2.365535 1.105329 0.000000 5 C 1.335550 2.114773 2.478782 3.404387 0.000000 6 H 2.130131 2.464667 3.474588 4.286477 1.097727 7 C 2.478782 3.404387 1.335550 2.114773 3.008870 8 H 3.474588 4.286477 2.130131 2.464667 4.104783 9 C 3.838756 4.703744 3.579619 4.357472 3.664125 10 C 3.579622 4.357470 3.838787 4.703802 3.071558 11 H 3.729394 4.472594 3.204024 3.749487 3.937647 12 H 4.607039 5.567026 4.193077 5.004579 4.343101 13 H 3.204019 3.749480 3.729461 4.472711 2.818144 14 H 4.193111 5.004627 4.607061 5.567073 3.361461 15 H 2.143194 3.115370 2.793889 3.866407 1.098282 16 H 2.793889 3.866407 2.143194 3.115370 2.806394 6 7 8 9 10 6 H 0.000000 7 C 4.104783 0.000000 8 H 5.199374 1.097727 0.000000 9 C 4.427407 3.071579 3.564430 0.000000 10 C 3.564388 3.664137 4.427438 1.326518 0.000000 11 H 4.779989 2.818228 3.127302 1.098758 2.131102 12 H 5.145049 3.361436 3.660897 1.098477 2.130956 13 H 3.127163 3.937695 4.780074 2.131102 1.098758 14 H 3.660930 4.343073 5.145021 2.130956 1.098477 15 H 1.851921 2.806394 3.867148 3.177278 2.674790 16 H 3.867148 1.098282 1.851922 2.674807 3.177242 11 12 13 14 15 11 H 0.000000 12 H 1.848956 0.000000 13 H 2.513594 3.120382 0.000000 14 H 3.120382 2.513590 1.848956 0.000000 15 H 3.684010 3.632815 2.828401 2.761391 0.000000 16 H 2.828482 2.761392 3.683989 3.632732 2.216655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845489 2.2997338 1.6596218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8747032701 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 -0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775636155678E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843793 0.000057619 0.000304658 2 1 -0.000085096 -0.000016029 0.000117623 3 6 -0.000843859 -0.000057004 0.000304701 4 1 -0.000085082 0.000016097 0.000117645 5 6 -0.000246850 -0.000058283 -0.000412374 6 1 -0.000023622 -0.000003623 -0.000025419 7 6 -0.000246789 0.000058482 -0.000412385 8 1 -0.000023620 0.000003642 -0.000025414 9 6 0.001035679 -0.000131179 0.000127060 10 6 0.001035709 0.000130404 0.000127092 11 1 0.000072431 0.000075242 0.000220531 12 1 0.000103228 0.000074303 -0.000199724 13 1 0.000072371 -0.000075332 0.000220533 14 1 0.000103168 -0.000074343 -0.000199720 15 1 -0.000011928 0.000017003 -0.000132391 16 1 -0.000011945 -0.000016999 -0.000132414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035709 RMS 0.000309878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079492395 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47908 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494922 0.725187 -0.207422 2 1 0 -2.217476 1.183503 -0.907161 3 6 0 -1.495462 -0.724102 -0.207414 4 1 0 -2.218373 -1.181888 -0.907132 5 6 0 -0.718501 1.504795 0.549546 6 1 0 -0.774525 2.600060 0.501947 7 6 0 -0.719605 -1.504280 0.549546 8 1 0 -0.776446 -2.599503 0.501961 9 6 0 2.109516 -0.664006 -0.354345 10 6 0 2.110017 0.662482 -0.354262 11 1 0 1.543503 -1.257225 -1.085947 12 1 0 2.668564 -1.257829 0.381597 13 1 0 1.544450 1.256219 -1.085789 14 1 0 2.669512 1.255790 0.381754 15 1 0 0.024800 1.108534 1.254376 16 1 0 0.024008 -1.108564 1.254353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449289 2.156365 0.000000 4 H 2.156365 2.365391 1.105339 0.000000 5 C 1.335522 2.114746 2.478838 3.404378 0.000000 6 H 2.130100 2.464615 3.474621 4.286412 1.097729 7 C 2.478838 3.404378 1.335522 2.114746 3.009075 8 H 3.474621 4.286412 2.130100 2.464615 4.104983 9 C 3.865672 4.737274 3.608472 4.393677 3.676738 10 C 3.608473 4.393672 3.865702 4.737332 3.086564 11 H 3.732799 4.487102 3.208013 3.766877 3.926864 12 H 4.649076 5.611986 4.239211 5.054576 4.374073 13 H 3.208006 3.766867 3.732865 4.487217 2.803045 14 H 4.239243 5.054620 4.649097 5.612033 3.401293 15 H 2.143213 3.115392 2.794025 3.866519 1.098319 16 H 2.794025 3.866519 2.143213 3.115392 2.806727 6 7 8 9 10 6 H 0.000000 7 C 4.104983 0.000000 8 H 5.199563 1.097729 0.000000 9 C 4.439038 3.086585 3.578853 0.000000 10 C 3.578810 3.676749 4.439068 1.326488 0.000000 11 H 4.772139 2.803129 3.115337 1.098872 2.131097 12 H 5.172296 3.401270 3.699010 1.098531 2.130975 13 H 3.115198 3.926910 4.772222 2.131097 1.098872 14 H 3.699040 4.374044 5.172269 2.130975 1.098531 15 H 1.851950 2.806727 3.867513 3.174260 2.671107 16 H 3.867513 1.098319 1.851950 2.671121 3.174221 11 12 13 14 15 11 H 0.000000 12 H 1.849174 0.000000 13 H 2.513444 3.120463 0.000000 14 H 3.120463 2.513619 1.849174 0.000000 15 H 3.657921 3.653889 2.794194 2.788845 0.000000 16 H 2.794274 2.788845 3.657896 3.653805 2.217098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997433 2.2715246 1.6424527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7261894550 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000313 0.000000 Ang= -0.04 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) = 0.773855649533E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807223 0.000058522 0.000298761 2 1 -0.000079399 -0.000015861 0.000115781 3 6 -0.000807294 -0.000057938 0.000298812 4 1 -0.000079383 0.000015927 0.000115808 5 6 -0.000233889 -0.000060208 -0.000415763 6 1 -0.000021545 -0.000003595 -0.000026317 7 6 -0.000233819 0.000060400 -0.000415787 8 1 -0.000021543 0.000003613 -0.000026311 9 6 0.000987654 -0.000159347 0.000135508 10 6 0.000987715 0.000158607 0.000135534 11 1 0.000087892 0.000091556 0.000255436 12 1 0.000080010 0.000090707 -0.000233988 13 1 0.000087821 -0.000091662 0.000255433 14 1 0.000079940 -0.000090726 -0.000233988 15 1 -0.000013460 0.000016149 -0.000129445 16 1 -0.000013478 -0.000016146 -0.000129474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987715 RMS 0.000301645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097578605 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72849 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507843 0.725201 -0.203254 2 1 0 -2.239653 1.183450 -0.893364 3 6 0 -1.508384 -0.724106 -0.203245 4 1 0 -2.240552 -1.181818 -0.893331 5 6 0 -0.721701 1.504882 0.543490 6 1 0 -0.778587 2.600140 0.496742 7 6 0 -0.722804 -1.504364 0.543489 8 1 0 -0.780509 -2.599580 0.496756 9 6 0 2.124763 -0.663998 -0.352207 10 6 0 2.125263 0.662462 -0.352124 11 1 0 1.536643 -1.257131 -1.066426 12 1 0 2.705923 -1.257869 0.366446 13 1 0 1.537589 1.256128 -1.066268 14 1 0 2.706870 1.255805 0.366603 15 1 0 0.030955 1.108715 1.238431 16 1 0 0.030166 -1.108749 1.238405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 C 1.449307 2.156337 0.000000 4 H 2.156337 2.365268 1.105346 0.000000 5 C 1.335496 2.114721 2.478885 3.404368 0.000000 6 H 2.130072 2.464572 3.474651 4.286357 1.097730 7 C 2.478885 3.404368 1.335496 2.114721 3.009246 8 H 3.474651 4.286357 2.130072 2.464572 4.105150 9 C 3.892029 4.770120 3.636696 4.429100 3.688993 10 C 3.636696 4.429092 3.892059 4.770179 3.101128 11 H 3.734113 4.499644 3.209577 3.781908 3.914162 12 H 4.691796 5.657374 4.286004 5.104942 4.405989 13 H 3.209569 3.781896 3.734178 4.499759 2.785245 14 H 4.286034 5.104982 4.691816 5.657422 3.442154 15 H 2.143231 3.115412 2.794142 3.866613 1.098354 16 H 2.794141 3.866612 2.143231 3.115412 2.807005 6 7 8 9 10 6 H 0.000000 7 C 4.105150 0.000000 8 H 5.199721 1.097730 0.000000 9 C 4.450254 3.101149 3.592746 0.000000 10 C 3.592703 3.689003 4.450284 1.326461 0.000000 11 H 4.762597 2.785328 3.100790 1.099000 2.131089 12 H 5.200291 3.442132 3.737964 1.098586 2.131005 13 H 3.100651 3.914206 4.762678 2.131089 1.099000 14 H 3.737992 4.405960 5.200264 2.131005 1.098586 15 H 1.851975 2.807005 3.867817 3.171226 2.667420 16 H 3.867817 1.098354 1.851975 2.667431 3.171183 11 12 13 14 15 11 H 0.000000 12 H 1.849415 0.000000 13 H 2.513259 3.120553 0.000000 14 H 3.120553 2.513675 1.849416 0.000000 15 H 3.629971 3.676483 2.757410 2.818197 0.000000 16 H 2.757487 2.818195 3.629942 3.676397 2.217464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154704 2.2444679 1.6258342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5855687698 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000321 0.000000 Ang= -0.04 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) = 0.772113143231E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771434 0.000058005 0.000290342 2 1 -0.000074234 -0.000015323 0.000112174 3 6 -0.000771507 -0.000057450 0.000290400 4 1 -0.000074218 0.000015386 0.000112207 5 6 -0.000227241 -0.000060429 -0.000412393 6 1 -0.000020058 -0.000003473 -0.000026822 7 6 -0.000227165 0.000060619 -0.000412430 8 1 -0.000020056 0.000003491 -0.000026815 9 6 0.000946538 -0.000189096 0.000139869 10 6 0.000946634 0.000188385 0.000139889 11 1 0.000108820 0.000108684 0.000289537 12 1 0.000052535 0.000108136 -0.000268594 13 1 0.000108736 -0.000108808 0.000289527 14 1 0.000052453 -0.000108131 -0.000268599 15 1 -0.000014893 0.000014900 -0.000124129 16 1 -0.000014910 -0.000014897 -0.000124164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946634 RMS 0.000295014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118827498 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.97790 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520486 0.725215 -0.199145 2 1 0 -2.261171 1.183408 -0.879765 3 6 0 -1.521027 -0.724111 -0.199135 4 1 0 -2.262072 -1.181760 -0.879729 5 6 0 -0.724906 1.504951 0.537432 6 1 0 -0.782485 2.600205 0.491413 7 6 0 -0.726009 -1.504431 0.537430 8 1 0 -0.784407 -2.599642 0.491428 9 6 0 2.139751 -0.663991 -0.350010 10 6 0 2.140250 0.662444 -0.349927 11 1 0 1.528492 -1.257018 -1.044833 12 1 0 2.744090 -1.257922 0.349296 13 1 0 1.529437 1.256018 -1.044675 14 1 0 2.745036 1.255832 0.349454 15 1 0 0.036596 1.108855 1.222760 16 1 0 0.035810 -1.108894 1.222730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449326 2.156315 0.000000 4 H 2.156315 2.365167 1.105349 0.000000 5 C 1.335471 2.114698 2.478923 3.404356 0.000000 6 H 2.130048 2.464540 3.474677 4.286312 1.097732 7 C 2.478923 3.404356 1.335471 2.114698 3.009383 8 H 3.474677 4.286312 2.130048 2.464540 4.105283 9 C 3.917906 4.802253 3.664379 4.463713 3.701098 10 C 3.664378 4.463702 3.917936 4.802314 3.115500 11 H 3.733726 4.510485 3.209169 3.794905 3.899980 12 H 4.735001 5.702922 4.333239 5.155382 4.438783 13 H 3.209160 3.794888 3.733789 4.510600 2.765338 14 H 4.333266 5.155418 4.735021 5.702971 3.483948 15 H 2.143245 3.115430 2.794234 3.866685 1.098386 16 H 2.794234 3.866685 2.143245 3.115430 2.807225 6 7 8 9 10 6 H 0.000000 7 C 4.105283 0.000000 8 H 5.199848 1.097732 0.000000 9 C 4.461215 3.115520 3.606309 0.000000 10 C 3.606266 3.701106 4.461245 1.326436 0.000000 11 H 4.751720 2.765419 3.084192 1.099135 2.131075 12 H 5.228965 3.483927 3.777659 1.098639 2.131042 13 H 3.084054 3.900022 4.751801 2.131075 1.099135 14 H 3.777684 4.438754 5.228939 2.131042 1.098639 15 H 1.851996 2.807224 3.868055 3.168572 2.664205 16 H 3.868055 1.098386 1.851996 2.664211 3.168526 11 12 13 14 15 11 H 0.000000 12 H 1.849669 0.000000 13 H 2.513037 3.120646 0.000000 14 H 3.120646 2.513754 1.849669 0.000000 15 H 3.600707 3.700689 2.718730 2.849546 0.000000 16 H 2.718802 2.849540 3.600675 3.700601 2.217750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315295 2.2183172 1.6096753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4509874613 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= -0.04 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) = 0.770408535379E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736257 0.000055907 0.000278815 2 1 -0.000069608 -0.000014389 0.000106581 3 6 -0.000736333 -0.000055383 0.000278881 4 1 -0.000069590 0.000014451 0.000106619 5 6 -0.000227646 -0.000058829 -0.000400465 6 1 -0.000019243 -0.000003263 -0.000026779 7 6 -0.000227563 0.000059022 -0.000400514 8 1 -0.000019241 0.000003280 -0.000026773 9 6 0.000913049 -0.000217882 0.000139060 10 6 0.000913184 0.000217196 0.000139074 11 1 0.000134200 0.000125082 0.000319087 12 1 0.000021791 0.000125173 -0.000300061 13 1 0.000134105 -0.000125226 0.000319070 14 1 0.000021696 -0.000125143 -0.000300073 15 1 -0.000016262 0.000013267 -0.000116240 16 1 -0.000016281 -0.000013264 -0.000116282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913184 RMS 0.000289555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138344395 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22732 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532862 0.725229 -0.195130 2 1 0 -2.281923 1.183376 -0.866552 3 6 0 -1.533404 -0.724116 -0.195118 4 1 0 -2.282827 -1.181712 -0.866512 5 6 0 -0.728260 1.505003 0.531497 6 1 0 -0.786355 2.600255 0.486068 7 6 0 -0.729362 -1.504480 0.531495 8 1 0 -0.788278 -2.599689 0.486084 9 6 0 2.154633 -0.663985 -0.347844 10 6 0 2.155132 0.662426 -0.347761 11 1 0 1.519683 -1.256889 -1.021415 12 1 0 2.782760 -1.257983 0.330188 13 1 0 1.520627 1.255892 -1.021258 14 1 0 2.783706 1.255867 0.330345 15 1 0 0.041460 1.108953 1.207653 16 1 0 0.040677 -1.108995 1.207619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.449345 2.156300 0.000000 4 H 2.156300 2.365088 1.105350 0.000000 5 C 1.335446 2.114676 2.478950 3.404342 0.000000 6 H 2.130029 2.464518 3.474699 4.286278 1.097732 7 C 2.478950 3.404342 1.335446 2.114676 3.009483 8 H 3.474699 4.286278 2.130029 2.464518 4.105382 9 C 3.943457 4.833718 3.691687 4.497567 3.713330 10 C 3.691685 4.497554 3.943488 4.833780 3.130013 11 H 3.732234 4.520076 3.207484 3.806406 3.884949 12 H 4.778460 5.748342 4.380666 5.205582 4.472346 13 H 3.207474 3.806387 3.732298 4.520192 2.744194 14 H 4.380691 5.205613 4.778481 5.748393 3.526533 15 H 2.143253 3.115442 2.794299 3.866733 1.098414 16 H 2.794299 3.866733 2.143253 3.115442 2.807382 6 7 8 9 10 6 H 0.000000 7 C 4.105382 0.000000 8 H 5.199944 1.097732 0.000000 9 C 4.472145 3.130032 3.619822 0.000000 10 C 3.619779 3.713338 4.472176 1.326411 0.000000 11 H 4.740029 2.744273 3.066325 1.099270 2.131051 12 H 5.258221 3.526512 3.817957 1.098683 2.131081 13 H 3.066188 3.884990 4.740109 2.131051 1.099270 14 H 3.817979 4.472318 5.258197 2.131081 1.098683 15 H 1.852011 2.807381 3.868224 3.166762 2.662012 16 H 3.868224 1.098414 1.852012 2.662012 3.166711 11 12 13 14 15 11 H 0.000000 12 H 1.849918 0.000000 13 H 2.512782 3.120730 0.000000 14 H 3.120730 2.513851 1.849918 0.000000 15 H 3.570868 3.726534 2.679099 2.882909 0.000000 16 H 2.679164 2.882898 3.570831 3.726445 2.217948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476678 2.1927471 1.5938453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3197893537 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= -0.04 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) = 0.768745926892E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701554 0.000052214 0.000263791 2 1 -0.000065472 -0.000013084 0.000098961 3 6 -0.000701629 -0.000051718 0.000263864 4 1 -0.000065455 0.000013144 0.000099004 5 6 -0.000235307 -0.000055471 -0.000378642 6 1 -0.000019160 -0.000002981 -0.000026026 7 6 -0.000235219 0.000055673 -0.000378707 8 1 -0.000019157 0.000002998 -0.000026020 9 6 0.000887488 -0.000242381 0.000132185 10 6 0.000887663 0.000241714 0.000132189 11 1 0.000161750 0.000138777 0.000339853 12 1 -0.000010101 0.000139922 -0.000324221 13 1 0.000161642 -0.000138940 0.000339828 14 1 -0.000010207 -0.000139870 -0.000324241 15 1 -0.000017633 0.000011327 -0.000105887 16 1 -0.000017650 -0.000011324 -0.000105933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887663 RMS 0.000284525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158204518 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.47675 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545005 0.725243 -0.191240 2 1 0 -2.301837 1.183355 -0.853913 3 6 0 -1.545548 -0.724121 -0.191228 4 1 0 -2.302745 -1.181677 -0.853867 5 6 0 -0.731926 1.505035 0.525821 6 1 0 -0.790365 2.600287 0.480836 7 6 0 -0.733027 -1.504509 0.525818 8 1 0 -0.792288 -2.599718 0.480853 9 6 0 2.169602 -0.663978 -0.345814 10 6 0 2.170100 0.662409 -0.345732 11 1 0 1.510977 -1.256750 -0.996588 12 1 0 2.821572 -1.258049 0.309308 13 1 0 1.511922 1.255756 -0.996432 14 1 0 2.822517 1.255908 0.309464 15 1 0 0.045289 1.109005 1.193398 16 1 0 0.044510 -1.109050 1.193358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449364 2.156290 0.000000 4 H 2.156290 2.365032 1.105349 0.000000 5 C 1.335422 2.114655 2.478967 3.404326 0.000000 6 H 2.130014 2.464508 3.474718 4.286255 1.097732 7 C 2.478967 3.404326 1.335422 2.114655 3.009545 8 H 3.474718 4.286255 2.130014 2.464508 4.105444 9 C 3.968896 4.864624 3.718851 4.530785 3.726021 10 C 3.718847 4.530768 3.968927 4.864689 3.145057 11 H 3.730403 4.529020 3.205408 3.817130 3.869858 12 H 4.821928 5.793346 4.428019 5.255229 4.506535 13 H 3.205399 3.817108 3.730467 4.529138 2.722912 14 H 4.428043 5.255256 4.821950 5.793399 3.569726 15 H 2.143253 3.115447 2.794334 3.866754 1.098436 16 H 2.794334 3.866754 2.143253 3.115447 2.807472 6 7 8 9 10 6 H 0.000000 7 C 4.105444 0.000000 8 H 5.200006 1.097732 0.000000 9 C 4.483323 3.145074 3.633629 0.000000 10 C 3.633585 3.726028 4.483354 1.326387 0.000000 11 H 4.728180 2.722987 3.048184 1.099396 2.131016 12 H 5.287936 3.569705 3.858690 1.098713 2.131115 13 H 3.048050 3.869898 4.728259 2.131016 1.099396 14 H 3.858710 4.506508 5.287915 2.131115 1.098713 15 H 1.852022 2.807472 3.868318 3.166283 2.661426 16 H 3.868318 1.098437 1.852023 2.661419 3.166227 11 12 13 14 15 11 H 0.000000 12 H 1.850142 0.000000 13 H 2.512506 3.120794 0.000000 14 H 3.120794 2.513957 1.850142 0.000000 15 H 3.541338 3.753972 2.639678 2.918204 0.000000 16 H 2.639735 2.918187 3.541297 3.753880 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635902 2.1673817 1.5781868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1886900041 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000320 0.000000 Ang= -0.04 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) = 0.767133003876E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667270 0.000047071 0.000245247 2 1 -0.000061758 -0.000011478 0.000089531 3 6 -0.000667342 -0.000046604 0.000245326 4 1 -0.000061741 0.000011536 0.000089578 5 6 -0.000249403 -0.000050604 -0.000346717 6 1 -0.000019788 -0.000002656 -0.000024457 7 6 -0.000249312 0.000050819 -0.000346794 8 1 -0.000019785 0.000002673 -0.000024452 9 6 0.000869245 -0.000259113 0.000118919 10 6 0.000869443 0.000258459 0.000118923 11 1 0.000187973 0.000147760 0.000348219 12 1 -0.000039955 0.000150328 -0.000337156 13 1 0.000187857 -0.000147938 0.000348188 14 1 -0.000040070 -0.000150257 -0.000337183 15 1 -0.000019039 0.000009226 -0.000093561 16 1 -0.000019055 -0.000009222 -0.000093611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869443 RMS 0.000278984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175442915 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72616 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556962 0.725257 -0.187511 2 1 0 -2.320871 1.183346 -0.842022 3 6 0 -1.557506 -0.724126 -0.187497 4 1 0 -2.321783 -1.181654 -0.841971 5 6 0 -0.736064 1.505047 0.520541 6 1 0 -0.794690 2.600301 0.475863 7 6 0 -0.737164 -1.504518 0.520536 8 1 0 -0.796614 -2.599729 0.475881 9 6 0 2.184859 -0.663972 -0.344023 10 6 0 2.185357 0.662391 -0.343941 11 1 0 1.503166 -1.256610 -0.970904 12 1 0 2.860143 -1.258113 0.286992 13 1 0 1.504111 1.255618 -0.970750 14 1 0 2.861089 1.255946 0.287146 15 1 0 0.047857 1.109008 1.180255 16 1 0 0.047082 -1.109055 1.180209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 C 1.449383 2.156288 0.000000 4 H 2.156288 2.365000 1.105345 0.000000 5 C 1.335397 2.114636 2.478971 3.404307 0.000000 6 H 2.130003 2.464510 3.474731 4.286244 1.097732 7 C 2.478971 3.404307 1.335397 2.114636 3.009565 8 H 3.474731 4.286244 2.130003 2.464510 4.105465 9 C 3.994456 4.895119 3.746119 4.563525 3.739505 10 C 3.746115 4.563505 3.994487 4.895186 3.161029 11 H 3.729060 4.537980 3.203901 3.827856 3.855556 12 H 4.865155 5.837663 4.475031 5.304033 4.541179 13 H 3.203891 3.827830 3.729125 4.538100 2.702693 14 H 4.475054 5.304055 4.865178 5.837719 3.613313 15 H 2.143244 3.115446 2.794337 3.866746 1.098454 16 H 2.794337 3.866746 2.143244 3.115446 2.807491 6 7 8 9 10 6 H 0.000000 7 C 4.105466 0.000000 8 H 5.200031 1.097732 0.000000 9 C 4.495042 3.161043 3.648092 0.000000 10 C 3.648049 3.739512 4.495074 1.326363 0.000000 11 H 4.716889 2.702764 3.030866 1.099502 2.130969 12 H 5.317974 3.613292 3.899678 1.098723 2.131137 13 H 3.030735 3.855594 4.716967 2.130969 1.099502 14 H 3.899696 4.541151 5.317955 2.131138 1.098723 15 H 1.852029 2.807491 3.868334 3.167594 2.662996 16 H 3.868334 1.098454 1.852029 2.662981 3.167534 11 12 13 14 15 11 H 0.000000 12 H 1.850322 0.000000 13 H 2.512228 3.120830 0.000000 14 H 3.120830 2.514059 1.850322 0.000000 15 H 3.513055 3.782874 2.601729 2.955251 0.000000 16 H 2.601777 2.955227 3.513010 3.782780 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789818 2.1418554 1.5625435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0542301623 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= -0.04 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) = 0.765578867775E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633458 0.000040798 0.000223683 2 1 -0.000058410 -0.000009684 0.000078794 3 6 -0.000633525 -0.000040359 0.000223767 4 1 -0.000058395 0.000009740 0.000078842 5 6 -0.000267749 -0.000044645 -0.000306236 6 1 -0.000020995 -0.000002316 -0.000022086 7 6 -0.000267658 0.000044875 -0.000306323 8 1 -0.000020992 0.000002333 -0.000022081 9 6 0.000856323 -0.000265522 0.000099971 10 6 0.000856545 0.000264880 0.000099965 11 1 0.000208928 0.000150660 0.000342639 12 1 -0.000064224 0.000154779 -0.000336609 13 1 0.000208809 -0.000150851 0.000342606 14 1 -0.000064344 -0.000154694 -0.000336641 15 1 -0.000020421 0.000007148 -0.000080121 16 1 -0.000020435 -0.000007143 -0.000080171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856545 RMS 0.000272104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188292741 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 9.97556 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568771 0.725271 -0.183973 2 1 0 -2.339004 1.183349 -0.831028 3 6 0 -1.569315 -0.724131 -0.183958 4 1 0 -2.339920 -1.181644 -0.830971 5 6 0 -0.740801 1.505036 0.515776 6 1 0 -0.799491 2.600295 0.471297 7 6 0 -0.741900 -1.504504 0.515770 8 1 0 -0.801415 -2.599719 0.471315 9 6 0 2.200568 -0.663965 -0.342561 10 6 0 2.201067 0.662372 -0.342481 11 1 0 1.496924 -1.256479 -0.944968 12 1 0 2.898117 -1.258168 0.263673 13 1 0 1.497869 1.255489 -0.944815 14 1 0 2.899063 1.255976 0.263826 15 1 0 0.049010 1.108961 1.168425 16 1 0 0.048240 -1.109009 1.168373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449402 2.156294 0.000000 4 H 2.156294 2.364994 1.105339 0.000000 5 C 1.335372 2.114620 2.478962 3.404286 0.000000 6 H 2.129996 2.464525 3.474737 4.286244 1.097731 7 C 2.478962 3.404286 1.335372 2.114620 3.009540 8 H 3.474737 4.286244 2.129996 2.464525 4.105443 9 C 4.020329 4.925331 3.773698 4.595929 3.754059 10 C 3.773693 4.595905 4.020361 4.925402 3.178251 11 H 3.728931 4.547536 3.203802 3.839266 3.842805 12 H 4.907903 5.881056 4.521451 5.351741 4.576088 13 H 3.203793 3.839238 3.728997 4.547659 2.684631 14 H 4.521473 5.351759 4.907927 5.881115 3.657065 15 H 2.143226 3.115439 2.794306 3.866710 1.098466 16 H 2.794306 3.866710 2.143226 3.115439 2.807437 6 7 8 9 10 6 H 0.000000 7 C 4.105444 0.000000 8 H 5.200014 1.097731 0.000000 9 C 4.507562 3.178263 3.663528 0.000000 10 C 3.663486 3.754065 4.507594 1.326338 0.000000 11 H 4.706807 2.684698 3.015379 1.099582 2.130915 12 H 5.348191 3.657042 3.940737 1.098714 2.131144 13 H 3.015251 3.842842 4.706884 2.130915 1.099583 14 H 3.940754 4.576062 5.348175 2.131145 1.098714 15 H 1.852031 2.807436 3.868268 3.171049 2.667138 16 H 3.868268 1.098466 1.852031 2.667115 3.170983 11 12 13 14 15 11 H 0.000000 12 H 1.850448 0.000000 13 H 2.511968 3.120835 0.000000 14 H 3.120835 2.514145 1.850448 0.000000 15 H 3.486860 3.813042 2.566408 2.993780 0.000000 16 H 2.566445 2.993748 3.486809 3.812946 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935474 2.1158966 1.5467995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9134868963 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764091033420E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600211 0.000033891 0.000200179 2 1 -0.000055376 -0.000007841 0.000067505 3 6 -0.000600273 -0.000033476 0.000200262 4 1 -0.000055362 0.000007893 0.000067553 5 6 -0.000287048 -0.000038134 -0.000260604 6 1 -0.000022515 -0.000001982 -0.000019106 7 6 -0.000286962 0.000038377 -0.000260694 8 1 -0.000022513 0.000002001 -0.000019102 9 6 0.000845435 -0.000261248 0.000077256 10 6 0.000845662 0.000260615 0.000077251 11 1 0.000221735 0.000147466 0.000324737 12 1 -0.000080373 0.000152870 -0.000323312 13 1 0.000221615 -0.000147660 0.000324703 14 1 -0.000080494 -0.000152779 -0.000323347 15 1 -0.000021655 0.000005265 -0.000066616 16 1 -0.000021666 -0.000005259 -0.000066665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845662 RMS 0.000263511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195481329 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.22495 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580447 0.725285 -0.180656 2 1 0 -2.356229 1.183365 -0.821036 3 6 0 -1.580992 -0.724136 -0.180640 4 1 0 -2.357149 -1.181647 -0.820972 5 6 0 -0.746203 1.505002 0.511609 6 1 0 -0.804868 2.600266 0.467255 7 6 0 -0.747301 -1.504466 0.511601 8 1 0 -0.806792 -2.599686 0.467274 9 6 0 2.216813 -0.663958 -0.341486 10 6 0 2.217313 0.662354 -0.341406 11 1 0 1.492656 -1.256365 -0.919290 12 1 0 2.935222 -1.258211 0.239780 13 1 0 1.493602 1.255375 -0.919139 14 1 0 2.936169 1.255995 0.239932 15 1 0 0.048697 1.108866 1.158023 16 1 0 0.047931 -1.108913 1.157964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105333 0.000000 3 C 1.449421 2.156307 0.000000 4 H 2.156307 2.365013 1.105333 0.000000 5 C 1.335348 2.114610 2.478939 3.404263 0.000000 6 H 2.129992 2.464553 3.474736 4.286254 1.097730 7 C 2.478939 3.404263 1.335348 2.114610 3.009468 8 H 3.474736 4.286254 2.129992 2.464553 4.105375 9 C 4.046610 4.955329 3.801686 4.628071 3.769832 10 C 3.801681 4.628043 4.046643 4.955403 3.196892 11 H 3.730480 4.558054 3.205649 3.851785 3.832116 12 H 4.949979 5.923351 4.567076 5.398171 4.611088 13 H 3.205641 3.851754 3.730547 4.558179 2.669472 14 H 4.567097 5.398185 4.950005 5.923414 3.700768 15 H 2.143200 3.115428 2.794244 3.866648 1.098472 16 H 2.794244 3.866648 2.143200 3.115428 2.807308 6 7 8 9 10 6 H 0.000000 7 C 4.105375 0.000000 8 H 5.199953 1.097730 0.000000 9 C 4.521038 3.196902 3.680126 0.000000 10 C 3.680084 3.769836 4.521070 1.326312 0.000000 11 H 4.698375 2.669534 3.002421 1.099639 2.130859 12 H 5.378463 3.700744 3.981706 1.098689 2.131136 13 H 3.002297 3.832152 4.698452 2.130859 1.099639 14 H 3.981721 4.611063 5.378450 2.131136 1.098690 15 H 1.852028 2.807307 3.868120 3.176816 2.674053 16 H 3.868120 1.098473 1.852029 2.674020 3.176746 11 12 13 14 15 11 H 0.000000 12 H 1.850526 0.000000 13 H 2.511740 3.120814 0.000000 14 H 3.120814 2.514206 1.850526 0.000000 15 H 3.463317 3.844249 2.534526 3.033486 0.000000 16 H 2.534553 3.033447 3.463262 3.844150 2.217779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070644 2.0893975 1.5309105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7647831839 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762673170094E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567541 0.000026981 0.000176192 2 1 -0.000052555 -0.000006095 0.000056507 3 6 -0.000567595 -0.000026589 0.000176271 4 1 -0.000052543 0.000006145 0.000056551 5 6 -0.000303892 -0.000031666 -0.000214261 6 1 -0.000024010 -0.000001671 -0.000015863 7 6 -0.000303816 0.000031919 -0.000214344 8 1 -0.000024008 0.000001690 -0.000015859 9 6 0.000832866 -0.000248862 0.000053564 10 6 0.000833079 0.000248241 0.000053560 11 1 0.000226193 0.000139848 0.000299205 12 1 -0.000088427 0.000145955 -0.000301312 13 1 0.000226079 -0.000140044 0.000299175 14 1 -0.000088544 -0.000145862 -0.000301345 15 1 -0.000022638 0.000003693 -0.000053998 16 1 -0.000022647 -0.000003685 -0.000054043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833079 RMS 0.000253483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.197006184 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.47432 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591983 0.725298 -0.177581 2 1 0 -2.372557 1.183394 -0.812087 3 6 0 -1.592529 -0.724141 -0.177563 4 1 0 -2.373481 -1.181664 -0.812018 5 6 0 -0.752264 1.504946 0.508069 6 1 0 -0.810846 2.600216 0.463800 7 6 0 -0.753360 -1.504404 0.508060 8 1 0 -0.812770 -2.599631 0.463820 9 6 0 2.233581 -0.663952 -0.340811 10 6 0 2.234081 0.662335 -0.340732 11 1 0 1.490437 -1.256271 -0.894156 12 1 0 2.971326 -1.258241 0.215610 13 1 0 1.491383 1.255279 -0.894006 14 1 0 2.972274 1.256001 0.215760 15 1 0 0.046970 1.108726 1.149067 16 1 0 0.046209 -1.108771 1.149002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105327 0.000000 3 C 1.449439 2.156329 0.000000 4 H 2.156328 2.365058 1.105327 0.000000 5 C 1.335325 2.114606 2.478904 3.404239 0.000000 6 H 2.129991 2.464592 3.474726 4.286275 1.097729 7 C 2.478904 3.404239 1.335325 2.114606 3.009350 8 H 3.474726 4.286275 2.129991 2.464592 4.105261 9 C 4.073278 4.985108 3.830064 4.659945 3.786817 10 C 3.830058 4.659913 4.073313 4.985185 3.216941 11 H 3.733819 4.569620 3.209571 3.865511 3.823645 12 H 4.991274 5.964464 4.611792 5.443239 4.646058 13 H 3.209563 3.865477 3.733887 4.569748 2.657461 14 H 4.611811 5.443249 4.991301 5.964531 3.744275 15 H 2.143170 3.115416 2.794155 3.866565 1.098473 16 H 2.794156 3.866565 2.143170 3.115416 2.807111 6 7 8 9 10 6 H 0.000000 7 C 4.105262 0.000000 8 H 5.199848 1.097729 0.000000 9 C 4.535497 3.216949 3.697911 0.000000 10 C 3.697869 3.786821 4.535530 1.326287 0.000000 11 H 4.691742 2.657518 2.992236 1.099679 2.130805 12 H 5.408707 3.744250 4.022477 1.098659 2.131117 13 H 2.992115 3.823678 4.691818 2.130805 1.099680 14 H 4.022491 4.646033 5.408696 2.131117 1.098659 15 H 1.852021 2.807110 3.867897 3.184869 2.683695 16 H 3.867898 1.098474 1.852022 2.683655 3.184793 11 12 13 14 15 11 H 0.000000 12 H 1.850572 0.000000 13 H 2.511550 3.120780 0.000000 14 H 3.120780 2.514243 1.850572 0.000000 15 H 3.442610 3.876304 2.506383 3.074110 0.000000 16 H 2.506401 3.074064 3.442550 3.876202 2.217497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194238 2.0624244 1.5149066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6079877635 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 -0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761324933500E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535327 0.000020680 0.000153090 2 1 -0.000049798 -0.000004565 0.000046465 3 6 -0.000535376 -0.000020308 0.000153165 4 1 -0.000049790 0.000004610 0.000046505 5 6 -0.000315978 -0.000025740 -0.000171114 6 1 -0.000025192 -0.000001392 -0.000012728 7 6 -0.000315912 0.000025998 -0.000171189 8 1 -0.000025191 0.000001412 -0.000012724 9 6 0.000815841 -0.000233089 0.000031612 10 6 0.000816032 0.000232482 0.000031613 11 1 0.000225043 0.000130599 0.000272003 12 1 -0.000091243 0.000136767 -0.000276455 13 1 0.000224938 -0.000130794 0.000271979 14 1 -0.000091353 -0.000136673 -0.000276483 15 1 -0.000023344 0.000002460 -0.000042850 16 1 -0.000023350 -0.000002449 -0.000042890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816032 RMS 0.000242744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194722905 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.72369 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603353 0.725310 -0.174757 2 1 0 -2.388012 1.183433 -0.804175 3 6 0 -1.603900 -0.724145 -0.174738 4 1 0 -2.388940 -1.181692 -0.804100 5 6 0 -0.758918 1.504869 0.505139 6 1 0 -0.817380 2.600147 0.460931 7 6 0 -0.760013 -1.504323 0.505129 8 1 0 -0.819304 -2.599557 0.460952 9 6 0 2.250788 -0.663946 -0.340513 10 6 0 2.251288 0.662316 -0.340435 11 1 0 1.490063 -1.256193 -0.869575 12 1 0 3.006438 -1.258261 0.191255 13 1 0 1.491009 1.255199 -0.869426 14 1 0 3.007386 1.255998 0.191403 15 1 0 0.043955 1.108550 1.141505 16 1 0 0.043198 -1.108593 1.141434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.449455 2.156357 0.000000 4 H 2.156357 2.365125 1.105320 0.000000 5 C 1.335305 2.114609 2.478857 3.404216 0.000000 6 H 2.129992 2.464641 3.474709 4.286305 1.097728 7 C 2.478857 3.404216 1.335305 2.114609 3.009192 8 H 3.474709 4.286305 2.129992 2.464641 4.105108 9 C 4.100233 5.014604 3.858721 4.691487 3.804894 10 C 3.858714 4.691452 4.100269 5.014685 3.238245 11 H 3.738763 4.582086 3.215351 3.880270 3.817226 12 H 5.031769 6.004402 4.655583 5.486957 4.680953 13 H 3.215342 3.880233 3.738831 4.582216 2.648384 14 H 4.655601 5.486962 5.031797 6.004472 3.787534 15 H 2.143138 3.115404 2.794046 3.866467 1.098469 16 H 2.794046 3.866467 2.143138 3.115404 2.806857 6 7 8 9 10 6 H 0.000000 7 C 4.105108 0.000000 8 H 5.199704 1.097728 0.000000 9 C 4.550854 3.238251 3.716773 0.000000 10 C 3.716732 3.804896 4.550887 1.326262 0.000000 11 H 4.686779 2.648437 2.984645 1.099712 2.130759 12 H 5.438899 3.787509 4.063018 1.098633 2.131094 13 H 2.984526 3.817258 4.686854 2.130759 1.099712 14 H 4.063030 4.680928 5.438890 2.131094 1.098633 15 H 1.852009 2.806857 3.867613 3.195033 2.695847 16 H 3.867613 1.098470 1.852010 2.695799 3.194952 11 12 13 14 15 11 H 0.000000 12 H 1.850610 0.000000 13 H 2.511392 3.120745 0.000000 14 H 3.120745 2.514259 1.850611 0.000000 15 H 3.424571 3.909102 2.481797 3.115503 0.000000 16 H 2.481806 3.115451 3.424504 3.908997 2.217144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306263 2.0351619 1.4988666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4442106361 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000394 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760043504603E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503415 0.000015346 0.000131683 2 1 -0.000046987 -0.000003299 0.000037689 3 6 -0.000503461 -0.000014994 0.000131755 4 1 -0.000046982 0.000003342 0.000037726 5 6 -0.000322636 -0.000020606 -0.000133307 6 1 -0.000025922 -0.000001149 -0.000009950 7 6 -0.000322579 0.000020866 -0.000133373 8 1 -0.000025921 0.000001170 -0.000009945 9 6 0.000793382 -0.000218683 0.000013098 10 6 0.000793546 0.000218093 0.000013107 11 1 0.000222331 0.000122389 0.000247920 12 1 -0.000092946 0.000128178 -0.000253808 13 1 0.000222235 -0.000122583 0.000247902 14 1 -0.000093049 -0.000128082 -0.000253831 15 1 -0.000023797 0.000001521 -0.000033314 16 1 -0.000023800 -0.000001508 -0.000033351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793546 RMS 0.000232040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191763808 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97308 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614528 0.725322 -0.172189 2 1 0 -2.402616 1.183481 -0.797272 3 6 0 -1.615076 -0.724149 -0.172168 4 1 0 -2.403548 -1.181729 -0.797190 5 6 0 -0.766080 1.504777 0.502778 6 1 0 -0.824389 2.600063 0.458607 7 6 0 -0.767174 -1.504225 0.502766 8 1 0 -0.826314 -2.599468 0.458630 9 6 0 2.268321 -0.663941 -0.340546 10 6 0 2.268821 0.662298 -0.340468 11 1 0 1.491188 -1.256127 -0.845340 12 1 0 3.040662 -1.258274 0.166615 13 1 0 1.492133 1.255129 -0.845192 14 1 0 3.041609 1.255989 0.166763 15 1 0 0.039791 1.108349 1.135260 16 1 0 0.039039 -1.108389 1.135183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105315 0.000000 3 C 1.449471 2.156392 0.000000 4 H 2.156392 2.365210 1.105315 0.000000 5 C 1.335288 2.114618 2.478801 3.404193 0.000000 6 H 2.129994 2.464698 3.474686 4.286341 1.097726 7 C 2.478801 3.404194 1.335288 2.114618 3.009002 8 H 3.474686 4.286341 2.129994 2.464698 4.104924 9 C 4.127337 5.043731 3.887512 4.722604 3.823888 10 C 3.887504 4.722565 4.127373 5.043814 3.260591 11 H 3.744963 4.595183 3.222582 3.895744 3.812515 12 H 5.071512 6.043221 4.698506 5.529394 4.715796 13 H 3.222572 3.895703 3.745030 4.595314 2.641756 14 H 4.698521 5.529394 5.071541 6.043294 3.830573 15 H 2.143106 3.115393 2.793922 3.866359 1.098461 16 H 2.793922 3.866359 2.143106 3.115394 2.806561 6 7 8 9 10 6 H 0.000000 7 C 4.104924 0.000000 8 H 5.199531 1.097726 0.000000 9 C 4.566971 3.260595 3.736537 0.000000 10 C 3.736496 3.823889 4.567004 1.326239 0.000000 11 H 4.683202 2.641806 2.979214 1.099745 2.130719 12 H 5.469062 3.830548 4.103361 1.098615 2.131072 13 H 2.979096 3.812544 4.683275 2.130719 1.099745 14 H 4.103370 4.715772 5.469055 2.131072 1.098615 15 H 1.851992 2.806561 3.867283 3.207080 2.710223 16 H 3.867283 1.098461 1.851993 2.710167 3.206993 11 12 13 14 15 11 H 0.000000 12 H 1.850656 0.000000 13 H 2.511257 3.120719 0.000000 14 H 3.120719 2.514263 1.850657 0.000000 15 H 3.408824 3.942639 2.460291 3.157640 0.000000 16 H 2.460292 3.157582 3.408751 3.942530 2.216738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407382 2.0078326 1.4828840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2751602227 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758825291394E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471745 0.000011031 0.000112132 2 1 -0.000044058 -0.000002290 0.000030137 3 6 -0.000471790 -0.000010699 0.000112203 4 1 -0.000044056 0.000002329 0.000030171 5 6 -0.000324475 -0.000016273 -0.000101091 6 1 -0.000026204 -0.000000939 -0.000007605 7 6 -0.000324426 0.000016533 -0.000101147 8 1 -0.000026204 0.000000959 -0.000007600 9 6 0.000766049 -0.000208689 -0.000001565 10 6 0.000766186 0.000208118 -0.000001543 11 1 0.000221415 0.000116845 0.000229264 12 1 -0.000096908 0.000122083 -0.000236054 13 1 0.000221325 -0.000117041 0.000229252 14 1 -0.000097004 -0.000121981 -0.000236070 15 1 -0.000024052 0.000000809 -0.000025226 16 1 -0.000024052 -0.000000795 -0.000025259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766186 RMS 0.000221874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191241559 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.22248 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625473 0.725334 -0.169883 2 1 0 -2.416380 1.183536 -0.791354 3 6 0 -1.626022 -0.724152 -0.169861 4 1 0 -2.417317 -1.181774 -0.791266 5 6 0 -0.773667 1.504674 0.500944 6 1 0 -0.831790 2.599969 0.456776 7 6 0 -0.774760 -1.504117 0.500930 8 1 0 -0.833715 -2.599369 0.456799 9 6 0 2.286067 -0.663937 -0.340863 10 6 0 2.286566 0.662280 -0.340785 11 1 0 1.493453 -1.256068 -0.821138 12 1 0 3.074126 -1.258285 0.141477 13 1 0 1.494398 1.255064 -0.820989 14 1 0 3.075072 1.255978 0.141625 15 1 0 0.034598 1.108134 1.130269 16 1 0 0.033851 -1.108169 1.130186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105309 0.000000 3 C 1.449485 2.156430 0.000000 4 H 2.156430 2.365310 1.105309 0.000000 5 C 1.335273 2.114632 2.478740 3.404173 0.000000 6 H 2.129998 2.464759 3.474659 4.286383 1.097725 7 C 2.478740 3.404173 1.335273 2.114632 3.008791 8 H 3.474659 4.286383 2.129998 2.464759 4.104719 9 C 4.154450 5.072387 3.916288 4.753192 3.843629 10 C 3.916278 4.753149 4.154486 5.072473 3.283772 11 H 3.752038 4.608617 3.230824 3.911590 3.809124 12 H 5.110569 6.080980 4.740635 5.570620 4.750649 13 H 3.230812 3.911544 3.752104 4.608749 2.637030 14 H 4.740648 5.570614 5.110599 6.081057 3.873467 15 H 2.143074 3.115383 2.793791 3.866246 1.098447 16 H 2.793791 3.866246 2.143074 3.115384 2.806240 6 7 8 9 10 6 H 0.000000 7 C 4.104720 0.000000 8 H 5.199338 1.097725 0.000000 9 C 4.583703 3.283775 3.757021 0.000000 10 C 3.756978 3.843628 4.583737 1.326217 0.000000 11 H 4.680688 2.637079 2.975448 1.099782 2.130687 12 H 5.499246 3.873443 4.143568 1.098607 2.131055 13 H 2.975332 3.809150 4.680759 2.130687 1.099782 14 H 4.143573 4.750624 5.499241 2.131055 1.098607 15 H 1.851970 2.806239 3.866924 3.220803 2.726563 16 H 3.866924 1.098448 1.851970 2.726501 3.220710 11 12 13 14 15 11 H 0.000000 12 H 1.850718 0.000000 13 H 2.511132 3.120706 0.000000 14 H 3.120706 2.514263 1.850718 0.000000 15 H 3.394952 3.976981 2.441314 3.200587 0.000000 16 H 2.441307 3.200524 3.394872 3.976867 2.216303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498360 1.9806405 1.4670448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1025763054 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757666806172E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440350 0.000007596 0.000094153 2 1 -0.000041010 -0.000001492 0.000023589 3 6 -0.000440392 -0.000007283 0.000094223 4 1 -0.000041011 0.000001528 0.000023621 5 6 -0.000322662 -0.000012610 -0.000073557 6 1 -0.000026133 -0.000000758 -0.000005638 7 6 -0.000322620 0.000012868 -0.000073605 8 1 -0.000026134 0.000000778 -0.000005633 9 6 0.000735142 -0.000204200 -0.000012853 10 6 0.000735258 0.000203651 -0.000012825 11 1 0.000224161 0.000114497 0.000216205 12 1 -0.000104941 0.000119195 -0.000223622 13 1 0.000224076 -0.000114701 0.000216200 14 1 -0.000105032 -0.000119083 -0.000223633 15 1 -0.000024176 0.000000261 -0.000018297 16 1 -0.000024175 -0.000000246 -0.000018327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735258 RMS 0.000212525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.194968938 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47189 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636154 0.725344 -0.167848 2 1 0 -2.429293 1.183595 -0.786424 3 6 0 -1.636704 -0.724154 -0.167825 4 1 0 -2.430234 -1.181823 -0.786329 5 6 0 -0.781615 1.504566 0.499607 6 1 0 -0.839514 2.599870 0.455395 7 6 0 -0.782707 -1.504003 0.499593 8 1 0 -0.841440 -2.599264 0.455420 9 6 0 2.303929 -0.663933 -0.341426 10 6 0 2.304427 0.662263 -0.341348 11 1 0 1.496562 -1.256010 -0.796636 12 1 0 3.106935 -1.258296 0.115583 13 1 0 1.497505 1.255000 -0.796486 14 1 0 3.107879 1.255968 0.115733 15 1 0 0.028456 1.107912 1.126504 16 1 0 0.027713 -1.107943 1.126415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105305 0.000000 3 C 1.449499 2.156471 0.000000 4 H 2.156471 2.365418 1.105305 0.000000 5 C 1.335260 2.114649 2.478676 3.404154 0.000000 6 H 2.130004 2.464822 3.474630 4.286429 1.097724 7 C 2.478676 3.404154 1.335260 2.114649 3.008569 8 H 3.474630 4.286429 2.130003 2.464822 4.104503 9 C 4.181445 5.100468 3.944915 4.783143 3.863976 10 C 3.944904 4.783094 4.181481 5.100557 3.307618 11 H 3.759661 4.622133 3.239697 3.927511 3.806720 12 H 5.148986 6.117701 4.782023 5.610663 4.785572 13 H 3.239682 3.927460 3.759725 4.622266 2.633729 14 H 4.782032 5.610651 5.149016 6.117781 3.916290 15 H 2.143043 3.115373 2.793656 3.866132 1.098430 16 H 2.793656 3.866132 2.143043 3.115374 2.805905 6 7 8 9 10 6 H 0.000000 7 C 4.104503 0.000000 8 H 5.199134 1.097724 0.000000 9 C 4.600931 3.307621 3.778070 0.000000 10 C 3.778026 3.863973 4.600965 1.326196 0.000000 11 H 4.678957 2.633776 2.972916 1.099824 2.130659 12 H 5.529500 3.916267 4.183700 1.098609 2.131044 13 H 2.972799 3.806742 4.679026 2.130659 1.099824 14 H 4.183701 4.785546 5.529495 2.131044 1.098609 15 H 1.851944 2.805905 3.866552 3.236052 2.744674 16 H 3.866552 1.098431 1.851944 2.744606 3.235952 11 12 13 14 15 11 H 0.000000 12 H 1.850797 0.000000 13 H 2.511011 3.120704 0.000000 14 H 3.120704 2.514264 1.850797 0.000000 15 H 3.382593 4.012223 2.424382 3.244445 0.000000 16 H 2.424369 3.244378 3.382505 4.012104 2.215856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579724 1.9537497 1.4514205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9279386895 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756564825793E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409298 0.000004860 0.000077372 2 1 -0.000037837 -0.000000864 0.000017807 3 6 -0.000409342 -0.000004566 0.000077442 4 1 -0.000037841 0.000000897 0.000017838 5 6 -0.000318373 -0.000009508 -0.000049512 6 1 -0.000025815 -0.000000603 -0.000003951 7 6 -0.000318335 0.000009761 -0.000049554 8 1 -0.000025818 0.000000623 -0.000003944 9 6 0.000701991 -0.000205018 -0.000021571 10 6 0.000702090 0.000204491 -0.000021531 11 1 0.000231194 0.000115189 0.000207755 12 1 -0.000117559 0.000119430 -0.000215665 13 1 0.000231111 -0.000115401 0.000207753 14 1 -0.000117648 -0.000119305 -0.000215671 15 1 -0.000024263 -0.000000156 -0.000012270 16 1 -0.000024257 0.000000172 -0.000012299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702090 RMS 0.000204160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203825627 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.72130 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646532 0.725354 -0.166102 2 1 0 -2.441322 1.183656 -0.782509 3 6 0 -1.647083 -0.724157 -0.166076 4 1 0 -2.442268 -1.181876 -0.782407 5 6 0 -0.789879 1.504456 0.498758 6 1 0 -0.847511 2.599769 0.454445 7 6 0 -0.790970 -1.503886 0.498742 8 1 0 -0.849438 -2.599156 0.454472 9 6 0 2.321826 -0.663930 -0.342210 10 6 0 2.322323 0.662247 -0.342130 11 1 0 1.500300 -1.255951 -0.771540 12 1 0 3.139142 -1.258310 0.088689 13 1 0 1.501240 1.254934 -0.771389 14 1 0 3.140084 1.255962 0.088839 15 1 0 0.021411 1.107692 1.123972 16 1 0 0.020673 -1.107717 1.123876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105300 0.000000 3 C 1.449511 2.156514 0.000000 4 H 2.156514 2.365532 1.105300 0.000000 5 C 1.335250 2.114668 2.478612 3.404137 0.000000 6 H 2.130010 2.464886 3.474600 4.286477 1.097723 7 C 2.478612 3.404137 1.335250 2.114668 3.008342 8 H 3.474599 4.286477 2.130010 2.464886 4.104283 9 C 4.208205 5.127867 3.973272 4.812342 3.884821 10 C 3.973258 4.812288 4.208241 5.127958 3.331998 11 H 3.767582 4.635535 3.248910 3.943279 3.805052 12 H 5.186763 6.153354 4.822673 5.649494 4.820605 13 H 3.248891 3.943222 3.767644 4.635668 2.631494 14 H 4.822679 5.649475 5.186793 6.153436 3.959089 15 H 2.143013 3.115363 2.793522 3.866020 1.098410 16 H 2.793522 3.866020 2.143013 3.115363 2.805568 6 7 8 9 10 6 H 0.000000 7 C 4.104283 0.000000 8 H 5.198925 1.097723 0.000000 9 C 4.618559 3.332000 3.799568 0.000000 10 C 3.799522 3.884816 4.618592 1.326177 0.000000 11 H 4.677802 2.631541 2.971292 1.099872 2.130633 12 H 5.559851 3.959070 4.223794 1.098620 2.131041 13 H 2.971175 3.805069 4.677867 2.130633 1.099872 14 H 4.223789 4.820577 5.559848 2.131041 1.098620 15 H 1.851913 2.805568 3.866178 3.252729 2.764430 16 H 3.866178 1.098410 1.851914 2.764356 3.252621 11 12 13 14 15 11 H 0.000000 12 H 1.850892 0.000000 13 H 2.510885 3.120713 0.000000 14 H 3.120713 2.514272 1.850893 0.000000 15 H 3.371482 4.048460 2.409142 3.289317 0.000000 16 H 2.409123 3.289246 3.371384 4.048334 2.215410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651633 1.9272854 1.4360691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7524056886 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755516314426E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378631 0.000002699 0.000061484 2 1 -0.000034522 -0.000000383 0.000012636 3 6 -0.000378678 -0.000002424 0.000061559 4 1 -0.000034529 0.000000412 0.000012666 5 6 -0.000312528 -0.000006922 -0.000027957 6 1 -0.000025340 -0.000000475 -0.000002449 7 6 -0.000312492 0.000007170 -0.000027997 8 1 -0.000025342 0.000000494 -0.000002442 9 6 0.000667609 -0.000210436 -0.000028443 10 6 0.000667692 0.000209932 -0.000028392 11 1 0.000242461 0.000118490 0.000202584 12 1 -0.000134594 0.000122374 -0.000210917 13 1 0.000242380 -0.000118717 0.000202586 14 1 -0.000134681 -0.000122230 -0.000210918 15 1 -0.000024407 -0.000000454 -0.000006987 16 1 -0.000024399 0.000000471 -0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667692 RMS 0.000196903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217781980 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.97071 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656565 0.725364 -0.164665 2 1 0 -2.452417 1.183719 -0.779653 3 6 0 -1.657118 -0.724159 -0.164637 4 1 0 -2.453368 -1.181930 -0.779544 5 6 0 -0.798426 1.504346 0.498399 6 1 0 -0.855748 2.599668 0.453922 7 6 0 -0.799516 -1.503770 0.498383 8 1 0 -0.857676 -2.599049 0.453952 9 6 0 2.339688 -0.663928 -0.343196 10 6 0 2.340183 0.662231 -0.343116 11 1 0 1.504533 -1.255887 -0.745608 12 1 0 3.170744 -1.258329 0.060580 13 1 0 1.505469 1.254862 -0.745455 14 1 0 3.171683 1.255962 0.060733 15 1 0 0.013483 1.107477 1.122700 16 1 0 0.012751 -1.107496 1.122597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449522 2.156558 0.000000 4 H 2.156558 2.365649 1.105297 0.000000 5 C 1.335241 2.114688 2.478548 3.404123 0.000000 6 H 2.130017 2.464949 3.474569 4.286527 1.097722 7 C 2.478548 3.404123 1.335241 2.114688 3.008116 8 H 3.474569 4.286527 2.130017 2.464949 4.104064 9 C 4.234624 5.154470 4.001246 4.840673 3.906080 10 C 4.001228 4.840613 4.234660 5.154565 3.356810 11 H 3.775631 4.648687 3.258266 3.958738 3.803953 12 H 5.223857 6.187854 4.862542 5.687028 4.855757 13 H 3.258243 3.958673 3.775689 4.648819 2.630085 14 H 4.862542 5.687000 5.223886 6.187939 4.001876 15 H 2.142983 3.115353 2.793391 3.865912 1.098387 16 H 2.793391 3.865912 2.142984 3.115353 2.805236 6 7 8 9 10 6 H 0.000000 7 C 4.104064 0.000000 8 H 5.198717 1.097722 0.000000 9 C 4.636514 3.356813 3.821423 0.000000 10 C 3.821375 3.906071 4.636547 1.326159 0.000000 11 H 4.677082 2.630134 2.970363 1.099925 2.130608 12 H 5.590304 4.001860 4.263853 1.098637 2.131045 13 H 2.970244 3.803964 4.677143 2.130608 1.099925 14 H 4.263841 4.855727 5.590301 2.131045 1.098637 15 H 1.851880 2.805236 3.865809 3.270773 2.785748 16 H 3.865809 1.098387 1.851880 2.785667 3.270656 11 12 13 14 15 11 H 0.000000 12 H 1.851002 0.000000 13 H 2.510750 3.120731 0.000000 14 H 3.120731 2.514292 1.851002 0.000000 15 H 3.361442 4.085760 2.395359 3.335273 0.000000 16 H 2.395334 3.335199 3.361334 4.085627 2.214973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713924 1.9013448 1.4210400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5768713518 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754518388824E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348360 0.000001086 0.000046370 2 1 -0.000031018 -0.000000045 0.000008009 3 6 -0.000348413 -0.000000831 0.000046453 4 1 -0.000031031 0.000000071 0.000008040 5 6 -0.000305714 -0.000004884 -0.000008310 6 1 -0.000024759 -0.000000378 -0.000001070 7 6 -0.000305677 0.000005127 -0.000008350 8 1 -0.000024764 0.000000396 -0.000001061 9 6 0.000632620 -0.000219647 -0.000033978 10 6 0.000632689 0.000219166 -0.000033916 11 1 0.000257631 0.000123940 0.000199422 12 1 -0.000155630 0.000127555 -0.000208128 13 1 0.000257551 -0.000124185 0.000199428 14 1 -0.000155716 -0.000127389 -0.000208124 15 1 -0.000024712 -0.000000629 -0.000002380 16 1 -0.000024698 0.000000646 -0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632689 RMS 0.000190852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236568323 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.22013 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666212 0.725372 -0.163558 2 1 0 -2.462521 1.183782 -0.777908 3 6 0 -1.666766 -0.724160 -0.163527 4 1 0 -2.463480 -1.181986 -0.777789 5 6 0 -0.807233 1.504239 0.498541 6 1 0 -0.864199 2.599569 0.453835 7 6 0 -0.808322 -1.503656 0.498523 8 1 0 -0.866129 -2.598944 0.453867 9 6 0 2.357451 -0.663927 -0.344375 10 6 0 2.357944 0.662216 -0.344293 11 1 0 1.509190 -1.255817 -0.718652 12 1 0 3.201686 -1.258355 0.031087 13 1 0 1.510123 1.254783 -0.718495 14 1 0 3.202620 1.255970 0.031243 15 1 0 0.004683 1.107270 1.122724 16 1 0 0.003958 -1.107282 1.122613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449533 2.156602 0.000000 4 H 2.156602 2.365768 1.105294 0.000000 5 C 1.335234 2.114708 2.478486 3.404111 0.000000 6 H 2.130026 2.465011 3.474539 4.286578 1.097721 7 C 2.478486 3.404111 1.335234 2.114709 3.007894 8 H 3.474539 4.286578 2.130026 2.465010 4.103848 9 C 4.260599 5.180165 4.028729 4.868019 3.927680 10 C 4.028707 4.867950 4.260634 5.180263 3.381969 11 H 3.783704 4.661507 3.267648 3.973796 3.803325 12 H 5.260179 6.221073 4.901537 5.723130 4.890999 13 H 3.267618 3.973722 3.783758 4.661638 2.629361 14 H 4.901531 5.723091 5.260207 6.221162 4.044617 15 H 2.142955 3.115342 2.793264 3.865808 1.098361 16 H 2.793264 3.865808 2.142955 3.115342 2.804913 6 7 8 9 10 6 H 0.000000 7 C 4.103848 0.000000 8 H 5.198513 1.097721 0.000000 9 C 4.654736 3.381973 3.843559 0.000000 10 C 3.843507 3.927668 4.654768 1.326143 0.000000 11 H 4.676719 2.629411 2.970006 1.099983 2.130581 12 H 5.620828 4.044605 4.303840 1.098658 2.131057 13 H 2.969884 3.803327 4.676773 2.130581 1.099983 14 H 4.303819 4.890966 5.620827 2.131057 1.098658 15 H 1.851843 2.804913 3.865450 3.290142 2.808567 16 H 3.865450 1.098361 1.851844 2.808478 3.290013 11 12 13 14 15 11 H 0.000000 12 H 1.851123 0.000000 13 H 2.510599 3.120756 0.000000 14 H 3.120756 2.514326 1.851123 0.000000 15 H 3.352370 4.124158 2.382896 3.382343 0.000000 16 H 2.382865 3.382265 3.352247 4.124014 2.214552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766226 1.8760066 1.4063768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4020499372 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753568390317E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318478 0.000000049 0.000032081 2 1 -0.000027277 0.000000142 0.000003953 3 6 -0.000318534 0.000000188 0.000032163 4 1 -0.000027293 -0.000000121 0.000003981 5 6 -0.000298219 -0.000003485 0.000009630 6 1 -0.000024106 -0.000000316 0.000000224 7 6 -0.000298188 0.000003721 0.000009597 8 1 -0.000024109 0.000000333 0.000000232 9 6 0.000597318 -0.000231929 -0.000038451 10 6 0.000597374 0.000231472 -0.000038379 11 1 0.000276290 0.000131127 0.000197162 12 1 -0.000180209 0.000134550 -0.000206200 13 1 0.000276212 -0.000131396 0.000197172 14 1 -0.000180292 -0.000134357 -0.000206193 15 1 -0.000025252 -0.000000665 0.000001527 16 1 -0.000025236 0.000000687 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597374 RMS 0.000186075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259780636 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46953 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675432 0.725381 -0.162800 2 1 0 -2.471582 1.183845 -0.777312 3 6 0 -1.675988 -0.724161 -0.162767 4 1 0 -2.472547 -1.182042 -0.777184 5 6 0 -0.816276 1.504134 0.499192 6 1 0 -0.872844 2.599472 0.454196 7 6 0 -0.817364 -1.503544 0.499174 8 1 0 -0.874776 -2.598840 0.454232 9 6 0 2.375054 -0.663926 -0.345737 10 6 0 2.375545 0.662202 -0.345653 11 1 0 1.514255 -1.255737 -0.690531 12 1 0 3.231865 -1.258390 0.000082 13 1 0 1.515182 1.254693 -0.690369 14 1 0 3.232795 1.255987 0.000242 15 1 0 -0.004975 1.107072 1.124068 16 1 0 -0.005694 -1.107076 1.123949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.449542 2.156646 0.000000 4 H 2.156646 2.365887 1.105292 0.000000 5 C 1.335230 2.114730 2.478426 3.404102 0.000000 6 H 2.130035 2.465071 3.474511 4.286630 1.097720 7 C 2.478426 3.404102 1.335230 2.114730 3.007679 8 H 3.474511 4.286630 2.130035 2.465071 4.103638 9 C 4.286033 5.204844 4.055620 4.894265 3.949555 10 C 4.055593 4.894188 4.286067 5.204945 3.407394 11 H 3.791758 4.673969 3.277004 3.988425 3.803118 12 H 5.295606 6.252852 4.939529 5.757629 4.926266 13 H 3.276968 3.988341 3.791807 4.674099 2.629254 14 H 4.939516 5.757579 5.295632 6.252944 4.087237 15 H 2.142928 3.115331 2.793142 3.865710 1.098334 16 H 2.793142 3.865710 2.142929 3.115332 2.804601 6 7 8 9 10 6 H 0.000000 7 C 4.103638 0.000000 8 H 5.198313 1.097720 0.000000 9 C 4.673169 3.407399 3.865908 0.000000 10 C 3.865851 3.949539 4.673200 1.326128 0.000000 11 H 4.676674 2.629306 2.970164 1.100045 2.130552 12 H 5.651368 4.087230 4.343681 1.098682 2.131077 13 H 2.970039 3.803112 4.676723 2.130552 1.100045 14 H 4.343651 4.926230 5.651367 2.131077 1.098682 15 H 1.851806 2.804601 3.865103 3.310786 2.832819 16 H 3.865103 1.098335 1.851806 2.832723 3.310645 11 12 13 14 15 11 H 0.000000 12 H 1.851253 0.000000 13 H 2.510431 3.120787 0.000000 14 H 3.120787 2.514377 1.851254 0.000000 15 H 3.344203 4.163639 2.371677 3.430498 0.000000 16 H 2.371641 3.430417 3.344065 4.163484 2.214148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808099 1.8513377 1.3921191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2285431077 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000320 0.000000 -0.000006 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752664046138E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288961 -0.000000342 0.000018786 2 1 -0.000023239 0.000000162 0.000000515 3 6 -0.000289022 0.000000562 0.000018872 4 1 -0.000023261 -0.000000145 0.000000543 5 6 -0.000290133 -0.000002822 0.000025798 6 1 -0.000023379 -0.000000295 0.000001429 7 6 -0.000290097 0.000003051 0.000025765 8 1 -0.000023385 0.000000311 0.000001439 9 6 0.000561767 -0.000246635 -0.000041990 10 6 0.000561817 0.000246200 -0.000041906 11 1 0.000297955 0.000139682 0.000194850 12 1 -0.000207851 0.000142985 -0.000204158 13 1 0.000297875 -0.000139972 0.000194860 14 1 -0.000207936 -0.000142766 -0.000204149 15 1 -0.000026087 -0.000000556 0.000004684 16 1 -0.000026064 0.000000579 0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561817 RMS 0.000182595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289198496 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.71893 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684188 0.725388 -0.162406 2 1 0 -2.479552 1.183907 -0.777893 3 6 0 -1.684746 -0.724162 -0.162370 4 1 0 -2.480526 -1.182098 -0.777754 5 6 0 -0.825533 1.504034 0.500356 6 1 0 -0.881664 2.599379 0.455016 7 6 0 -0.826619 -1.503436 0.500337 8 1 0 -0.883598 -2.598740 0.455055 9 6 0 2.392441 -0.663926 -0.347273 10 6 0 2.392928 0.662189 -0.347186 11 1 0 1.519750 -1.255647 -0.661148 12 1 0 3.261147 -1.258433 -0.032516 13 1 0 1.520671 1.254592 -0.660981 14 1 0 3.262072 1.256015 -0.032351 15 1 0 -0.015473 1.106883 1.126737 16 1 0 -0.016184 -1.106879 1.126608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.449551 2.156690 0.000000 4 H 2.156690 2.366005 1.105291 0.000000 5 C 1.335227 2.114753 2.478369 3.404096 0.000000 6 H 2.130046 2.465131 3.474483 4.286683 1.097720 7 C 2.478369 3.404096 1.335227 2.114753 3.007470 8 H 3.474483 4.286683 2.130046 2.465131 4.103435 9 C 4.310833 5.228407 4.081823 4.919311 3.971634 10 C 4.081791 4.919224 4.310865 5.228512 3.433005 11 H 3.799798 4.686093 3.286343 4.002651 3.803325 12 H 5.329987 6.283012 4.976362 5.790339 4.961464 13 H 3.286298 4.002556 3.799840 4.686222 2.629752 14 H 4.976341 5.790274 5.330011 6.283108 4.129624 15 H 2.142904 3.115322 2.793027 3.865618 1.098307 16 H 2.793026 3.865618 2.142904 3.115322 2.804300 6 7 8 9 10 6 H 0.000000 7 C 4.103435 0.000000 8 H 5.198120 1.097719 0.000000 9 C 4.691758 3.433011 3.888402 0.000000 10 C 3.888341 3.971613 4.691788 1.326115 0.000000 11 H 4.676948 2.629808 2.970840 1.100110 2.130518 12 H 5.681839 4.129624 4.383271 1.098709 2.131105 13 H 2.970710 3.803308 4.676988 2.130518 1.100110 14 H 4.383229 4.961423 5.681838 2.131105 1.098709 15 H 1.851767 2.804301 3.864769 3.332645 2.858426 16 H 3.864769 1.098307 1.851767 2.858323 3.332491 11 12 13 14 15 11 H 0.000000 12 H 1.851392 0.000000 13 H 2.510240 3.120821 0.000000 14 H 3.120821 2.514449 1.851392 0.000000 15 H 3.336913 4.204145 2.361672 3.479659 0.000000 16 H 2.361630 3.479575 3.336757 4.203976 2.213762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839115 1.8273955 1.3783023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0568714065 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751803686647E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259813 -0.000000038 0.000006736 2 1 -0.000018898 0.000000007 -0.000002211 3 6 -0.000259879 0.000000243 0.000006826 4 1 -0.000018925 0.000000004 -0.000002188 5 6 -0.000281338 -0.000002973 0.000039920 6 1 -0.000022575 -0.000000317 0.000002539 7 6 -0.000281303 0.000003193 0.000039888 8 1 -0.000022581 0.000000332 0.000002547 9 6 0.000525866 -0.000263199 -0.000044585 10 6 0.000525905 0.000262788 -0.000044494 11 1 0.000322117 0.000149273 0.000191645 12 1 -0.000238077 0.000152542 -0.000201148 13 1 0.000322039 -0.000149592 0.000191656 14 1 -0.000238159 -0.000152290 -0.000201138 15 1 -0.000027203 -0.000000293 0.000007011 16 1 -0.000027175 0.000000320 0.000006996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525905 RMS 0.000180378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338490386 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.96833 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692453 0.725396 -0.162380 2 1 0 -2.486407 1.183968 -0.779644 3 6 0 -1.693013 -0.724163 -0.162341 4 1 0 -2.487389 -1.182154 -0.779494 5 6 0 -0.834976 1.503936 0.502026 6 1 0 -0.890638 2.599289 0.456298 7 6 0 -0.836061 -1.503331 0.502006 8 1 0 -0.892574 -2.598643 0.456341 9 6 0 2.409558 -0.663927 -0.348970 10 6 0 2.410042 0.662176 -0.348880 11 1 0 1.525732 -1.255546 -0.630446 12 1 0 3.289370 -1.258487 -0.066743 13 1 0 1.526647 1.254478 -0.630275 14 1 0 3.290288 1.256055 -0.066573 15 1 0 -0.026775 1.106703 1.130703 16 1 0 -0.027478 -1.106689 1.130565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105290 0.000000 3 C 1.449559 2.156734 0.000000 4 H 2.156734 2.366123 1.105290 0.000000 5 C 1.335226 2.114777 2.478314 3.404093 0.000000 6 H 2.130057 2.465190 3.474457 4.286736 1.097719 7 C 2.478314 3.404093 1.335226 2.114777 3.007268 8 H 3.474457 4.286736 2.130057 2.465190 4.103238 9 C 4.334919 5.250778 4.107256 4.943076 3.993849 10 C 4.107218 4.942978 4.334951 5.250887 3.458720 11 H 3.807878 4.697952 3.295726 4.016559 3.803969 12 H 5.363161 6.311371 5.011864 5.821064 4.996469 13 H 3.295673 4.016452 3.807912 4.698078 2.630893 14 H 5.011834 5.820985 5.363182 6.311471 4.171636 15 H 2.142881 3.115314 2.792917 3.865533 1.098279 16 H 2.792917 3.865533 2.142881 3.115315 2.804011 6 7 8 9 10 6 H 0.000000 7 C 4.103238 0.000000 8 H 5.197932 1.097719 0.000000 9 C 4.710449 3.458729 3.910975 0.000000 10 C 3.910909 3.993822 4.710477 1.326103 0.000000 11 H 4.677565 2.630953 2.972073 1.100177 2.130479 12 H 5.712134 4.171643 4.422476 1.098736 2.131142 13 H 2.971940 3.803940 4.677596 2.130479 1.100177 14 H 4.422422 4.996424 5.712133 2.131141 1.098736 15 H 1.851727 2.804012 3.864448 3.355634 2.885281 16 H 3.864448 1.098279 1.851728 2.885170 3.355465 11 12 13 14 15 11 H 0.000000 12 H 1.851536 0.000000 13 H 2.510024 3.120857 0.000000 14 H 3.120857 2.514542 1.851537 0.000000 15 H 3.330487 4.245564 2.352870 3.529685 0.000000 16 H 2.352824 3.529599 3.330311 4.245382 2.213393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858981 1.8042267 1.3649559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8874813883 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750986484956E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231074 0.000000976 -0.000003789 2 1 -0.000014293 -0.000000320 -0.000004154 3 6 -0.000231148 -0.000000786 -0.000003697 4 1 -0.000014327 0.000000325 -0.000004133 5 6 -0.000271599 -0.000003952 0.000051635 6 1 -0.000021678 -0.000000379 0.000003527 7 6 -0.000271562 0.000004162 0.000051603 8 1 -0.000021686 0.000000394 0.000003537 9 6 0.000489426 -0.000281050 -0.000046185 10 6 0.000489465 0.000280664 -0.000046084 11 1 0.000348152 0.000159575 0.000186779 12 1 -0.000270311 0.000162892 -0.000196376 13 1 0.000348070 -0.000159917 0.000186790 14 1 -0.000270397 -0.000162612 -0.000196366 15 1 -0.000028537 0.000000112 0.000008461 16 1 -0.000028502 -0.000000082 0.000008449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489465 RMS 0.000179322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374345102 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.21772 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700207 0.725402 -0.162718 2 1 0 -2.492142 1.184029 -0.782533 3 6 0 -1.700771 -0.724164 -0.162676 4 1 0 -2.493134 -1.182211 -0.782371 5 6 0 -0.844578 1.503842 0.504184 6 1 0 -0.899745 2.599201 0.458034 7 6 0 -0.845662 -1.503229 0.504163 8 1 0 -0.901684 -2.598548 0.458082 9 6 0 2.426359 -0.663929 -0.350813 10 6 0 2.426839 0.662164 -0.350720 11 1 0 1.532290 -1.255433 -0.598408 12 1 0 3.316356 -1.258550 -0.102592 13 1 0 1.533197 1.254350 -0.598230 14 1 0 3.317267 1.256106 -0.102416 15 1 0 -0.038830 1.106531 1.135905 16 1 0 -0.039523 -1.106507 1.135756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.449566 2.156778 0.000000 4 H 2.156778 2.366240 1.105291 0.000000 5 C 1.335226 2.114802 2.478261 3.404092 0.000000 6 H 2.130069 2.465247 3.474432 4.286790 1.097718 7 C 2.478261 3.404092 1.335226 2.114802 3.007072 8 H 3.474432 4.286790 2.130069 2.465248 4.103047 9 C 4.358231 5.271905 4.131855 4.965509 4.016127 10 C 4.131811 4.965398 4.358260 5.272019 3.484459 11 H 3.816094 4.709663 3.305267 4.030291 3.805103 12 H 5.394960 6.337757 5.045864 5.849624 5.031139 13 H 3.305202 4.030170 3.816120 4.709786 2.632751 14 H 5.045823 5.849528 5.394979 6.337861 4.213109 15 H 2.142862 3.115309 2.792813 3.865453 1.098252 16 H 2.792812 3.865453 2.142862 3.115309 2.803733 6 7 8 9 10 6 H 0.000000 7 C 4.103046 0.000000 8 H 5.197749 1.097718 0.000000 9 C 4.729188 3.484470 3.933565 0.000000 10 C 3.933492 4.016095 4.729215 1.326093 0.000000 11 H 4.678576 2.632816 2.973947 1.100246 2.130434 12 H 5.742130 4.213124 4.461145 1.098764 2.131185 13 H 2.973807 3.805061 4.678597 2.130434 1.100246 14 H 4.461076 5.031087 5.742130 2.131185 1.098764 15 H 1.851688 2.803734 3.864139 3.379647 2.913252 16 H 3.864138 1.098252 1.851688 2.913132 3.379461 11 12 13 14 15 11 H 0.000000 12 H 1.851684 0.000000 13 H 2.509783 3.120894 0.000000 14 H 3.120894 2.514656 1.851685 0.000000 15 H 3.324926 4.287745 2.345281 3.580390 0.000000 16 H 2.345230 3.580300 3.324727 4.287546 2.213038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867569 1.7818650 1.3521013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7207274967 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000269 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750212684309E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 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=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202868 0.000002650 -0.000012494 2 1 -0.000009513 -0.000000802 -0.000005276 3 6 -0.000202953 -0.000002473 -0.000012395 4 1 -0.000009557 0.000000800 -0.000005258 5 6 -0.000260569 -0.000005694 0.000060554 6 1 -0.000020661 -0.000000477 0.000004355 7 6 -0.000260527 0.000005891 0.000060520 8 1 -0.000020671 0.000000490 0.000004364 9 6 0.000452218 -0.000299641 -0.000046700 10 6 0.000452246 0.000299281 -0.000046588 11 1 0.000375362 0.000170261 0.000179576 12 1 -0.000303920 0.000173732 -0.000189139 13 1 0.000375283 -0.000170633 0.000179587 14 1 -0.000304003 -0.000173418 -0.000189128 15 1 -0.000029957 0.000000635 0.000009015 16 1 -0.000029910 -0.000000601 0.000009007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452246 RMS 0.000179268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.413051771 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.46711 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707446 0.725409 -0.163407 2 1 0 -2.496778 1.184089 -0.786496 3 6 0 -1.708013 -0.724164 -0.163361 4 1 0 -2.497783 -1.182267 -0.786318 5 6 0 -0.854308 1.503751 0.506797 6 1 0 -0.908965 2.599116 0.460208 7 6 0 -0.855391 -1.503130 0.506775 8 1 0 -0.910907 -2.598455 0.460261 9 6 0 2.442810 -0.663931 -0.352783 10 6 0 2.443286 0.662153 -0.352686 11 1 0 1.539535 -1.255308 -0.565051 12 1 0 3.341927 -1.258623 -0.140012 13 1 0 1.540433 1.254209 -0.564865 14 1 0 3.342829 1.256169 -0.139829 15 1 0 -0.051572 1.106365 1.142248 16 1 0 -0.052254 -1.106331 1.142087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.449573 2.156821 0.000000 4 H 2.156821 2.366357 1.105292 0.000000 5 C 1.335228 2.114827 2.478211 3.404093 0.000000 6 H 2.130082 2.465303 3.474408 4.286844 1.097717 7 C 2.478211 3.404093 1.335228 2.114827 3.006882 8 H 3.474408 4.286844 2.130082 2.465304 4.102861 9 C 4.380726 5.291769 4.155579 4.986591 4.038405 10 C 4.155527 4.986465 4.380753 5.291889 3.510146 11 H 3.824584 4.721389 3.315122 4.044036 3.806803 12 H 5.425228 6.362017 5.078197 5.875862 5.065320 13 H 3.315044 4.043898 3.824600 4.721509 2.635435 14 H 5.078144 5.875745 5.425244 6.362128 4.253867 15 H 2.142844 3.115305 2.792714 3.865379 1.098225 16 H 2.792713 3.865379 2.142844 3.115305 2.803465 6 7 8 9 10 6 H 0.000000 7 C 4.102861 0.000000 8 H 5.197572 1.097717 0.000000 9 C 4.747929 3.510160 3.956115 0.000000 10 C 3.956034 4.038365 4.747954 1.326084 0.000000 11 H 4.680052 2.635506 2.976571 1.100314 2.130381 12 H 5.771698 4.253892 4.499120 1.098791 2.131236 13 H 2.976424 3.806745 4.680061 2.130381 1.100315 14 H 4.499033 5.065262 5.771699 2.131236 1.098790 15 H 1.851649 2.803466 3.863840 3.404558 2.942188 16 H 3.863839 1.098226 1.851650 2.942058 3.404351 11 12 13 14 15 11 H 0.000000 12 H 1.851834 0.000000 13 H 2.509517 3.120930 0.000000 14 H 3.120929 2.514792 1.851834 0.000000 15 H 3.320240 4.330497 2.338927 3.631546 0.000000 16 H 2.338869 3.631452 3.320014 4.330278 2.212697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3864945 1.7603283 1.3397500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5568471011 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749483774427E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 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=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175366 0.000004873 -0.000019135 2 1 -0.000004712 -0.000001405 -0.000005571 3 6 -0.000175461 -0.000004706 -0.000019036 4 1 -0.000004766 0.000001395 -0.000005562 5 6 -0.000247838 -0.000008055 0.000066321 6 1 -0.000019502 -0.000000601 0.000004987 7 6 -0.000247798 0.000008234 0.000066290 8 1 -0.000019513 0.000000612 0.000004995 9 6 0.000413999 -0.000318439 -0.000046048 10 6 0.000414014 0.000318106 -0.000045929 11 1 0.000402975 0.000181023 0.000169462 12 1 -0.000338183 0.000184758 -0.000178825 13 1 0.000402901 -0.000181425 0.000169472 14 1 -0.000338261 -0.000184408 -0.000178814 15 1 -0.000031273 0.000001239 0.000008695 16 1 -0.000031216 -0.000001199 0.000008698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414014 RMS 0.000180014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454502771 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.71649 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714178 0.725415 -0.164422 2 1 0 -2.500364 1.184148 -0.791438 3 6 0 -1.714748 -0.724165 -0.164371 4 1 0 -2.501383 -1.182324 -0.791245 5 6 0 -0.864139 1.503663 0.509823 6 1 0 -0.918278 2.599034 0.462791 7 6 0 -0.865219 -1.503034 0.509799 8 1 0 -0.920225 -2.598365 0.462849 9 6 0 2.458890 -0.663934 -0.354859 10 6 0 2.459360 0.662143 -0.354758 11 1 0 1.547598 -1.255172 -0.530428 12 1 0 3.365911 -1.258704 -0.178913 13 1 0 1.548487 1.254054 -0.530235 14 1 0 3.366803 1.256243 -0.178721 15 1 0 -0.064923 1.106207 1.149609 16 1 0 -0.065593 -1.106161 1.149435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449579 2.156864 0.000000 4 H 2.156864 2.366472 1.105294 0.000000 5 C 1.335231 2.114853 2.478162 3.404096 0.000000 6 H 2.130094 2.465357 3.474384 4.286897 1.097716 7 C 2.478162 3.404095 1.335231 2.114853 3.006697 8 H 3.474384 4.286897 2.130094 2.465358 4.102680 9 C 4.402391 5.310387 4.178416 5.006342 4.060624 10 C 4.178355 5.006200 4.402417 5.310513 3.535718 11 H 3.833518 4.733329 3.325487 4.058026 3.809168 12 H 5.453828 6.384034 5.108721 5.899654 5.098857 13 H 3.325396 4.057869 3.833523 4.733445 2.639088 14 H 5.108654 5.899514 5.453840 6.384151 4.293737 15 H 2.142830 3.115303 2.792620 3.865310 1.098200 16 H 2.792619 3.865309 2.142830 3.115303 2.803205 6 7 8 9 10 6 H 0.000000 7 C 4.102680 0.000000 8 H 5.197399 1.097716 0.000000 9 C 4.766631 3.535735 3.978578 0.000000 10 C 3.978488 4.060576 4.766654 1.326077 0.000000 11 H 4.682086 2.639166 2.980087 1.100382 2.130321 12 H 5.800707 4.293773 4.536244 1.098816 2.131293 13 H 2.979933 3.809092 4.682081 2.130321 1.100382 14 H 4.536137 5.098792 5.800709 2.131293 1.098815 15 H 1.851612 2.803207 3.863552 3.430227 2.971922 16 H 3.863550 1.098200 1.851612 2.971781 3.429998 11 12 13 14 15 11 H 0.000000 12 H 1.851982 0.000000 13 H 2.509226 3.120963 0.000000 14 H 3.120963 2.514947 1.851983 0.000000 15 H 3.316453 4.373602 2.333844 3.682895 0.000000 16 H 2.333781 3.682798 3.316197 4.373362 2.212368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851366 1.7396156 1.3279015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3959334646 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748802590794E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0035 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=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148816 0.000007475 -0.000023519 2 1 -0.000000080 -0.000002081 -0.000005077 3 6 -0.000148920 -0.000007320 -0.000023417 4 1 -0.000000143 0.000002064 -0.000005072 5 6 -0.000232967 -0.000010827 0.000068652 6 1 -0.000018175 -0.000000737 0.000005385 7 6 -0.000232925 0.000010989 0.000068621 8 1 -0.000018188 0.000000747 0.000005393 9 6 0.000374539 -0.000336916 -0.000044161 10 6 0.000374550 0.000336610 -0.000044029 11 1 0.000430153 0.000191557 0.000155983 12 1 -0.000372285 0.000195660 -0.000164947 13 1 0.000430076 -0.000191982 0.000155989 14 1 -0.000372365 -0.000195282 -0.000164940 15 1 -0.000032259 0.000001874 0.000007566 16 1 -0.000032194 -0.000001831 0.000007573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430153 RMS 0.000181330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498335999 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713948 0.725414 -0.164485 2 1 0 -2.500110 1.184148 -0.791513 3 6 0 -1.714518 -0.724165 -0.164435 4 1 0 -2.501128 -1.182323 -0.791321 5 6 0 -0.863914 1.503665 0.509744 6 1 0 -0.918015 2.599035 0.462674 7 6 0 -0.864995 -1.503036 0.509721 8 1 0 -0.919962 -2.598367 0.462732 9 6 0 2.458451 -0.663934 -0.354716 10 6 0 2.458921 0.662144 -0.354615 11 1 0 1.547511 -1.255176 -0.528099 12 1 0 3.365140 -1.258692 -0.181028 13 1 0 1.548399 1.254057 -0.527906 14 1 0 3.366032 1.256232 -0.180836 15 1 0 -0.064757 1.106202 1.149580 16 1 0 -0.065427 -1.106157 1.149407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105283 0.000000 3 C 1.449580 2.156858 0.000000 4 H 2.156858 2.366471 1.105283 0.000000 5 C 1.335222 2.114828 2.478158 3.404081 0.000000 6 H 2.130092 2.465343 3.474383 4.286889 1.097715 7 C 2.478158 3.404081 1.335222 2.114828 3.006701 8 H 3.474383 4.286889 2.130092 2.465343 4.102684 9 C 4.401749 5.309757 4.177739 5.005674 4.060035 10 C 4.177678 5.005532 4.401774 5.309883 3.535040 11 H 3.833023 4.733172 3.324914 4.057840 3.808318 12 H 5.452898 6.382893 5.107732 5.898423 5.098302 13 H 3.324823 4.057685 3.833028 4.733288 2.637855 14 H 5.107664 5.898283 5.452910 6.383010 4.293084 15 H 2.142802 3.115263 2.792596 3.865275 1.098188 16 H 2.792595 3.865274 2.142802 3.115263 2.803198 6 7 8 9 10 6 H 0.000000 7 C 4.102683 0.000000 8 H 5.197402 1.097715 0.000000 9 C 4.766090 3.535058 3.977929 0.000000 10 C 3.977839 4.059987 4.766113 1.326078 0.000000 11 H 4.681388 2.637932 2.978981 1.099745 2.129995 12 H 5.800158 4.293120 4.535554 1.098176 2.130957 13 H 2.978828 3.808242 4.681382 2.129995 1.099746 14 H 4.535448 5.098237 5.800160 2.130957 1.098176 15 H 1.851604 2.803199 3.863543 3.429704 2.971320 16 H 3.863542 1.098189 1.851605 2.971180 3.429476 11 12 13 14 15 11 H 0.000000 12 H 1.850472 0.000000 13 H 2.509233 3.120061 0.000000 14 H 3.120061 2.514924 1.850473 0.000000 15 H 3.315135 4.373493 2.331972 3.682775 0.000000 16 H 2.331909 3.682678 3.314880 4.373253 2.212360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853552 1.7402267 1.3282367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4049886468 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000010 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) = 0.748789002160E-01 A.U. after 8 cycles NFock= 7 Conv=0.71D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153728 0.000000144 -0.000027993 2 1 -0.000006090 0.000000113 -0.000010792 3 6 -0.000153830 -0.000000019 -0.000027872 4 1 -0.000006125 -0.000000108 -0.000010752 5 6 -0.000234400 -0.000002071 0.000076113 6 1 -0.000018632 -0.000000163 0.000005494 7 6 -0.000234354 0.000002262 0.000076075 8 1 -0.000018645 0.000000179 0.000005513 9 6 0.000377155 -0.000000924 -0.000049839 10 6 0.000377021 0.000000617 -0.000049728 11 1 0.000018463 0.000000795 0.000072666 12 1 0.000044602 0.000000414 -0.000081390 13 1 0.000018442 -0.000000836 0.000072683 14 1 0.000044580 -0.000000425 -0.000081374 15 1 -0.000027245 -0.000000311 0.000015616 16 1 -0.000027214 0.000000334 0.000015581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377155 RMS 0.000101156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007024315 Magnitude of analytic gradient = 0.0007008284 Magnitude of difference = 0.0000055895 Angle between gradients (degrees)= 0.4373 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795382157 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 13.96585 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720433 0.725420 -0.165723 2 1 0 -2.503016 1.184206 -0.797196 3 6 0 -1.721008 -0.724165 -0.165667 4 1 0 -2.504054 -1.182379 -0.796980 5 6 0 -0.874010 1.503577 0.513165 6 1 0 -0.927633 2.598954 0.465696 7 6 0 -0.875089 -1.502941 0.513140 8 1 0 -0.929586 -2.598278 0.465763 9 6 0 2.474568 -0.663937 -0.356983 10 6 0 2.475032 0.662134 -0.356877 11 1 0 1.556586 -1.255030 -0.494413 12 1 0 3.388146 -1.258793 -0.219317 13 1 0 1.557462 1.253890 -0.494209 14 1 0 3.389026 1.256328 -0.219116 15 1 0 -0.078738 1.106054 1.157762 16 1 0 -0.079391 -1.105997 1.157569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105295 0.000000 3 C 1.449585 2.156906 0.000000 4 H 2.156906 2.366586 1.105295 0.000000 5 C 1.335234 2.114877 2.478115 3.404099 0.000000 6 H 2.130106 2.465408 3.474361 4.286949 1.097715 7 C 2.478115 3.404098 1.335234 2.114877 3.006518 8 H 3.474360 4.286949 2.130106 2.465408 4.102506 9 C 4.423226 5.327829 4.200368 5.024844 4.082677 10 C 4.200294 5.024679 4.423250 5.327965 3.561051 11 H 3.843055 4.745726 3.336542 4.072545 3.812207 12 H 5.480653 6.403748 5.137331 5.920943 5.131588 13 H 3.336433 4.072363 3.843047 4.745840 2.643711 14 H 5.137245 5.920772 5.480662 6.403875 4.332534 15 H 2.142816 3.115300 2.792529 3.865243 1.098175 16 H 2.792528 3.865242 2.142815 3.115299 2.802955 6 7 8 9 10 6 H 0.000000 7 C 4.102505 0.000000 8 H 5.197232 1.097715 0.000000 9 C 4.785209 3.561073 4.000856 0.000000 10 C 4.000753 4.082620 4.785232 1.326071 0.000000 11 H 4.684692 2.643798 2.984511 1.100440 2.130252 12 H 5.829014 4.332583 4.572348 1.098832 2.131352 13 H 2.984345 3.812109 4.684672 2.130252 1.100440 14 H 4.572216 5.131514 5.829018 2.131351 1.098831 15 H 1.851575 2.802956 3.863273 3.456398 3.002155 16 H 3.863271 1.098175 1.851575 3.001998 3.456141 11 12 13 14 15 11 H 0.000000 12 H 1.852108 0.000000 13 H 2.508920 3.120984 0.000000 14 H 3.120984 2.515121 1.852109 0.000000 15 H 3.313409 4.416801 2.329810 3.734135 0.000000 16 H 2.329737 3.734030 3.313115 4.416532 2.212051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828065 1.7197433 1.3165567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2384540456 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000225 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748172879691E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 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=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123670 0.000009968 -0.000025912 2 1 0.000003992 -0.000002698 -0.000004165 3 6 -0.000123803 -0.000009806 -0.000025797 4 1 0.000003903 0.000002666 -0.000004182 5 6 -0.000216151 -0.000013419 0.000068253 6 1 -0.000016716 -0.000000845 0.000005555 7 6 -0.000216111 0.000013548 0.000068224 8 1 -0.000016730 0.000000850 0.000005558 9 6 0.000334317 -0.000351575 -0.000041603 10 6 0.000334292 0.000351301 -0.000041454 11 1 0.000451763 0.000199828 0.000137674 12 1 -0.000400882 0.000204287 -0.000146052 13 1 0.000451704 -0.000200287 0.000137679 14 1 -0.000400948 -0.000203873 -0.000146045 15 1 -0.000032526 0.000002399 0.000006117 16 1 -0.000032435 -0.000002344 0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451763 RMS 0.000181753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.518900787 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720198 0.725420 -0.165783 2 1 0 -2.502778 1.184206 -0.797234 3 6 0 -1.720773 -0.724165 -0.165728 4 1 0 -2.503815 -1.182379 -0.797021 5 6 0 -0.873758 1.503579 0.513057 6 1 0 -0.927344 2.598954 0.465553 7 6 0 -0.874837 -1.502942 0.513032 8 1 0 -0.929297 -2.598278 0.465619 9 6 0 2.474095 -0.663937 -0.356813 10 6 0 2.474559 0.662134 -0.356707 11 1 0 1.556579 -1.255035 -0.491998 12 1 0 3.387228 -1.258779 -0.221466 13 1 0 1.557455 1.253894 -0.491795 14 1 0 3.388108 1.256315 -0.221264 15 1 0 -0.078520 1.106048 1.157666 16 1 0 -0.079174 -1.105992 1.157476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105281 0.000000 3 C 1.449585 2.156899 0.000000 4 H 2.156899 2.366585 1.105281 0.000000 5 C 1.335222 2.114845 2.478109 3.404080 0.000000 6 H 2.130102 2.465388 3.474358 4.286937 1.097713 7 C 2.478109 3.404079 1.335222 2.114845 3.006521 8 H 3.474358 4.286937 2.130102 2.465388 4.102507 9 C 4.422545 5.327183 4.199650 5.024157 4.082024 10 C 4.199577 5.023994 4.422569 5.327317 3.560301 11 H 3.842640 4.745676 3.336062 4.072482 3.811380 12 H 5.479594 6.402489 5.136204 5.919585 5.130901 13 H 3.335953 4.072303 3.842632 4.745788 2.642511 14 H 5.136119 5.919416 5.479603 6.402615 4.331728 15 H 2.142780 3.115248 2.792499 3.865198 1.098160 16 H 2.792498 3.865198 2.142780 3.115249 2.802945 6 7 8 9 10 6 H 0.000000 7 C 4.102507 0.000000 8 H 5.197232 1.097713 0.000000 9 C 4.784615 3.560324 4.000143 0.000000 10 C 4.000041 4.081967 4.784636 1.326072 0.000000 11 H 4.684016 2.642598 2.983440 1.099776 2.129913 12 H 5.828347 4.331777 4.571513 1.098165 2.131000 13 H 2.983275 3.811282 4.683995 2.129912 1.099776 14 H 4.571381 5.130827 5.828352 2.131000 1.098165 15 H 1.851564 2.802946 3.863261 3.455769 3.001433 16 H 3.863259 1.098160 1.851565 3.001278 3.455514 11 12 13 14 15 11 H 0.000000 12 H 1.850535 0.000000 13 H 2.508929 3.120044 0.000000 14 H 3.120044 2.515094 1.850535 0.000000 15 H 3.312046 4.416539 2.327873 3.733837 0.000000 16 H 2.327803 3.733734 3.311754 4.416273 2.212041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830528 1.7203923 1.3169144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2480285738 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000009 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) = 0.748158303329E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130286 0.000000131 -0.000031743 2 1 -0.000003825 0.000000094 -0.000011353 3 6 -0.000130393 -0.000000021 -0.000031620 4 1 -0.000003862 -0.000000091 -0.000011311 5 6 -0.000216124 -0.000002178 0.000076706 6 1 -0.000017205 0.000000360 0.000005636 7 6 -0.000216087 0.000002354 0.000076672 8 1 -0.000017221 -0.000000346 0.000005656 9 6 0.000337005 -0.000001533 -0.000047109 10 6 0.000336857 0.000001254 -0.000046991 11 1 0.000019424 0.000001013 0.000069075 12 1 0.000036662 0.000000781 -0.000077368 13 1 0.000019400 -0.000001056 0.000069095 14 1 0.000036638 -0.000000783 -0.000077350 15 1 -0.000025509 -0.000000443 0.000016021 16 1 -0.000025474 0.000000465 0.000015984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337005 RMS 0.000091327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006345586 Magnitude of analytic gradient = 0.0006327320 Magnitude of difference = 0.0000061917 Angle between gradients (degrees)= 0.5349 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000819 at pt 128 Maximum DWI gradient std dev = 0.857745283 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.21521 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726248 0.725425 -0.167283 2 1 0 -2.504799 1.184263 -0.803685 3 6 0 -1.726829 -0.724165 -0.167220 4 1 0 -2.505859 -1.182434 -0.803445 5 6 0 -0.883940 1.503495 0.516810 6 1 0 -0.937066 2.598877 0.468931 7 6 0 -0.885017 -1.502851 0.516784 8 1 0 -0.939028 -2.598193 0.469007 9 6 0 2.489895 -0.663941 -0.359167 10 6 0 2.490351 0.662125 -0.359055 11 1 0 1.566730 -1.254878 -0.457417 12 1 0 3.408500 -1.258887 -0.260829 13 1 0 1.567591 1.253713 -0.457202 14 1 0 3.409365 1.256421 -0.260616 15 1 0 -0.092984 1.105909 1.166618 16 1 0 -0.093618 -1.105841 1.166405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449590 2.156947 0.000000 4 H 2.156947 2.366697 1.105297 0.000000 5 C 1.335238 2.114900 2.478070 3.404102 0.000000 6 H 2.130117 2.465455 3.474337 4.286999 1.097714 7 C 2.478070 3.404102 1.335238 2.114900 3.006346 8 H 3.474337 4.286999 2.130117 2.465455 4.102337 9 C 4.443311 5.344194 4.221520 5.042199 4.104616 10 C 4.221432 5.042008 4.443333 5.344342 3.586207 11 H 3.853502 4.758850 3.348641 4.087904 3.816218 12 H 5.505622 6.421119 5.163942 5.939690 5.163382 13 H 3.348510 4.087693 3.853478 4.758959 2.649735 14 H 5.163835 5.939483 5.505628 6.421258 4.370115 15 H 2.142805 3.115299 2.792444 3.865182 1.098151 16 H 2.792443 3.865181 2.142804 3.115298 2.802716 6 7 8 9 10 6 H 0.000000 7 C 4.102337 0.000000 8 H 5.197070 1.097714 0.000000 9 C 4.803727 3.586236 4.023023 0.000000 10 C 4.022904 4.104548 4.803748 1.326066 0.000000 11 H 4.688127 2.649833 2.990247 1.100497 2.130176 12 H 5.856521 4.370181 4.607320 1.098848 2.131415 13 H 2.990067 3.816094 4.688089 2.130176 1.100497 14 H 4.607157 5.163298 5.856528 2.131415 1.098847 15 H 1.851539 2.802718 3.863007 3.483052 3.032860 16 H 3.863005 1.098151 1.851539 3.032686 3.482761 11 12 13 14 15 11 H 0.000000 12 H 1.852237 0.000000 13 H 2.508590 3.121003 0.000000 14 H 3.121003 2.515308 1.852237 0.000000 15 H 3.311412 4.459849 2.327261 3.784983 0.000000 16 H 2.327180 3.784872 3.311074 4.459548 2.211750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794750 1.7006167 1.3056663 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0834296582 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000210 0.000000 0.000057 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747600821842E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 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=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099905 0.000012712 -0.000025632 2 1 0.000007678 -0.000003360 -0.000002393 3 6 -0.000100051 -0.000012553 -0.000025513 4 1 0.000007572 0.000003318 -0.000002422 5 6 -0.000196290 -0.000016249 0.000063725 6 1 -0.000015022 -0.000000965 0.000005432 7 6 -0.000196257 0.000016351 0.000063700 8 1 -0.000015039 0.000000968 0.000005433 9 6 0.000292402 -0.000366208 -0.000037514 10 6 0.000292350 0.000365965 -0.000037348 11 1 0.000473201 0.000208086 0.000116322 12 1 -0.000429688 0.000213051 -0.000123870 13 1 0.000473153 -0.000208571 0.000116322 14 1 -0.000429743 -0.000212604 -0.000123866 15 1 -0.000032234 0.000002940 0.000003789 16 1 -0.000032126 -0.000002880 0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473201 RMS 0.000182811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000604 at pt 32 Maximum DWI gradient std dev = 0.577395108 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725987 0.725425 -0.167342 2 1 0 -2.504551 1.184263 -0.803696 3 6 0 -1.726567 -0.724165 -0.167280 4 1 0 -2.505609 -1.182434 -0.803460 5 6 0 -0.883639 1.503496 0.516670 6 1 0 -0.936727 2.598877 0.468755 7 6 0 -0.884717 -1.502852 0.516644 8 1 0 -0.938687 -2.598194 0.468829 9 6 0 2.489349 -0.663941 -0.358966 10 6 0 2.489806 0.662125 -0.358854 11 1 0 1.566753 -1.254886 -0.454727 12 1 0 3.407406 -1.258871 -0.263197 13 1 0 1.567615 1.253720 -0.454512 14 1 0 3.408271 1.256407 -0.262985 15 1 0 -0.092704 1.105902 1.166468 16 1 0 -0.093341 -1.105834 1.166259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.449590 2.156938 0.000000 4 H 2.156938 2.366697 1.105279 0.000000 5 C 1.335222 2.114860 2.478062 3.404079 0.000000 6 H 2.130111 2.465429 3.474335 4.286985 1.097713 7 C 2.478062 3.404078 1.335222 2.114860 3.006348 8 H 3.474334 4.286984 2.130111 2.465429 4.102339 9 C 4.442535 5.343471 4.220702 5.041430 4.103849 10 C 4.220615 5.041241 4.442556 5.343617 3.585329 11 H 3.853097 4.758859 3.348171 4.087909 3.815325 12 H 5.504392 6.419679 5.162634 5.938137 5.162551 13 H 3.348041 4.087700 3.853073 4.758967 2.648440 14 H 5.162528 5.937932 5.504397 6.419816 4.369143 15 H 2.142761 3.115236 2.792408 3.865127 1.098134 16 H 2.792406 3.865126 2.142761 3.115236 2.802703 6 7 8 9 10 6 H 0.000000 7 C 4.102338 0.000000 8 H 5.197072 1.097713 0.000000 9 C 4.803031 3.585357 4.022190 0.000000 10 C 4.022073 4.103782 4.803052 1.326067 0.000000 11 H 4.687400 2.648538 2.989091 1.099804 2.129824 12 H 5.855720 4.369210 4.606319 1.098153 2.131048 13 H 2.988912 3.815202 4.687361 2.129824 1.099805 14 H 4.606156 5.162468 5.855728 2.131048 1.098153 15 H 1.851528 2.802704 3.862993 3.482283 3.031980 16 H 3.862991 1.098134 1.851528 3.031809 3.481996 11 12 13 14 15 11 H 0.000000 12 H 1.850595 0.000000 13 H 2.508606 3.120023 0.000000 14 H 3.120023 2.515278 1.850596 0.000000 15 H 3.309893 4.459469 2.325099 3.784549 0.000000 16 H 2.325021 3.784440 3.309557 4.459171 2.211736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797520 1.7013507 1.3060740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0939823376 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 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) = 0.747584863573E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108399 0.000000119 -0.000033179 2 1 -0.000002051 0.000000083 -0.000011294 3 6 -0.000108511 -0.000000024 -0.000033059 4 1 -0.000002089 -0.000000081 -0.000011253 5 6 -0.000194441 -0.000001581 0.000074406 6 1 -0.000015513 -0.000000125 0.000005580 7 6 -0.000194411 0.000001739 0.000074379 8 1 -0.000015529 0.000000137 0.000005599 9 6 0.000295155 -0.000001502 -0.000043226 10 6 0.000294993 0.000001255 -0.000043101 11 1 0.000020037 0.000001101 0.000064123 12 1 0.000029199 0.000000789 -0.000071731 13 1 0.000020011 -0.000001147 0.000064142 14 1 0.000029173 -0.000000785 -0.000071712 15 1 -0.000023829 -0.000000226 0.000015180 16 1 -0.000023795 0.000000246 0.000015144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295155 RMS 0.000080840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005624402 Magnitude of analytic gradient = 0.0005600778 Magnitude of difference = 0.0000080366 Angle between gradients (degrees)= 0.7842 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000718 at pt 151 Maximum DWI gradient std dev = 0.930266402 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.46454 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731667 0.725430 -0.169052 2 1 0 -2.505829 1.184317 -0.810752 3 6 0 -1.732255 -0.724165 -0.168982 4 1 0 -2.506915 -1.182487 -0.810485 5 6 0 -0.893899 1.503417 0.520693 6 1 0 -0.946561 2.598804 0.472441 7 6 0 -0.894974 -1.502765 0.520665 8 1 0 -0.948532 -2.598113 0.472528 9 6 0 2.504885 -0.663946 -0.361392 10 6 0 2.505332 0.662117 -0.361272 11 1 0 1.578161 -1.254720 -0.419500 12 1 0 3.426872 -1.258984 -0.303354 13 1 0 1.579005 1.253526 -0.419271 14 1 0 3.427719 1.256523 -0.303128 15 1 0 -0.107555 1.105775 1.176001 16 1 0 -0.108169 -1.105695 1.175766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105298 0.000000 3 C 1.449594 2.156986 0.000000 4 H 2.156986 2.366805 1.105298 0.000000 5 C 1.335241 2.114921 2.478027 3.404106 0.000000 6 H 2.130126 2.465496 3.474314 4.287046 1.097713 7 C 2.478026 3.404105 1.335241 2.114921 3.006182 8 H 3.474314 4.287045 2.130126 2.465497 4.102177 9 C 4.462704 5.359595 4.241934 5.058528 4.126410 10 C 4.241829 5.058306 4.462723 5.359755 3.611151 11 H 3.865059 4.772940 3.362009 4.104379 3.821304 12 H 5.528694 6.436157 5.188514 5.955909 5.194129 13 H 3.361851 4.104134 3.865016 4.773044 2.657297 14 H 5.188382 5.955661 5.528694 6.436308 4.406361 15 H 2.142795 3.115297 2.792366 3.865125 1.098128 16 H 2.792364 3.865124 2.142795 3.115297 2.802492 6 7 8 9 10 6 H 0.000000 7 C 4.102177 0.000000 8 H 5.196917 1.097713 0.000000 9 C 4.822167 3.611188 4.045060 0.000000 10 C 4.044923 4.126330 4.822188 1.326062 0.000000 11 H 4.692487 2.657411 2.997431 1.100549 2.130094 12 H 5.883137 4.406449 4.641058 1.098863 2.131483 13 H 2.997233 3.821150 4.692427 2.130094 1.100550 14 H 4.640857 5.194033 5.883148 2.131482 1.098862 15 H 1.851504 2.802494 3.862758 3.510032 3.063857 16 H 3.862756 1.098128 1.851504 3.063666 3.509705 11 12 13 14 15 11 H 0.000000 12 H 1.852361 0.000000 13 H 2.508247 3.121019 0.000000 14 H 3.121018 2.515507 1.852362 0.000000 15 H 3.310468 4.502527 2.326200 3.835194 0.000000 16 H 2.326111 3.835076 3.310079 4.502189 2.211470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752260 1.6821953 1.2952014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9306790875 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747092673071E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 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=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078063 0.000015187 -0.000022946 2 1 0.000010560 -0.000003936 -0.000000110 3 6 -0.000078227 -0.000015030 -0.000022818 4 1 0.000010438 0.000003885 -0.000000148 5 6 -0.000173247 -0.000018717 0.000055566 6 1 -0.000013101 -0.000001059 0.000005002 7 6 -0.000173215 0.000018787 0.000055536 8 1 -0.000013123 0.000001060 0.000005005 9 6 0.000249133 -0.000380381 -0.000032170 10 6 0.000249060 0.000380170 -0.000031992 11 1 0.000493068 0.000216021 0.000091445 12 1 -0.000457217 0.000221613 -0.000097917 13 1 0.000493025 -0.000216525 0.000091439 14 1 -0.000457261 -0.000221140 -0.000097920 15 1 -0.000030977 0.000003372 0.000000986 16 1 -0.000030853 -0.000003307 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493068 RMS 0.000184298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.690657622 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731371 0.725430 -0.169114 2 1 0 -2.505564 1.184317 -0.810740 3 6 0 -1.731959 -0.724165 -0.169045 4 1 0 -2.506648 -1.182487 -0.810476 5 6 0 -0.893541 1.503418 0.520517 6 1 0 -0.946159 2.598804 0.472224 7 6 0 -0.894617 -1.502766 0.520489 8 1 0 -0.948129 -2.598113 0.472310 9 6 0 2.504250 -0.663946 -0.361152 10 6 0 2.504697 0.662117 -0.361032 11 1 0 1.578216 -1.254733 -0.416458 12 1 0 3.425566 -1.258966 -0.306003 13 1 0 1.579060 1.253538 -0.416230 14 1 0 3.426414 1.256507 -0.305777 15 1 0 -0.107204 1.105766 1.175795 16 1 0 -0.107820 -1.105687 1.175563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105277 0.000000 3 C 1.449595 2.156976 0.000000 4 H 2.156976 2.366805 1.105277 0.000000 5 C 1.335222 2.114874 2.478017 3.404078 0.000000 6 H 2.130119 2.465465 3.474310 4.287028 1.097712 7 C 2.478016 3.404077 1.335222 2.114874 3.006184 8 H 3.474310 4.287027 2.130119 2.465465 4.102178 9 C 4.461807 5.358773 4.240990 5.057655 4.125505 10 C 4.240886 5.057435 4.461825 5.358931 3.610116 11 H 3.864659 4.773017 3.361543 4.104459 3.820328 12 H 5.527257 6.434493 5.186987 5.954116 5.193129 13 H 3.361387 4.104216 3.864616 4.773118 2.655879 14 H 5.186855 5.953870 5.527256 6.434643 4.405194 15 H 2.142744 3.115224 2.792323 3.865062 1.098108 16 H 2.792322 3.865061 2.142744 3.115224 2.802476 6 7 8 9 10 6 H 0.000000 7 C 4.102178 0.000000 8 H 5.196918 1.097712 0.000000 9 C 4.821346 3.610153 4.044080 0.000000 10 C 4.043944 4.125425 4.821366 1.326063 0.000000 11 H 4.691692 2.655992 2.996164 1.099830 2.129731 12 H 5.882178 4.405282 4.639859 1.098142 2.131101 13 H 2.995968 3.820174 4.691632 2.129731 1.099831 14 H 4.639660 5.193034 5.882188 2.131101 1.098142 15 H 1.851491 2.802478 3.862741 3.509099 3.062791 16 H 3.862739 1.098108 1.851492 3.062603 3.508775 11 12 13 14 15 11 H 0.000000 12 H 1.850654 0.000000 13 H 2.508271 3.120002 0.000000 14 H 3.120002 2.515473 1.850655 0.000000 15 H 3.308756 4.502016 2.323762 3.834610 0.000000 16 H 2.323675 3.834495 3.308370 4.501681 2.211453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755321 1.6830339 1.2956715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9423713321 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 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) = 0.747075249735E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088261 0.000000119 -0.000032184 2 1 -0.000000783 0.000000063 -0.000010565 3 6 -0.000088388 -0.000000038 -0.000032053 4 1 -0.000000826 -0.000000061 -0.000010520 5 6 -0.000170053 -0.000001309 0.000068347 6 1 -0.000013621 -0.000000103 0.000005217 7 6 -0.000170027 0.000001448 0.000068317 8 1 -0.000013640 0.000000114 0.000005237 9 6 0.000252121 -0.000002219 -0.000038086 10 6 0.000251945 0.000002006 -0.000037954 11 1 0.000020814 0.000001483 0.000057741 12 1 0.000021172 0.000001247 -0.000064479 13 1 0.000020786 -0.000001531 0.000057762 14 1 0.000021144 -0.000001234 -0.000064459 15 1 -0.000021211 -0.000000176 0.000013859 16 1 -0.000021174 0.000000194 0.000013820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252121 RMS 0.000069740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000295 Magnitude of corrector gradient = 0.0004862188 Magnitude of analytic gradient = 0.0004831763 Magnitude of difference = 0.0000107083 Angle between gradients (degrees)= 1.2137 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000872 at pt 164 Maximum DWI gradient std dev = 1.019963599 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 14.71383 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736780 0.725434 -0.170969 2 1 0 -2.506300 1.184369 -0.818196 3 6 0 -1.737378 -0.724164 -0.170889 4 1 0 -2.507419 -1.182537 -0.817893 5 6 0 -0.903875 1.503346 0.524731 6 1 0 -0.956122 2.598737 0.476156 7 6 0 -0.904950 -1.502685 0.524700 8 1 0 -0.958107 -2.598038 0.476257 9 6 0 2.519611 -0.663950 -0.363633 10 6 0 2.520046 0.662109 -0.363504 11 1 0 1.591075 -1.254562 -0.380902 12 1 0 3.443216 -1.259082 -0.346606 13 1 0 1.591896 1.253333 -0.380656 14 1 0 3.444041 1.256631 -0.346363 15 1 0 -0.122328 1.105654 1.185684 16 1 0 -0.122915 -1.105563 1.185420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105298 0.000000 3 C 1.449598 2.157023 0.000000 4 H 2.157022 2.366906 1.105298 0.000000 5 C 1.335244 2.114937 2.477986 3.404108 0.000000 6 H 2.130132 2.465529 3.474291 4.287087 1.097712 7 C 2.477985 3.404108 1.335244 2.114937 3.006030 8 H 3.474291 4.287087 2.130133 2.465530 4.102028 9 C 4.481560 5.374262 4.261776 5.074083 4.148087 10 C 4.261649 5.073820 4.481575 5.374439 3.635915 11 H 3.878025 4.788328 3.376985 4.122354 3.827663 12 H 5.549911 6.448999 5.211101 5.969760 5.223738 13 H 3.376793 4.122062 3.877958 4.788425 2.666665 14 H 5.210935 5.969455 5.549905 6.449167 4.441176 15 H 2.142786 3.115293 2.792295 3.865074 1.098105 16 H 2.792293 3.865073 2.142785 3.115292 2.802287 6 7 8 9 10 6 H 0.000000 7 C 4.102028 0.000000 8 H 5.196775 1.097712 0.000000 9 C 4.840568 3.635963 4.067018 0.000000 10 C 4.066854 4.147991 4.840589 1.326059 0.000000 11 H 4.697943 2.666799 3.006322 1.100591 2.130004 12 H 5.908797 4.441290 4.673494 1.098871 2.131549 13 H 3.006099 3.827471 4.697858 2.130005 1.100592 14 H 4.673245 5.223628 5.908813 2.131549 1.098870 15 H 1.851469 2.802290 3.862531 3.537192 3.094973 16 H 3.862529 1.098105 1.851469 3.094759 3.536817 11 12 13 14 15 11 H 0.000000 12 H 1.852464 0.000000 13 H 2.507895 3.121021 0.000000 14 H 3.121020 2.515713 1.852466 0.000000 15 H 3.310674 4.544557 2.326756 3.884449 0.000000 16 H 2.326655 3.884323 3.310220 4.544171 2.211218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701803 1.6643736 1.2850913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7794685996 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746655492649E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 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=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058628 0.000017060 -0.000017982 2 1 0.000012365 -0.000004343 0.000002463 3 6 -0.000058823 -0.000016885 -0.000017841 4 1 0.000012200 0.000004274 0.000002404 5 6 -0.000146752 -0.000020432 0.000043933 6 1 -0.000010934 -0.000001109 0.000004245 7 6 -0.000146723 0.000020452 0.000043900 8 1 -0.000010966 0.000001106 0.000004251 9 6 0.000204609 -0.000391024 -0.000025662 10 6 0.000204488 0.000390850 -0.000025464 11 1 0.000507175 0.000221903 0.000063047 12 1 -0.000479150 0.000228166 -0.000068171 13 1 0.000507160 -0.000222433 0.000063034 14 1 -0.000479170 -0.000227662 -0.000068182 15 1 -0.000028510 0.000003619 -0.000002029 16 1 -0.000028342 -0.000003542 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507175 RMS 0.000184971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.772476645 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736435 0.725434 -0.171042 2 1 0 -2.506000 1.184369 -0.818175 3 6 0 -1.737033 -0.724164 -0.170962 4 1 0 -2.507117 -1.182537 -0.817875 5 6 0 -0.903448 1.503346 0.524517 6 1 0 -0.955642 2.598737 0.475893 7 6 0 -0.904523 -1.502686 0.524487 8 1 0 -0.957627 -2.598039 0.475993 9 6 0 2.518862 -0.663950 -0.363345 10 6 0 2.519297 0.662109 -0.363216 11 1 0 1.591157 -1.254580 -0.377404 12 1 0 3.441653 -1.259063 -0.349623 13 1 0 1.591979 1.253350 -0.377159 14 1 0 3.442478 1.256613 -0.349380 15 1 0 -0.121901 1.105645 1.185428 16 1 0 -0.122489 -1.105554 1.185166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105275 0.000000 3 C 1.449598 2.157011 0.000000 4 H 2.157011 2.366906 1.105275 0.000000 5 C 1.335222 2.114885 2.477975 3.404077 0.000000 6 H 2.130124 2.465494 3.474287 4.287067 1.097711 7 C 2.477974 3.404076 1.335222 2.114885 3.006033 8 H 3.474286 4.287066 2.130124 2.465494 4.102030 9 C 4.480505 5.373303 4.260666 5.073066 4.147008 10 C 4.260540 5.072805 4.480520 5.373479 3.634685 11 H 3.877617 4.788470 3.376508 4.122506 3.826575 12 H 5.548217 6.447051 5.209301 5.967661 5.222541 13 H 3.376317 4.122218 3.877550 4.788566 2.665084 14 H 5.209137 5.967359 5.548211 6.447219 4.439781 15 H 2.142730 3.115213 2.792248 3.865004 1.098083 16 H 2.792246 3.865003 2.142730 3.115213 2.802270 6 7 8 9 10 6 H 0.000000 7 C 4.102029 0.000000 8 H 5.196776 1.097711 0.000000 9 C 4.839590 3.634733 4.065853 0.000000 10 C 4.065690 4.146914 4.839611 1.326059 0.000000 11 H 4.697058 2.665217 3.004907 1.099853 2.129634 12 H 5.907648 4.439894 4.672062 1.098131 2.131156 13 H 3.004686 3.826384 4.696972 2.129634 1.099854 14 H 4.671813 5.222432 5.907665 2.131156 1.098131 15 H 1.851456 2.802272 3.862513 3.536069 3.093694 16 H 3.862510 1.098084 1.851457 3.093482 3.535697 11 12 13 14 15 11 H 0.000000 12 H 1.850710 0.000000 13 H 2.507930 3.119979 0.000000 14 H 3.119979 2.515676 1.850711 0.000000 15 H 3.308726 4.543912 2.323978 3.883713 0.000000 16 H 2.323879 3.883587 3.308275 4.543529 2.211199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705053 1.6653439 1.2856413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7924856954 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 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) = 0.746636770936E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070116 0.000000128 -0.000028718 2 1 -0.000000067 0.000000040 -0.000009173 3 6 -0.000070271 -0.000000059 -0.000028561 4 1 -0.000000116 -0.000000039 -0.000009124 5 6 -0.000142623 -0.000001026 0.000058776 6 1 -0.000011489 -0.000000080 0.000004567 7 6 -0.000142605 0.000001139 0.000058744 8 1 -0.000011510 0.000000090 0.000004587 9 6 0.000207926 -0.000003348 -0.000031774 10 6 0.000207731 0.000003170 -0.000031635 11 1 0.000021473 0.000002086 0.000049754 12 1 0.000013076 0.000001957 -0.000055415 13 1 0.000021440 -0.000002136 0.000049776 14 1 0.000013043 -0.000001936 -0.000055392 15 1 -0.000017965 -0.000000123 0.000011814 16 1 -0.000017927 0.000000137 0.000011773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207926 RMS 0.000057963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004054497 Magnitude of analytic gradient = 0.0004015766 Magnitude of difference = 0.0000146660 Angle between gradients (degrees)= 2.0087 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 190 Maximum DWI gradient std dev = 1.109862078 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24921 NET REACTION COORDINATE UP TO THIS POINT = 14.96304 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741742 0.725437 -0.172941 2 1 0 -2.506521 1.184417 -0.825728 3 6 0 -1.742354 -0.724163 -0.172846 4 1 0 -2.507689 -1.182582 -0.825374 5 6 0 -0.913861 1.503282 0.528806 6 1 0 -0.965759 2.598677 0.479976 7 6 0 -0.914934 -1.502613 0.528773 8 1 0 -0.967766 -2.597971 0.480097 9 6 0 2.534211 -0.663955 -0.365862 10 6 0 2.534629 0.662101 -0.365722 11 1 0 1.605691 -1.254409 -0.341999 12 1 0 3.457593 -1.259176 -0.390153 13 1 0 1.606480 1.253135 -0.341732 14 1 0 3.458385 1.256744 -0.389887 15 1 0 -0.137126 1.105553 1.195347 16 1 0 -0.137676 -1.105451 1.195041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449601 2.157055 0.000000 4 H 2.157054 2.366999 1.105296 0.000000 5 C 1.335244 2.114948 2.477948 3.404109 0.000000 6 H 2.130135 2.465551 3.474269 4.287121 1.097711 7 C 2.477947 3.404108 1.335244 2.114948 3.005895 8 H 3.474268 4.287121 2.130135 2.465551 4.101896 9 C 4.500157 5.388594 4.281342 5.089292 4.169718 10 C 4.281183 5.088970 4.500168 5.388795 3.660581 11 H 3.892773 4.805429 3.393991 4.142307 3.835531 12 H 5.569466 6.459994 5.231912 5.981628 5.252168 13 H 3.393751 4.141950 3.892674 4.805519 2.678157 14 H 5.231699 5.981246 5.569451 6.460187 4.474519 15 H 2.142776 3.115284 2.792233 3.865029 1.098081 16 H 2.792231 3.865027 2.142776 3.115284 2.802110 6 7 8 9 10 6 H 0.000000 7 C 4.101895 0.000000 8 H 5.196649 1.097711 0.000000 9 C 4.859013 3.660646 4.088998 0.000000 10 C 4.088796 4.169604 4.859038 1.326057 0.000000 11 H 4.704707 2.678321 3.017231 1.100616 2.129906 12 H 5.933481 4.474671 4.704626 1.098868 2.131611 13 H 3.016969 3.835291 4.704589 2.129907 1.100617 14 H 4.704307 5.252039 5.933508 2.131610 1.098867 15 H 1.851434 2.802113 3.862335 3.564348 3.125998 16 H 3.862332 1.098081 1.851435 3.125751 3.563908 11 12 13 14 15 11 H 0.000000 12 H 1.852534 0.000000 13 H 2.507544 3.121005 0.000000 14 H 3.121003 2.515920 1.852535 0.000000 15 H 3.312139 4.585603 2.329067 3.932370 0.000000 16 H 2.328950 3.932229 3.311597 4.585152 2.211005 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645441 1.6469794 1.2752167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6285771689 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746296712236E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 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=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042256 0.000017773 -0.000011126 2 1 0.000012657 -0.000004449 0.000004962 3 6 -0.000042485 -0.000017565 -0.000010975 4 1 0.000012440 0.000004355 0.000004863 5 6 -0.000116549 -0.000020766 0.000029304 6 1 -0.000008523 -0.000001085 0.000003166 7 6 -0.000116536 0.000020720 0.000029272 8 1 -0.000008562 0.000001077 0.000003165 9 6 0.000159151 -0.000395618 -0.000018092 10 6 0.000158953 0.000395482 -0.000017867 11 1 0.000512025 0.000224313 0.000032004 12 1 -0.000491840 0.000231217 -0.000035517 13 1 0.000512046 -0.000224873 0.000031980 14 1 -0.000491822 -0.000230676 -0.000035536 15 1 -0.000024459 0.000003571 -0.000004864 16 1 -0.000024241 -0.000003478 -0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512046 RMS 0.000183738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 250 Maximum DWI gradient std dev = 0.871732341 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741322 0.725437 -0.173041 2 1 0 -2.506145 1.184417 -0.825737 3 6 0 -1.741933 -0.724163 -0.172948 4 1 0 -2.507309 -1.182582 -0.825389 5 6 0 -0.913354 1.503283 0.528559 6 1 0 -0.965190 2.598678 0.479668 7 6 0 -0.914428 -1.502614 0.528526 8 1 0 -0.967194 -2.597972 0.479787 9 6 0 2.533312 -0.663955 -0.365513 10 6 0 2.533730 0.662102 -0.365374 11 1 0 1.605793 -1.254432 -0.337887 12 1 0 3.455708 -1.259155 -0.393672 13 1 0 1.606583 1.253158 -0.337620 14 1 0 3.456502 1.256725 -0.393407 15 1 0 -0.136629 1.105542 1.195068 16 1 0 -0.137182 -1.105441 1.194768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105273 0.000000 3 C 1.449601 2.157042 0.000000 4 H 2.157043 2.367000 1.105273 0.000000 5 C 1.335221 2.114894 2.477936 3.404076 0.000000 6 H 2.130127 2.465514 3.474264 4.287101 1.097710 7 C 2.477936 3.404075 1.335221 2.114894 3.005897 8 H 3.474264 4.287100 2.130127 2.465515 4.101898 9 C 4.498883 5.387431 4.280002 5.088056 4.168428 10 C 4.279845 5.087739 4.498894 5.387629 3.659111 11 H 3.892331 4.805624 3.393473 4.142515 3.834296 12 H 5.567442 6.457663 5.229761 5.979114 5.250740 13 H 3.393235 4.142164 3.892232 4.805711 2.676362 14 H 5.229551 5.978737 5.567427 6.457853 4.472857 15 H 2.142719 3.115202 2.792184 3.864956 1.098060 16 H 2.792182 3.864954 2.142719 3.115202 2.802091 6 7 8 9 10 6 H 0.000000 7 C 4.101897 0.000000 8 H 5.196650 1.097710 0.000000 9 C 4.857841 3.659175 4.087602 0.000000 10 C 4.087403 4.168314 4.857864 1.326057 0.000000 11 H 4.703702 2.676524 3.015618 1.099871 2.129536 12 H 5.932110 4.473009 4.702916 1.098121 2.131214 13 H 3.015361 3.834056 4.703582 2.129536 1.099872 14 H 4.702601 5.250613 5.932136 2.131213 1.098121 15 H 1.851422 2.802094 3.862316 3.563021 3.124490 16 H 3.862313 1.098060 1.851423 3.124248 3.562586 11 12 13 14 15 11 H 0.000000 12 H 1.850762 0.000000 13 H 2.507590 3.119955 0.000000 14 H 3.119955 2.515881 1.850763 0.000000 15 H 3.309904 4.584842 2.325879 3.931501 0.000000 16 H 2.325767 3.931364 3.309368 4.584396 2.210983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648563 1.6481193 1.2758728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6431366102 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000014 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000011 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) = 0.746277081152E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054254 0.000000145 -0.000022798 2 1 0.000000073 0.000000015 -0.000007149 3 6 -0.000054433 -0.000000085 -0.000022621 4 1 0.000000017 -0.000000014 -0.000007093 5 6 -0.000112251 -0.000000744 0.000045815 6 1 -0.000009108 -0.000000058 0.000003621 7 6 -0.000112241 0.000000828 0.000045776 8 1 -0.000009136 0.000000065 0.000003647 9 6 0.000162934 -0.000005178 -0.000024382 10 6 0.000162711 0.000005038 -0.000024233 11 1 0.000022149 0.000003071 0.000040092 12 1 0.000004824 0.000003088 -0.000044477 13 1 0.000022113 -0.000003123 0.000040115 14 1 0.000004787 -0.000003059 -0.000044455 15 1 -0.000014116 -0.000000068 0.000009095 16 1 -0.000014071 0.000000078 0.000009047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162934 RMS 0.000045570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000625 Magnitude of corrector gradient = 0.0003204387 Magnitude of analytic gradient = 0.0003157197 Magnitude of difference = 0.0000207223 Angle between gradients (degrees)= 3.6354 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 234 Maximum DWI gradient std dev = 1.194913182 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24906 NET REACTION COORDINATE UP TO THIS POINT = 15.21211 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001275 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230073 0.694233 -0.284949 2 1 0 -1.822413 1.226044 -1.046592 3 6 0 -1.230630 -0.693350 -0.284884 4 1 0 -1.823441 -1.224726 -1.046468 5 6 0 -0.340156 1.409719 0.511789 6 1 0 -0.240661 2.495501 0.371359 7 6 0 -0.341200 -1.409496 0.511770 8 1 0 -0.242627 -2.495364 0.371338 9 6 0 1.466921 -0.698867 -0.242091 10 6 0 1.467480 0.697841 -0.242042 11 1 0 1.338464 -1.238677 -1.192295 12 1 0 2.038363 -1.238822 0.528614 13 1 0 1.339562 1.237867 -1.192181 14 1 0 2.039066 1.237258 0.528938 15 1 0 -0.076458 1.051403 1.519659 16 1 0 -0.077306 -1.051430 1.519684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101721 0.000000 3 C 1.387584 2.148134 0.000000 4 H 2.148115 2.450770 1.101723 0.000000 5 C 1.392359 2.158558 2.418787 3.401264 0.000000 6 H 2.157369 2.474681 3.402861 4.284333 1.099337 7 C 2.418788 3.401258 1.392339 2.158537 2.819215 8 H 3.402836 4.284288 2.157320 2.474604 3.908824 9 C 3.035843 3.895154 2.697896 3.427832 2.877499 10 C 2.697896 3.427783 3.035958 3.895321 2.083885 11 H 3.340180 4.010888 2.778672 3.165297 3.568707 12 H 3.883460 4.843804 3.412570 4.170685 3.559832 13 H 2.778782 3.165347 3.340460 4.011257 2.398854 14 H 3.412412 4.170545 3.883358 4.843783 2.385525 15 H 2.171407 3.108779 2.762726 3.849379 1.101694 16 H 2.762773 3.849423 2.171369 3.108722 2.672489 6 7 8 9 10 6 H 0.000000 7 C 3.908814 0.000000 8 H 4.990865 1.099339 0.000000 9 C 3.673710 2.083892 2.554652 0.000000 10 C 2.554522 2.877573 3.673861 1.396709 0.000000 11 H 4.345427 2.398810 2.554223 1.100356 2.160956 12 H 4.377653 2.385736 2.608936 1.100947 2.161130 13 H 2.554096 3.568885 4.345678 2.160979 1.100343 14 H 2.608670 3.559673 4.377605 2.161115 1.100950 15 H 1.852289 2.672444 3.731730 2.923907 2.369038 16 H 3.731763 1.101700 1.852289 2.369133 2.924037 11 12 13 14 15 11 H 0.000000 12 H 1.857791 0.000000 13 H 2.476545 3.095715 0.000000 14 H 3.095763 2.476081 1.857837 0.000000 15 H 3.821148 3.271051 3.064957 2.343397 0.000000 16 H 3.065012 2.343799 3.821336 3.270887 2.102834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3907545 3.8932403 2.4704192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2992848664 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.008665 0.000002 0.001076 Rot= 0.999919 0.000003 0.012709 0.000001 Ang= 1.46 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) = 0.110495647869 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 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=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001711743 -0.004147741 -0.002148831 2 1 -0.000466234 0.000172317 0.000552474 3 6 -0.001717465 0.004165661 -0.002181601 4 1 -0.000465593 -0.000172714 0.000550640 5 6 0.014335586 -0.003653598 -0.003136211 6 1 0.000202427 -0.000196975 -0.000140947 7 6 0.014343763 0.003634266 -0.003106240 8 1 0.000211762 0.000197494 -0.000141961 9 6 -0.012863300 -0.006982191 0.005226014 10 6 -0.012868755 0.006980508 0.005253134 11 1 0.000875311 0.000389042 -0.000124072 12 1 0.000724553 0.000391163 -0.000525677 13 1 0.000873184 -0.000387293 -0.000126104 14 1 0.000740515 -0.000390698 -0.000538240 15 1 -0.001112244 0.000438926 0.000296610 16 1 -0.001101768 -0.000438169 0.000291013 ------------------------------------------------------------------- Cartesian Forces: Max 0.014343763 RMS 0.004561345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012584 at pt 43 Maximum DWI gradient std dev = 0.025121205 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231973 0.689424 -0.287373 2 1 0 -1.829447 1.228859 -1.039212 3 6 0 -1.232524 -0.688533 -0.287328 4 1 0 -1.830463 -1.227535 -1.039109 5 6 0 -0.323629 1.405532 0.507799 6 1 0 -0.238071 2.493288 0.369366 7 6 0 -0.324674 -1.405323 0.507795 8 1 0 -0.239958 -2.493142 0.369337 9 6 0 1.451894 -0.706508 -0.235947 10 6 0 1.452448 0.705486 -0.235879 11 1 0 1.350295 -1.234746 -1.196415 12 1 0 2.050105 -1.234837 0.523134 13 1 0 1.351363 1.233920 -1.196292 14 1 0 2.050953 1.233268 0.523358 15 1 0 -0.090973 1.056353 1.527072 16 1 0 -0.091734 -1.056351 1.527070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101466 0.000000 3 C 1.377957 2.144304 0.000000 4 H 2.144301 2.456394 1.101466 0.000000 5 C 1.403638 2.166089 2.417318 3.405366 0.000000 6 H 2.161730 2.472923 3.397671 4.285328 1.099862 7 C 2.417323 3.405362 1.403638 2.166084 2.810856 8 H 3.397659 4.285298 2.161714 2.472890 3.902030 9 C 3.025626 3.893338 2.684970 3.419123 2.857684 10 C 2.684964 3.419079 3.025725 3.893489 2.048798 11 H 3.346176 4.025521 2.792085 3.184653 3.560539 12 H 3.889953 4.854034 3.425047 4.183236 3.550549 13 H 2.792174 3.184690 3.346418 4.025851 2.395616 14 H 3.425005 4.183198 3.889955 4.854095 2.380873 15 H 2.174564 3.104490 2.764021 3.850617 1.102258 16 H 2.764069 3.850667 2.174565 3.104473 2.674614 6 7 8 9 10 6 H 0.000000 7 C 3.902030 0.000000 8 H 4.986431 1.099863 0.000000 9 C 3.668935 2.048826 2.533929 0.000000 10 C 2.533854 2.857750 3.669026 1.411994 0.000000 11 H 4.344286 2.395610 2.562039 1.100844 2.167387 12 H 4.377021 2.380940 2.617513 1.101449 2.167521 13 H 2.561952 3.560705 4.344478 2.167402 1.100842 14 H 2.617441 3.550494 4.377000 2.167521 1.101454 15 H 1.851136 2.674582 3.736504 2.931954 2.369231 16 H 3.736527 1.102254 1.851131 2.369262 2.931989 11 12 13 14 15 11 H 0.000000 12 H 1.856498 0.000000 13 H 2.468666 3.088597 0.000000 14 H 3.088630 2.468105 1.856508 0.000000 15 H 3.839762 3.292667 3.086839 2.372043 0.000000 16 H 3.086850 2.372175 3.839866 3.292552 2.112704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4025214 3.9266377 2.4852319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3856829710 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000193 0.000000 0.000133 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106934788680 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0050 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=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.89D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002901678 -0.007073716 -0.003968054 2 1 -0.001023314 0.000401285 0.001148249 3 6 -0.002891285 0.007077143 -0.003977082 4 1 -0.001022443 -0.000400292 0.001147009 5 6 0.028412844 -0.007542007 -0.007055821 6 1 0.000416740 -0.000379341 -0.000311252 7 6 0.028413463 0.007522864 -0.007052257 8 1 0.000420140 0.000379252 -0.000311589 9 6 -0.025981014 -0.012824740 0.010727367 10 6 -0.025976505 0.012840832 0.010737338 11 1 0.001629212 0.000688822 -0.000359965 12 1 0.001508417 0.000707125 -0.000925114 13 1 0.001627259 -0.000690813 -0.000359723 14 1 0.001511954 -0.000709601 -0.000930169 15 1 -0.002073158 0.000783449 0.000745211 16 1 -0.002070631 -0.000780263 0.000745853 ------------------------------------------------------------------- Cartesian Forces: Max 0.028413463 RMS 0.009032571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011178 at pt 13 Maximum DWI gradient std dev = 0.012707757 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.49886 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233596 0.685378 -0.289667 2 1 0 -1.836949 1.231896 -1.031160 3 6 0 -1.234141 -0.684486 -0.289626 4 1 0 -1.837960 -1.230565 -1.031065 5 6 0 -0.307015 1.401144 0.503486 6 1 0 -0.235056 2.490826 0.367101 7 6 0 -0.308059 -1.400946 0.503483 8 1 0 -0.236925 -2.490679 0.367071 9 6 0 1.436610 -0.713825 -0.229598 10 6 0 1.437166 0.712812 -0.229527 11 1 0 1.361136 -1.230351 -1.199650 12 1 0 2.060966 -1.230346 0.517529 13 1 0 1.362193 1.229510 -1.199526 14 1 0 2.061835 1.228766 0.517734 15 1 0 -0.104769 1.061326 1.533211 16 1 0 -0.105520 -1.061307 1.533207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101149 0.000000 3 C 1.369865 2.141442 0.000000 4 H 2.141440 2.462461 1.101149 0.000000 5 C 1.414201 2.173587 2.416287 3.409476 0.000000 6 H 2.165194 2.471052 3.392944 4.286364 1.100539 7 C 2.416290 3.409471 1.414201 2.173583 2.802090 8 H 3.392933 4.286338 2.165184 2.471028 3.894843 9 C 3.015191 3.891596 2.671586 3.410597 2.837381 10 C 2.671580 3.410556 3.015284 3.891738 2.013275 11 H 3.351227 4.039653 2.803850 3.203535 3.550798 12 H 3.895601 4.863622 3.436160 4.195207 3.540095 13 H 2.803934 3.203570 3.351455 4.039966 2.390808 14 H 3.436136 4.195187 3.895616 4.863690 2.375156 15 H 2.176803 3.099280 2.765153 3.851262 1.103047 16 H 2.765201 3.851312 2.176809 3.099272 2.676675 6 7 8 9 10 6 H 0.000000 7 C 3.894845 0.000000 8 H 4.981505 1.100539 0.000000 9 C 3.663373 2.013309 2.512756 0.000000 10 C 2.512692 2.837445 3.663450 1.426637 0.000000 11 H 4.341623 2.390812 2.568432 1.101588 2.173201 12 H 4.375096 2.375202 2.625145 1.102186 2.173265 13 H 2.568353 3.550955 4.341798 2.173212 1.101587 14 H 2.625108 3.540055 4.375073 2.173263 1.102188 15 H 1.849393 2.676648 3.740867 2.938452 2.367756 16 H 3.740886 1.103045 1.849391 2.367782 2.938471 11 12 13 14 15 11 H 0.000000 12 H 1.854310 0.000000 13 H 2.459861 3.080171 0.000000 14 H 3.080201 2.459112 1.854313 0.000000 15 H 3.856058 3.312669 3.106141 2.398625 0.000000 16 H 3.106150 2.398717 3.856145 3.312559 2.122633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4155150 3.9619586 2.5003988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4896800655 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000139 0.000000 0.000132 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101281524038 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0047 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=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.69D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003315857 -0.008223251 -0.005146180 2 1 -0.001514637 0.000613897 0.001707555 3 6 -0.003304688 0.008226194 -0.005152813 4 1 -0.001513889 -0.000612490 0.001706435 5 6 0.039571976 -0.010939470 -0.010750311 6 1 0.000663644 -0.000549281 -0.000484916 7 6 0.039575130 0.010912792 -0.010747806 8 1 0.000666274 0.000549267 -0.000485093 9 6 -0.036715254 -0.016800381 0.015393435 10 6 -0.036708644 0.016823876 0.015399148 11 1 0.002027812 0.000986877 -0.000413041 12 1 0.001937983 0.001014210 -0.001213695 13 1 0.002026073 -0.000989323 -0.000412821 14 1 0.001940153 -0.001015986 -0.001215964 15 1 -0.002668352 0.001038559 0.000908081 16 1 -0.002667723 -0.001035489 0.000907985 ------------------------------------------------------------------- Cartesian Forces: Max 0.039575130 RMS 0.012584171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013818 at pt 28 Maximum DWI gradient std dev = 0.007638299 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74826 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234852 0.682130 -0.291762 2 1 0 -1.844795 1.235163 -1.022428 3 6 0 -1.235392 -0.681237 -0.291723 4 1 0 -1.845803 -1.233824 -1.022337 5 6 0 -0.290342 1.396474 0.498737 6 1 0 -0.231426 2.488060 0.364495 7 6 0 -0.291385 -1.396287 0.498735 8 1 0 -0.233284 -2.487914 0.364465 9 6 0 1.421011 -0.720653 -0.223017 10 6 0 1.421570 0.719651 -0.222944 11 1 0 1.370600 -1.225540 -1.201890 12 1 0 2.070475 -1.225433 0.512039 13 1 0 1.371649 1.224688 -1.201764 14 1 0 2.071351 1.223846 0.512236 15 1 0 -0.117423 1.066180 1.537952 16 1 0 -0.118174 -1.066148 1.537948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100795 0.000000 3 C 1.363367 2.139600 0.000000 4 H 2.139598 2.468987 1.100795 0.000000 5 C 1.423824 2.180891 2.415539 3.413442 0.000000 6 H 2.167699 2.469062 3.388660 4.287416 1.101386 7 C 2.415540 3.413437 1.423823 2.180887 2.792761 8 H 3.388650 4.287393 2.167691 2.469044 3.887126 9 C 3.004352 3.889699 2.657584 3.402106 2.816360 10 C 2.657578 3.402068 3.004441 3.889835 1.977260 11 H 3.354984 4.052904 2.813515 3.221421 3.539183 12 H 3.900010 4.872213 3.445424 4.206140 3.528177 13 H 2.813596 3.221457 3.355204 4.053205 2.383995 14 H 3.445410 4.206129 3.900031 4.872284 2.368033 15 H 2.178071 3.093204 2.766050 3.851284 1.104066 16 H 2.766095 3.851334 2.178080 3.093199 2.678452 6 7 8 9 10 6 H 0.000000 7 C 3.887129 0.000000 8 H 4.975974 1.101386 0.000000 9 C 3.656714 1.977298 2.490991 0.000000 10 C 2.490934 2.816422 3.656783 1.440304 0.000000 11 H 4.337150 2.384004 2.572839 1.102562 2.178233 12 H 4.371561 2.368069 2.631149 1.103138 2.178217 13 H 2.572767 3.539335 4.337315 2.178242 1.102562 14 H 2.631130 3.528144 4.371537 2.178214 1.103140 15 H 1.847089 2.678429 3.744607 2.942884 2.364178 16 H 3.744624 1.104064 1.847088 2.364202 2.942895 11 12 13 14 15 11 H 0.000000 12 H 1.851318 0.000000 13 H 2.450228 3.070598 0.000000 14 H 3.070630 2.449279 1.851319 0.000000 15 H 3.869487 3.330299 3.122260 2.422331 0.000000 16 H 3.122269 2.422405 3.869564 3.330191 2.132328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303732 3.9999311 2.5162610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6173355736 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940761097137E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0044 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=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.17D-09 Max=5.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002961693 -0.007907004 -0.005621280 2 1 -0.001882973 0.000790075 0.002193469 3 6 -0.002951413 0.007909673 -0.005626956 4 1 -0.001882378 -0.000788376 0.002192432 5 6 0.047508392 -0.013814236 -0.014128992 6 1 0.000951221 -0.000717258 -0.000665005 7 6 0.047513713 0.013781708 -0.014127112 8 1 0.000953537 0.000716980 -0.000665118 9 6 -0.044818060 -0.018712649 0.019076786 10 6 -0.044810272 0.018742170 0.019080825 11 1 0.002068550 0.001245132 -0.000301186 12 1 0.001998444 0.001276833 -0.001367793 13 1 0.002066845 -0.001247625 -0.000301039 14 1 0.001999357 -0.001278463 -0.001369276 15 1 -0.002876547 0.001177968 0.000815108 16 1 -0.002876721 -0.001174928 0.000815136 ------------------------------------------------------------------- Cartesian Forces: Max 0.047513713 RMS 0.015148996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011765 at pt 45 Maximum DWI gradient std dev = 0.005160509 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.99765 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235722 0.679592 -0.293641 2 1 0 -1.852826 1.238623 -1.013066 3 6 0 -1.236260 -0.678698 -0.293604 4 1 0 -1.853832 -1.237277 -1.012979 5 6 0 -0.273661 1.391526 0.493539 6 1 0 -0.227082 2.484986 0.361515 7 6 0 -0.274701 -1.391351 0.493538 8 1 0 -0.228932 -2.484841 0.361484 9 6 0 1.405128 -0.726947 -0.216215 10 6 0 1.405690 0.725955 -0.216141 11 1 0 1.378442 -1.220401 -1.203105 12 1 0 2.078365 -1.220197 0.506849 13 1 0 1.379484 1.219540 -1.202979 14 1 0 2.079243 1.218603 0.507041 15 1 0 -0.128653 1.070787 1.541258 16 1 0 -0.129404 -1.070743 1.541254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100411 0.000000 3 C 1.358290 2.138668 0.000000 4 H 2.138666 2.475901 1.100412 0.000000 5 C 1.432503 2.187922 2.414958 3.417184 0.000000 6 H 2.169339 2.466969 3.384748 4.288449 1.102385 7 C 2.414957 3.417177 1.432502 2.187918 2.782878 8 H 3.384738 4.288427 2.169332 2.466955 3.878874 9 C 2.993065 3.887506 2.642961 3.393536 2.794640 10 C 2.642955 3.393500 2.993150 3.887636 1.940837 11 H 3.357224 4.064974 2.820868 3.237905 3.525650 12 H 3.902968 4.879570 3.452634 4.215725 3.514726 13 H 2.820948 3.237941 3.357438 4.065266 2.375004 14 H 3.452625 4.215720 3.902992 4.879640 2.359288 15 H 2.178415 3.086343 2.766624 3.850653 1.105267 16 H 2.766668 3.850702 2.178425 3.086340 2.679792 6 7 8 9 10 6 H 0.000000 7 C 3.878877 0.000000 8 H 4.969827 1.102385 0.000000 9 C 3.648889 1.940878 2.468619 0.000000 10 C 2.468566 2.794699 3.648952 1.452902 0.000000 11 H 4.330778 2.375017 2.574957 1.103704 2.182463 12 H 4.366301 2.359320 2.635161 1.104248 2.182364 13 H 2.574889 3.525798 4.330934 2.182470 1.103704 14 H 2.635154 3.514698 4.366275 2.182361 1.104250 15 H 1.844299 2.679771 3.747588 2.945002 2.358297 16 H 3.747603 1.105265 1.844298 2.358322 2.945008 11 12 13 14 15 11 H 0.000000 12 H 1.847656 0.000000 13 H 2.439941 3.060108 0.000000 14 H 3.060141 2.438801 1.847656 0.000000 15 H 3.879743 3.345076 3.134875 2.442592 0.000000 16 H 3.134886 2.442657 3.879814 3.344970 2.141530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4473217 4.0407828 2.5329355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7708792707 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000032 0.000000 0.000144 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857834275634E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0040 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=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002123791 -0.006872525 -0.005607752 2 1 -0.002132444 0.000928868 0.002602557 3 6 -0.002114871 0.006874663 -0.005612806 4 1 -0.002132005 -0.000926967 0.002601590 5 6 0.052954182 -0.016206809 -0.017167849 6 1 0.001256961 -0.000873117 -0.000843387 7 6 0.052961386 0.016170184 -0.017166368 8 1 0.001259083 0.000872553 -0.000843452 9 6 -0.050824014 -0.019175222 0.021943761 10 6 -0.050816022 0.019209202 0.021946620 11 1 0.001855471 0.001448081 -0.000097646 12 1 0.001797132 0.001479465 -0.001401220 13 1 0.001853736 -0.001450410 -0.000097568 14 1 0.001797198 -0.001480818 -0.001402282 15 1 -0.002795694 0.001220918 0.000572838 16 1 -0.002796306 -0.001218067 0.000572962 ------------------------------------------------------------------- Cartesian Forces: Max 0.052961386 RMS 0.016974155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008682 at pt 45 Maximum DWI gradient std dev = 0.003849951 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24704 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236219 0.677642 -0.295307 2 1 0 -1.860898 1.242232 -1.003140 3 6 0 -1.236754 -0.676747 -0.295271 4 1 0 -1.861903 -1.240879 -1.003056 5 6 0 -0.257019 1.386331 0.487911 6 1 0 -0.222006 2.481628 0.358158 7 6 0 -0.258057 -1.386167 0.487911 8 1 0 -0.223849 -2.481486 0.358127 9 6 0 1.389011 -0.732707 -0.209217 10 6 0 1.389575 0.731726 -0.209142 11 1 0 1.384557 -1.215029 -1.203346 12 1 0 2.084515 -1.214746 0.502104 13 1 0 1.385593 1.214160 -1.203220 14 1 0 2.085392 1.213148 0.502293 15 1 0 -0.138297 1.075059 1.543188 16 1 0 -0.139052 -1.075005 1.543185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100006 0.000000 3 C 1.354389 2.138485 0.000000 4 H 2.138483 2.483112 1.100007 0.000000 5 C 1.440314 2.194636 2.414445 3.420653 0.000000 6 H 2.170256 2.464792 3.381126 4.289431 1.103511 7 C 2.414444 3.420646 1.440312 2.194632 2.772498 8 H 3.381117 4.289412 2.170250 2.464781 3.870135 9 C 2.981330 3.884920 2.627771 3.384798 2.772313 10 C 2.627764 3.384764 2.981412 3.885045 1.904117 11 H 3.357858 4.075683 2.825884 3.252735 3.510298 12 H 3.904391 4.885569 3.457756 4.223790 3.499797 13 H 2.825962 3.252772 3.358066 4.075968 2.363841 14 H 3.457750 4.223788 3.904417 4.885638 2.348848 15 H 2.177943 3.078812 2.766833 3.849382 1.106613 16 H 2.766875 3.849431 2.177953 3.078810 2.680614 6 7 8 9 10 6 H 0.000000 7 C 3.870139 0.000000 8 H 4.963114 1.103511 0.000000 9 C 3.639950 1.904161 2.445695 0.000000 10 C 2.445646 2.772372 3.640008 1.464433 0.000000 11 H 4.322570 2.363857 2.574700 1.104965 2.185937 12 H 4.359351 2.348878 2.637025 1.105471 2.185764 13 H 2.574637 3.510443 4.322720 2.185942 1.104966 14 H 2.637026 3.499772 4.359323 2.185759 1.105472 15 H 1.841124 2.680595 3.749760 2.944760 2.350092 16 H 3.749775 1.106611 1.841124 2.350118 2.944763 11 12 13 14 15 11 H 0.000000 12 H 1.843502 0.000000 13 H 2.429189 3.048968 0.000000 14 H 3.049003 2.427894 1.843501 0.000000 15 H 3.886777 3.356777 3.143938 2.459131 0.000000 16 H 3.143950 2.459191 3.886844 3.356672 2.150065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663994 4.0845230 2.5504447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9504765863 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767267698232E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 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=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067814 -0.005663795 -0.005322300 2 1 -0.002284365 0.001034474 0.002943748 3 6 -0.001060277 0.005665263 -0.005326888 4 1 -0.002284071 -0.001032445 0.002942844 5 6 0.056636752 -0.018148163 -0.019838276 6 1 0.001555868 -0.001008243 -0.001012045 7 6 0.056645672 0.018108761 -0.019837140 8 1 0.001557841 0.001007404 -0.001012067 9 6 -0.055259218 -0.018808188 0.024168434 10 6 -0.055251460 0.018845415 0.024170310 11 1 0.001496780 0.001598010 0.000138808 12 1 0.001443911 0.001623346 -0.001343297 13 1 0.001494998 -0.001600059 0.000138826 14 1 0.001443397 -0.001624336 -0.001344105 15 1 -0.002533582 0.001197951 0.000266487 16 1 -0.002534434 -0.001195397 0.000266662 ------------------------------------------------------------------- Cartesian Forces: Max 0.056645672 RMS 0.018282973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006259 at pt 45 Maximum DWI gradient std dev = 0.002894833 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.49643 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236372 0.676152 -0.296772 2 1 0 -1.868898 1.245949 -0.992712 3 6 0 -1.236905 -0.675257 -0.296738 4 1 0 -1.869902 -1.244589 -0.992632 5 6 0 -0.240457 1.380930 0.481894 6 1 0 -0.216239 2.478030 0.354442 7 6 0 -0.241492 -1.380778 0.481894 8 1 0 -0.218075 -2.477891 0.354411 9 6 0 1.372717 -0.737968 -0.202055 10 6 0 1.373283 0.736998 -0.201980 11 1 0 1.388975 -1.209504 -1.202716 12 1 0 2.088939 -1.209175 0.497901 13 1 0 1.390005 1.208629 -1.202590 14 1 0 2.089815 1.207574 0.498088 15 1 0 -0.146326 1.078960 1.543869 16 1 0 -0.147084 -1.078898 1.543866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099587 0.000000 3 C 1.351410 2.138885 0.000000 4 H 2.138884 2.490538 1.099587 0.000000 5 C 1.447370 2.201023 2.413935 3.423838 0.000000 6 H 2.170602 2.462545 3.377724 4.290350 1.104745 7 C 2.413932 3.423829 1.447367 2.201020 2.761708 8 H 3.377715 4.290331 2.170598 2.462537 3.860991 9 C 2.969184 3.881898 2.612092 3.375833 2.749517 10 C 2.612085 3.375800 2.969264 3.882018 1.867214 11 H 3.356915 4.084983 2.828685 3.265830 3.493323 12 H 3.904313 4.890198 3.460890 4.230291 3.483530 13 H 2.828762 3.265867 3.357120 4.085260 2.350655 14 H 3.460886 4.230291 3.904339 4.890266 2.336767 15 H 2.176789 3.070730 2.766671 3.847522 1.108078 16 H 2.766713 3.847569 2.176800 3.070729 2.680905 6 7 8 9 10 6 H 0.000000 7 C 3.860995 0.000000 8 H 4.955922 1.104744 0.000000 9 C 3.630030 1.867261 2.422315 0.000000 10 C 2.422268 2.749574 3.630083 1.474965 0.000000 11 H 4.312698 2.350674 2.572170 1.106315 2.188741 12 H 4.350852 2.336796 2.636769 1.106774 2.188512 13 H 2.572110 3.493465 4.312842 2.188746 1.106316 14 H 2.636774 3.483507 4.350822 2.188507 1.106776 15 H 1.837668 2.680887 3.751153 2.942272 2.339688 16 H 3.751167 1.108075 1.837669 2.339715 2.942273 11 12 13 14 15 11 H 0.000000 12 H 1.839035 0.000000 13 H 2.418133 3.037426 0.000000 14 H 3.037462 2.416749 1.839032 0.000000 15 H 3.890751 3.365416 3.149629 2.471948 0.000000 16 H 3.149642 2.472006 3.890815 3.365311 2.157858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875013 4.1310047 2.5687389 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1547366762 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671302591037E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0031 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=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036558 -0.004543222 -0.004905377 2 1 -0.002360537 0.001112212 0.003226890 3 6 0.000042883 0.004543989 -0.004909594 4 1 -0.002360372 -0.001110115 0.003226044 5 6 0.058999784 -0.019649307 -0.022102945 6 1 0.001828911 -0.001117836 -0.001165693 7 6 0.059010362 0.019608181 -0.022102195 8 1 0.001830758 0.001116754 -0.001165678 9 6 -0.058437098 -0.018003570 0.025851344 10 6 -0.058429625 0.018043017 0.025852307 11 1 0.001074790 0.001703833 0.000371842 12 1 0.001020121 0.001716767 -0.001223545 13 1 0.001072966 -0.001705550 0.000371804 14 1 0.001019213 -0.001717360 -0.001224192 15 1 -0.002173872 0.001136167 -0.000050601 16 1 -0.002174840 -0.001133959 -0.000050410 ------------------------------------------------------------------- Cartesian Forces: Max 0.059010362 RMS 0.019199206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004948 at pt 33 Maximum DWI gradient std dev = 0.002230314 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74583 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236217 0.675011 -0.298058 2 1 0 -1.876756 1.249747 -0.981822 3 6 0 -1.236748 -0.674116 -0.298025 4 1 0 -1.877760 -1.248380 -0.981743 5 6 0 -0.224003 1.375370 0.475534 6 1 0 -0.209848 2.474243 0.350387 7 6 0 -0.225035 -1.375229 0.475534 8 1 0 -0.211678 -2.474108 0.350356 9 6 0 1.356298 -0.742780 -0.194759 10 6 0 1.356867 0.741821 -0.194684 11 1 0 1.391819 -1.203877 -1.201340 12 1 0 2.091744 -1.203552 0.494284 13 1 0 1.392843 1.202997 -1.201214 14 1 0 2.092616 1.201950 0.494469 15 1 0 -0.152808 1.082495 1.543459 16 1 0 -0.153569 -1.082426 1.543457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099157 0.000000 3 C 1.349127 2.139728 0.000000 4 H 2.139728 2.498127 1.099157 0.000000 5 C 1.453796 2.207093 2.413387 3.426752 0.000000 6 H 2.170519 2.460235 3.374482 4.291203 1.106068 7 C 2.413383 3.426743 1.453793 2.207090 2.750599 8 H 3.374473 4.291186 2.170516 2.460229 3.851532 9 C 2.956677 3.878437 2.596010 3.366617 2.726390 10 C 2.596003 3.366585 2.956754 3.878553 1.830225 11 H 3.354506 4.092926 2.829486 3.277247 3.474953 12 H 3.902836 4.893522 3.462213 4.235284 3.466103 13 H 2.829561 3.277285 3.354706 4.093196 2.335677 14 H 3.462209 4.235284 3.902862 4.893588 2.323178 15 H 2.175087 3.062191 2.766165 3.845137 1.109643 16 H 2.766205 3.845184 2.175098 3.062191 2.680705 6 7 8 9 10 6 H 0.000000 7 C 3.851536 0.000000 8 H 4.948352 1.106066 0.000000 9 C 3.619287 1.830273 2.398582 0.000000 10 C 2.398538 2.726446 3.619338 1.484602 0.000000 11 H 4.301368 2.335698 2.567577 1.107735 2.190963 12 H 4.340992 2.323207 2.634537 1.108139 2.190707 13 H 2.567519 3.475092 4.301506 2.190967 1.107736 14 H 2.634546 3.466081 4.340961 2.190702 1.108141 15 H 1.834022 2.680688 3.751851 2.937760 2.327298 16 H 3.751864 1.109640 1.834024 2.327328 2.937759 11 12 13 14 15 11 H 0.000000 12 H 1.834404 0.000000 13 H 2.406874 3.025666 0.000000 14 H 3.025704 2.405501 1.834400 0.000000 15 H 3.891952 3.371170 3.152267 2.481245 0.000000 16 H 3.152282 2.481303 3.892013 3.371067 2.164921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104493 4.1800045 2.5877283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3815011809 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571730173088E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0027 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=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001094228 -0.003596649 -0.004433587 2 1 -0.002378560 0.001166683 0.003459103 3 6 0.001099571 0.003596749 -0.004437492 4 1 -0.002378504 -0.001164565 0.003458313 5 6 0.060213875 -0.020689095 -0.023904351 6 1 0.002063425 -0.001198540 -0.001301400 7 6 0.060226147 0.020647228 -0.023904100 8 1 0.002065158 0.001197258 -0.001301356 9 6 -0.060455471 -0.016948792 0.027015006 10 6 -0.060448092 0.016989465 0.027015051 11 1 0.000644985 0.001774510 0.000580851 12 1 0.000580207 0.001768640 -0.001065371 13 1 0.000643138 -0.001775891 0.000580755 14 1 0.000579041 -0.001768846 -0.001065914 15 1 -0.001774071 0.001055645 -0.000347843 16 1 -0.001775076 -0.001053798 -0.000347665 ------------------------------------------------------------------- Cartesian Forces: Max 0.060455471 RMS 0.019759264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004837 at pt 19 Maximum DWI gradient std dev = 0.001776943 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99524 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235789 0.674128 -0.299188 2 1 0 -1.884453 1.253618 -0.970463 3 6 0 -1.236319 -0.673233 -0.299156 4 1 0 -1.885457 -1.252243 -0.970388 5 6 0 -0.207678 1.369695 0.468875 6 1 0 -0.202895 2.470312 0.346003 7 6 0 -0.208707 -1.369566 0.468875 8 1 0 -0.204720 -2.470182 0.345972 9 6 0 1.339797 -0.747195 -0.187356 10 6 0 1.340368 0.746247 -0.187281 11 1 0 1.393259 -1.198162 -1.199343 12 1 0 2.093079 -1.197909 0.491260 13 1 0 1.394277 1.197278 -1.199217 14 1 0 2.093947 1.196307 0.491444 15 1 0 -0.157872 1.085705 1.542116 16 1 0 -0.158635 -1.085631 1.542114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098719 0.000000 3 C 1.347361 2.140907 0.000000 4 H 2.140907 2.505862 1.098719 0.000000 5 C 1.459708 2.212859 2.412785 3.429429 0.000000 6 H 2.170120 2.457858 3.371361 4.292007 1.107465 7 C 2.412779 3.429419 1.459705 2.212856 2.739262 8 H 3.371352 4.291991 2.170118 2.457855 3.841844 9 C 2.943860 3.874571 2.579602 3.357153 2.703062 10 C 2.579595 3.357122 2.943935 3.874682 1.793230 11 H 3.350768 4.099635 2.828528 3.287145 3.455408 12 H 3.900089 4.895649 3.461927 4.238881 3.447692 13 H 2.828602 3.287184 3.350964 4.099899 2.319164 14 H 3.461924 4.238882 3.900115 4.895713 2.308257 15 H 2.172948 3.053249 2.765356 3.842294 1.111295 16 H 2.765394 3.842340 2.172959 3.053250 2.680088 6 7 8 9 10 6 H 0.000000 7 C 3.841848 0.000000 8 H 4.940494 1.107463 0.000000 9 C 3.607870 1.793279 2.374585 0.000000 10 C 2.374543 2.703116 3.607917 1.493441 0.000000 11 H 4.288765 2.319186 2.561165 1.109210 2.192668 12 H 4.329948 2.308287 2.630526 1.109549 2.192427 13 H 2.561110 3.455543 4.288900 2.192671 1.109211 14 H 2.630538 3.447670 4.329915 2.192421 1.109551 15 H 1.830259 2.680072 3.751970 2.931485 2.313173 16 H 3.751983 1.111292 1.830262 2.313203 2.931484 11 12 13 14 15 11 H 0.000000 12 H 1.829723 0.000000 13 H 2.395441 3.013795 0.000000 14 H 3.013835 2.394216 1.829719 0.000000 15 H 3.890713 3.374310 3.152225 2.487334 0.000000 16 H 3.152241 2.487392 3.890772 3.374207 2.171336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350508 4.2312844 2.6073101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6284815652 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470308320656E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 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=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-09 Max=5.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052280 -0.002827047 -0.003943963 2 1 -0.002351302 0.001200762 0.003643896 3 6 0.002056873 0.002826552 -0.003947596 4 1 -0.002351334 -0.001198663 0.003643160 5 6 0.060243839 -0.021208346 -0.025158071 6 1 0.002250961 -0.001246607 -0.001417675 7 6 0.060257883 0.021166789 -0.025158478 8 1 0.002252587 0.001245175 -0.001417610 9 6 -0.061238209 -0.015693051 0.027617690 10 6 -0.061230622 0.015733863 0.027616763 11 1 0.000242605 0.001816198 0.000754015 12 1 0.000159644 0.001785567 -0.000885066 13 1 0.000240758 -0.001817268 0.000753859 14 1 0.000158326 -0.001785422 -0.000885541 15 1 -0.001371652 0.000970087 -0.000607763 16 1 -0.001372637 -0.000968588 -0.000607619 ------------------------------------------------------------------- Cartesian Forces: Max 0.061238209 RMS 0.019936430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481404 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24466 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235118 0.673434 -0.300185 2 1 0 -1.892013 1.257574 -0.958575 3 6 0 -1.235647 -0.672539 -0.300154 4 1 0 -1.893017 -1.256192 -0.958502 5 6 0 -0.191498 1.363950 0.461954 6 1 0 -0.195415 2.466278 0.341273 7 6 0 -0.192522 -1.363832 0.461953 8 1 0 -0.197235 -2.466152 0.341242 9 6 0 1.323248 -0.751248 -0.179864 10 6 0 1.323820 0.750311 -0.179789 11 1 0 1.393477 -1.192342 -1.196831 12 1 0 2.093106 -1.192247 0.488819 13 1 0 1.394489 1.191455 -1.196706 14 1 0 2.093969 1.190645 0.489001 15 1 0 -0.161674 1.088655 1.539978 16 1 0 -0.162441 -1.088577 1.539977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098275 0.000000 3 C 1.345974 2.142352 0.000000 4 H 2.142352 2.513766 1.098275 0.000000 5 C 1.465200 2.218326 2.412125 3.431910 0.000000 6 H 2.169502 2.455406 3.368336 4.292791 1.108921 7 C 2.412118 3.431900 1.465197 2.218324 2.727782 8 H 3.368328 4.292776 2.169501 2.455405 3.832008 9 C 2.930773 3.870356 2.562929 3.347477 2.679635 10 C 2.562922 3.347448 2.930847 3.870464 1.756296 11 H 3.345834 4.105276 2.826042 3.295742 3.434871 12 H 3.896199 4.896707 3.460226 4.241226 3.428451 13 H 2.826115 3.295781 3.346027 4.105534 2.301361 14 H 3.460223 4.241228 3.896224 4.896768 2.292188 15 H 2.170459 3.043908 2.764292 3.839044 1.113020 16 H 2.764330 3.839089 2.170470 3.043910 2.679154 6 7 8 9 10 6 H 0.000000 7 C 3.832012 0.000000 8 H 4.932430 1.108919 0.000000 9 C 3.595885 1.756345 2.350386 0.000000 10 C 2.350346 2.679688 3.595930 1.501559 0.000000 11 H 4.275025 2.301384 2.553159 1.110729 2.193884 12 H 4.317858 2.292217 2.624933 1.110990 2.193711 13 H 2.553106 3.435003 4.275155 2.193886 1.110730 14 H 2.624946 3.428430 4.317824 2.193704 1.110992 15 H 1.826438 2.679139 3.751651 2.923712 2.297558 16 H 3.751662 1.113017 1.826441 2.297589 2.923710 11 12 13 14 15 11 H 0.000000 12 H 1.825075 0.000000 13 H 2.383797 3.001848 0.000000 14 H 3.001890 2.382892 1.825070 0.000000 15 H 3.887360 3.375127 3.149866 2.490559 0.000000 16 H 3.149884 2.490617 3.887417 3.375025 2.177233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611359 4.2846303 2.6273846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8936676684 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369045800322E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0017 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=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002876311 -0.002207478 -0.003451397 2 1 -0.002287540 0.001215032 0.003780838 3 6 0.002880368 0.002206485 -0.003454784 4 1 -0.002287638 -0.001212987 0.003780159 5 6 0.058912253 -0.021111110 -0.025752671 6 1 0.002384726 -0.001256836 -0.001513548 7 6 0.058928106 0.021071062 -0.025753903 8 1 0.002386248 0.001255313 -0.001513472 9 6 -0.060580011 -0.014202224 0.027569232 10 6 -0.060571921 0.014241928 0.027567272 11 1 -0.000110071 0.001831172 0.000883405 12 1 -0.000217439 0.001770604 -0.000692837 13 1 -0.000111885 -0.001831975 0.000883183 14 1 -0.000218819 -0.001770166 -0.000693268 15 1 -0.000990880 0.000888632 -0.000819149 16 1 -0.000991808 -0.000887454 -0.000819059 ------------------------------------------------------------------- Cartesian Forces: Max 0.060580011 RMS 0.019660946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004728849 Current lowest Hessian eigenvalue = 0.0020901943 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.001315315 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.49408 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234221 0.672880 -0.301071 2 1 0 -1.899512 1.261648 -0.946018 3 6 0 -1.234749 -0.671986 -0.301040 4 1 0 -1.900516 -1.260260 -0.945946 5 6 0 -0.175479 1.358178 0.454792 6 1 0 -0.187399 2.462175 0.336140 7 6 0 -0.176500 -1.358071 0.454791 8 1 0 -0.189214 -2.462054 0.336109 9 6 0 1.306679 -0.754955 -0.172292 10 6 0 1.307253 0.754029 -0.172218 11 1 0 1.392635 -1.186363 -1.193893 12 1 0 2.091969 -1.186533 0.486949 13 1 0 1.393642 1.185473 -1.193769 14 1 0 2.092828 1.184933 0.487130 15 1 0 -0.164375 1.091435 1.537156 16 1 0 -0.165145 -1.091353 1.537156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097823 0.000000 3 C 1.344866 2.144025 0.000000 4 H 2.144025 2.521908 1.097824 0.000000 5 C 1.470339 2.223483 2.411410 3.434245 0.000000 6 H 2.168744 2.452861 3.365398 4.293604 1.110418 7 C 2.411403 3.434234 1.470335 2.223480 2.716249 8 H 3.365390 4.293591 2.168743 2.452862 3.822100 9 C 2.917442 3.865876 2.546039 3.337660 2.656192 10 C 2.546032 3.337632 2.917514 3.865980 1.719487 11 H 3.339804 4.110040 2.822218 3.303299 3.413478 12 H 3.891264 4.896826 3.457273 4.242472 3.408506 13 H 2.822291 3.303338 3.339993 4.110292 2.282481 14 H 3.457270 4.242473 3.891289 4.896885 2.275144 15 H 2.167680 3.034110 2.763027 3.835421 1.114804 16 H 2.763063 3.835465 2.167691 3.034112 2.678026 6 7 8 9 10 6 H 0.000000 7 C 3.822103 0.000000 8 H 4.924229 1.110416 0.000000 9 C 3.583391 1.719535 2.326016 0.000000 10 C 2.325979 2.656243 3.583433 1.508983 0.000000 11 H 4.260203 2.282504 2.543726 1.112281 2.194591 12 H 4.304803 2.275172 2.617919 1.112448 2.194553 13 H 2.543674 3.413607 4.260330 2.194593 1.112283 14 H 2.617934 3.408484 4.304769 2.194547 1.112451 15 H 1.822608 2.678010 3.751055 2.914681 2.280679 16 H 3.751066 1.114801 1.822611 2.280710 2.914678 11 12 13 14 15 11 H 0.000000 12 H 1.820522 0.000000 13 H 2.371836 2.989798 0.000000 14 H 2.989842 2.371467 1.820517 0.000000 15 H 3.882174 3.373894 3.145507 2.491238 0.000000 16 H 3.145526 2.491296 3.882229 3.373793 2.182788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885779 4.3398742 2.6478622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1755416518 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270384035068E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0013 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=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003535074 -0.001705158 -0.002958558 2 1 -0.002192722 0.001207301 0.003865035 3 6 0.003538792 0.001703786 -0.002961723 4 1 -0.002192855 -0.001205342 0.003864414 5 6 0.055951953 -0.020270912 -0.025554519 6 1 0.002457185 -0.001222112 -0.001587755 7 6 0.055969470 0.020233745 -0.025556704 8 1 0.002458602 0.001220561 -0.001587676 9 6 -0.058186755 -0.012398666 0.026745924 10 6 -0.058178002 0.012435830 0.026742906 11 1 -0.000397527 0.001817496 0.000962077 12 1 -0.000532411 0.001722825 -0.000494558 13 1 -0.000399277 -0.001818087 0.000961787 14 1 -0.000533777 -0.001722166 -0.000494960 15 1 -0.000648455 0.000817807 -0.000972855 16 1 -0.000649294 -0.000816908 -0.000972835 ------------------------------------------------------------------- Cartesian Forces: Max 0.058186755 RMS 0.018835737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007478 at pt 19 Maximum DWI gradient std dev = 0.001271613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74351 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233105 0.672429 -0.301861 2 1 0 -1.907085 1.265899 -0.932537 3 6 0 -1.233631 -0.671535 -0.301832 4 1 0 -1.908090 -1.264504 -0.932468 5 6 0 -0.159650 1.352433 0.447395 6 1 0 -0.178777 2.458041 0.330484 7 6 0 -0.160665 -1.352336 0.447393 8 1 0 -0.180587 -2.457925 0.330453 9 6 0 1.290119 -0.758299 -0.164641 10 6 0 1.290697 0.757383 -0.164568 11 1 0 1.390869 -1.180133 -1.190595 12 1 0 2.089785 -1.180709 0.485660 13 1 0 1.391870 1.179242 -1.190472 14 1 0 2.090639 1.179112 0.485839 15 1 0 -0.166123 1.094162 1.533727 16 1 0 -0.166896 -1.094077 1.533727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097365 0.000000 3 C 1.343963 2.145922 0.000000 4 H 2.145922 2.530404 1.097365 0.000000 5 C 1.475160 2.228280 2.410648 3.436485 0.000000 6 H 2.167920 2.450199 3.362556 4.294521 1.111936 7 C 2.410639 3.436473 1.475156 2.228279 2.704770 8 H 3.362548 4.294509 2.167920 2.450202 3.812210 9 C 2.903872 3.861238 2.528965 3.327814 2.632795 10 C 2.528960 3.327788 2.903942 3.861339 1.682881 11 H 3.332727 4.114143 2.817192 3.310117 3.391314 12 H 3.885345 4.896136 3.453187 4.242772 3.387954 13 H 2.817264 3.310158 3.332913 4.114389 2.262701 14 H 3.453183 4.242774 3.885369 4.896192 2.257282 15 H 2.164646 3.023723 2.761618 3.831432 1.116631 16 H 2.761653 3.831476 2.164657 3.023726 2.676861 6 7 8 9 10 6 H 0.000000 7 C 3.812213 0.000000 8 H 4.915967 1.111935 0.000000 9 C 3.570385 1.682926 2.301483 0.000000 10 C 2.301449 2.632843 3.570425 1.515683 0.000000 11 H 4.244264 2.262723 2.532945 1.113856 2.194706 12 H 4.290799 2.257309 2.609590 1.113906 2.194890 13 H 2.532896 3.391438 4.244387 2.194709 1.113858 14 H 2.609607 3.387931 4.290764 2.194884 1.113909 15 H 1.818824 2.676846 3.750387 2.904601 2.262731 16 H 3.750397 1.116628 1.818828 2.262762 2.904597 11 12 13 14 15 11 H 0.000000 12 H 1.816126 0.000000 13 H 2.359375 2.977562 0.000000 14 H 2.977608 2.359821 1.816122 0.000000 15 H 3.875380 3.370846 3.139401 2.489631 0.000000 16 H 3.139421 2.489690 3.875434 3.370745 2.188239 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173013 4.3969016 2.6686612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4731411669 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 -0.000209 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177299697635E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0008 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=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003989597 -0.001290060 -0.002460383 2 1 -0.002069386 0.001171808 0.003885817 3 6 0.003993150 0.001288462 -0.002463340 4 1 -0.002069521 -0.001169969 0.003885255 5 6 0.051052743 -0.018540833 -0.024416430 6 1 0.002457692 -0.001133341 -0.001637930 7 6 0.051071440 0.018508047 -0.024419584 8 1 0.002458987 0.001131826 -0.001637855 9 6 -0.053713220 -0.010193156 0.025005152 10 6 -0.053703960 0.010226205 0.025001171 11 1 -0.000606110 0.001768688 0.000982693 12 1 -0.000767989 0.001637044 -0.000293745 13 1 -0.000607754 -0.001769136 0.000982335 14 1 -0.000769268 -0.001636255 -0.000294128 15 1 -0.000357836 0.000763298 -0.001059484 16 1 -0.000358564 -0.000762628 -0.001059545 ------------------------------------------------------------------- Cartesian Forces: Max 0.053713220 RMS 0.017350319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008788 at pt 19 Maximum DWI gradient std dev = 0.001371010 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99294 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231758 0.672053 -0.302571 2 1 0 -1.914965 1.270417 -0.917695 3 6 0 -1.232284 -0.671160 -0.302542 4 1 0 -1.915970 -1.269016 -0.917628 5 6 0 -0.144059 1.346794 0.439741 6 1 0 -0.169391 2.453929 0.324076 7 6 0 -0.145068 -1.346706 0.439738 8 1 0 -0.171197 -2.453819 0.324046 9 6 0 1.273611 -0.761216 -0.156897 10 6 0 1.274192 0.760310 -0.156826 11 1 0 1.388281 -1.173509 -1.186981 12 1 0 2.086629 -1.174678 0.485007 13 1 0 1.389275 1.172617 -1.186860 14 1 0 2.087478 1.173084 0.485185 15 1 0 -0.167054 1.097017 1.529730 16 1 0 -0.167829 -1.096930 1.529729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096900 0.000000 3 C 1.343213 2.148066 0.000000 4 H 2.148066 2.539433 1.096900 0.000000 5 C 1.479659 2.232616 2.409845 3.438688 0.000000 6 H 2.167116 2.447391 3.359847 4.295658 1.113449 7 C 2.409836 3.438677 1.479656 2.232615 2.693500 8 H 3.359839 4.295647 2.167116 2.447396 3.802470 9 C 2.890045 3.856600 2.511739 3.318132 2.609497 10 C 2.511736 3.318110 2.890114 3.856698 1.646600 11 H 3.324588 4.117854 2.811040 3.316586 3.368415 12 H 3.878452 4.894774 3.448035 4.242296 3.366874 13 H 2.811112 3.316627 3.324771 4.118094 2.242160 14 H 3.448032 4.242298 3.878475 4.894827 2.238750 15 H 2.161369 3.012499 2.760142 3.827059 1.118478 16 H 2.760176 3.827101 2.161380 3.012502 2.675897 6 7 8 9 10 6 H 0.000000 7 C 3.802473 0.000000 8 H 4.907748 1.113447 0.000000 9 C 3.556789 1.646640 2.276770 0.000000 10 C 2.276740 2.609541 3.556826 1.521526 0.000000 11 H 4.227049 2.242180 2.520786 1.115440 2.194059 12 H 4.275782 2.238775 2.599978 1.115343 2.194580 13 H 2.520740 3.368534 4.227167 2.194062 1.115442 14 H 2.599996 3.366849 4.275746 2.194576 1.115345 15 H 1.815163 2.675883 3.749950 2.893658 2.243888 16 H 3.749960 1.118475 1.815167 2.243917 2.893654 11 12 13 14 15 11 H 0.000000 12 H 1.811970 0.000000 13 H 2.346126 2.965001 0.000000 14 H 2.965049 2.347762 1.811965 0.000000 15 H 3.867153 3.366174 3.131730 2.485916 0.000000 16 H 3.131749 2.485974 3.867204 3.366073 2.193947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472813 4.4556490 2.6896914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7859883664 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933284756474E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0004 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=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004181964 -0.000936343 -0.001944607 2 1 -0.001916732 0.001097443 0.003823881 3 6 0.004185502 0.000934714 -0.001947364 4 1 -0.001916824 -0.001095762 0.003823378 5 6 0.043913187 -0.015768549 -0.022190958 6 1 0.002369470 -0.000979866 -0.001659510 7 6 0.043932012 0.015741680 -0.022194889 8 1 0.002370617 0.000978458 -0.001659445 9 6 -0.046804967 -0.007520228 0.022202335 10 6 -0.046795842 0.007547522 0.022197690 11 1 -0.000719740 0.001672732 0.000937296 12 1 -0.000905220 0.001503126 -0.000093724 13 1 -0.000721229 -0.001673110 0.000936880 14 1 -0.000906350 -0.001502314 -0.000094091 15 1 -0.000132618 0.000731670 -0.001068365 16 1 -0.000133229 -0.000731171 -0.001068508 ------------------------------------------------------------------- Cartesian Forces: Max 0.046804967 RMS 0.015096622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010067 at pt 19 Maximum DWI gradient std dev = 0.001681443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.24236 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230151 0.671735 -0.303200 2 1 0 -1.923572 1.275340 -0.900693 3 6 0 -1.230675 -0.670842 -0.303173 4 1 0 -1.924578 -1.273931 -0.900628 5 6 0 -0.128809 1.341403 0.431762 6 1 0 -0.158939 2.449937 0.316465 7 6 0 -0.129811 -1.341325 0.431757 8 1 0 -0.160739 -2.449833 0.316435 9 6 0 1.257238 -0.763556 -0.149029 10 6 0 1.257822 0.762660 -0.148959 11 1 0 1.384957 -1.166256 -1.183077 12 1 0 2.082526 -1.168296 0.485139 13 1 0 1.385945 1.165361 -1.182957 14 1 0 2.083371 1.166705 0.485315 15 1 0 -0.167303 1.100328 1.525156 16 1 0 -0.168081 -1.100239 1.525154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.342577 2.150526 0.000000 4 H 2.150526 2.549270 1.096435 0.000000 5 C 1.483771 2.236286 2.409018 3.440932 0.000000 6 H 2.166445 2.444399 3.357355 4.297207 1.114921 7 C 2.409008 3.440921 1.483769 2.236287 2.682728 8 H 3.357347 4.297196 2.166445 2.444405 3.793124 9 C 2.875923 3.852227 2.494407 3.308978 2.586368 10 C 2.494407 3.308960 2.875991 3.852321 1.610878 11 H 3.315295 4.121589 2.803782 3.323310 3.344778 12 H 3.870532 4.892925 3.441830 4.241272 3.345361 13 H 2.803854 3.323353 3.315473 4.121822 2.220988 14 H 3.441828 4.241275 3.870555 4.892974 2.219714 15 H 2.157828 2.999975 2.758729 3.822243 1.120317 16 H 2.758761 3.822285 2.157839 2.999978 2.675568 6 7 8 9 10 6 H 0.000000 7 C 3.793126 0.000000 8 H 4.899771 1.114920 0.000000 9 C 3.542426 1.610911 2.251854 0.000000 10 C 2.251830 2.586408 3.542460 1.526216 0.000000 11 H 4.208217 2.221004 2.507047 1.117020 2.192322 12 H 4.259604 2.219735 2.589022 1.116729 2.193356 13 H 2.507004 3.344890 4.208330 2.192326 1.117021 14 H 2.589044 3.345334 4.259566 2.193353 1.116731 15 H 1.811753 2.675555 3.750292 2.882061 2.224334 16 H 3.750302 1.120314 1.811756 2.224360 2.882056 11 12 13 14 15 11 H 0.000000 12 H 1.808190 0.000000 13 H 2.331617 2.951902 0.000000 14 H 2.951952 2.335001 1.808186 0.000000 15 H 3.857646 3.360063 3.122609 2.480163 0.000000 16 H 3.122626 2.480220 3.857694 3.359961 2.200567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785189 4.5160667 2.7107986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1136742735 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 -0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.224871265769E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0001 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=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004016870 -0.000620552 -0.001387801 2 1 -0.001728015 0.000963478 0.003644627 3 6 0.004020494 0.000619155 -0.001390372 4 1 -0.001728008 -0.000961999 0.003644178 5 6 0.034322896 -0.011824635 -0.018754639 6 1 0.002164465 -0.000750970 -0.001643736 7 6 0.034340014 0.011805074 -0.018758854 8 1 0.002165406 0.000749738 -0.001643677 9 6 -0.037163783 -0.004398228 0.018217931 10 6 -0.037156081 0.004418221 0.018213213 11 1 -0.000715114 0.001509315 0.000818567 12 1 -0.000921123 0.001304169 0.000099290 13 1 -0.000716400 -0.001509705 0.000818123 14 1 -0.000922049 -0.001303458 0.000098940 15 1 0.000010466 0.000732350 -0.000987790 16 1 0.000009965 -0.000731952 -0.000987999 ------------------------------------------------------------------- Cartesian Forces: Max 0.037163783 RMS 0.011995307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011087 at pt 19 Maximum DWI gradient std dev = 0.002405140 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49176 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228226 0.671462 -0.303718 2 1 0 -1.933813 1.280865 -0.879904 3 6 0 -1.228748 -0.670570 -0.303692 4 1 0 -1.934818 -1.279447 -0.879841 5 6 0 -0.114149 1.336598 0.423276 6 1 0 -0.146841 2.446311 0.306628 7 6 0 -0.115143 -1.336528 0.423270 8 1 0 -0.148637 -2.446213 0.306599 9 6 0 1.241227 -0.764997 -0.140964 10 6 0 1.241814 0.764108 -0.140897 11 1 0 1.381054 -1.157957 -1.178874 12 1 0 2.077446 -1.161340 0.486439 13 1 0 1.382036 1.157060 -1.178757 14 1 0 2.078286 1.159753 0.486613 15 1 0 -0.167076 1.104865 1.519911 16 1 0 -0.167857 -1.104774 1.519908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095999 0.000000 3 C 1.342033 2.153424 0.000000 4 H 2.153424 2.560312 1.095999 0.000000 5 C 1.487311 2.238875 2.408223 3.443347 0.000000 6 H 2.166103 2.441186 3.355288 4.299516 1.116305 7 C 2.408213 3.443336 1.487309 2.238877 2.673126 8 H 3.355280 4.299506 2.166103 2.441194 3.784767 9 C 2.861486 3.848696 2.477130 3.301191 2.563613 10 C 2.477134 3.301178 2.861553 3.848786 1.576285 11 H 3.304696 4.126206 2.795453 3.331545 3.320440 12 H 3.861474 4.890957 3.434543 4.240158 3.323669 13 H 2.795526 3.331590 3.304870 4.126431 2.199390 14 H 3.434542 4.240163 3.861495 4.891002 2.200468 15 H 2.153950 2.985204 2.757688 3.816892 1.122100 16 H 2.757719 3.816932 2.153959 2.985207 2.676898 6 7 8 9 10 6 H 0.000000 7 C 3.784769 0.000000 8 H 4.892524 1.116305 0.000000 9 C 3.526977 1.576308 2.226774 0.000000 10 C 2.226757 2.563648 3.527006 1.529105 0.000000 11 H 4.187114 2.199399 2.491222 1.118582 2.188863 12 H 4.242043 2.200484 2.576565 1.118028 2.190704 13 H 2.491185 3.320544 4.187221 2.188868 1.118583 14 H 2.576591 3.323637 4.242002 2.190704 1.118029 15 H 1.808851 2.676886 3.752682 2.870228 2.204398 16 H 3.752691 1.122098 1.808853 2.204418 2.870220 11 12 13 14 15 11 H 0.000000 12 H 1.805060 0.000000 13 H 2.315017 2.937934 0.000000 14 H 2.937986 2.321093 1.805057 0.000000 15 H 3.847144 3.352854 3.112119 2.472321 0.000000 16 H 3.112134 2.472375 3.847188 3.352751 2.209639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108835 4.5778961 2.7315361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4538467183 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 -0.000317 0.000000 Ang= -0.04 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) = -0.310312400944E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 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=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003319765 -0.000317961 -0.000742409 2 1 -0.001480299 0.000728317 0.003281591 3 6 0.003323472 0.000317175 -0.000744805 4 1 -0.001480122 -0.000727099 0.003281182 5 6 0.022365572 -0.006681820 -0.014072989 6 1 0.001792469 -0.000441570 -0.001572831 7 6 0.022378241 0.006670483 -0.014076603 8 1 0.001793116 0.000440589 -0.001572764 9 6 -0.024714721 -0.001077736 0.013025516 10 6 -0.024710334 0.001089241 0.013021660 11 1 -0.000554488 0.001242941 0.000624829 12 1 -0.000787205 0.001012509 0.000270306 13 1 -0.000555523 -0.001243419 0.000624421 14 1 -0.000787891 -0.001012028 0.000269985 15 1 0.000049191 0.000779980 -0.000808429 16 1 0.000048756 -0.000779602 -0.000808659 ------------------------------------------------------------------- Cartesian Forces: Max 0.024714721 RMS 0.008064720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011338 at pt 19 Maximum DWI gradient std dev = 0.004249314 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 3.74100 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225987 0.671238 -0.303900 2 1 0 -1.948145 1.287100 -0.851444 3 6 0 -1.226506 -0.670346 -0.303876 4 1 0 -1.949148 -1.285670 -0.851385 5 6 0 -0.100916 1.333493 0.413766 6 1 0 -0.132056 2.443883 0.291593 7 6 0 -0.101902 -1.333428 0.413757 8 1 0 -0.133847 -2.443794 0.291565 9 6 0 1.226519 -0.764801 -0.132563 10 6 0 1.227108 0.763918 -0.132498 11 1 0 1.377409 -1.147889 -1.174255 12 1 0 2.071370 -1.153570 0.490031 13 1 0 1.378382 1.146987 -1.174141 14 1 0 2.072205 1.151985 0.490202 15 1 0 -0.166990 1.113166 1.513692 16 1 0 -0.167775 -1.113070 1.513687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095720 0.000000 3 C 1.341584 2.156893 0.000000 4 H 2.156894 2.572770 1.095720 0.000000 5 C 1.489769 2.239456 2.407765 3.446242 0.000000 6 H 2.166464 2.437799 3.354225 4.303230 1.117526 7 C 2.407756 3.446232 1.489768 2.239460 2.666921 8 H 3.354217 4.303221 2.166464 2.437806 3.779406 9 C 2.847165 3.847802 2.460813 3.297403 2.542321 10 C 2.460822 3.297398 2.847228 3.847884 1.544820 11 H 3.293085 4.134330 2.786750 3.345027 3.296136 12 H 3.851339 4.890084 3.426336 4.240449 3.303047 13 H 2.786825 3.345078 3.293250 4.134543 2.178200 14 H 3.426337 4.240458 3.851356 4.890122 2.182027 15 H 2.149515 2.965912 2.758086 3.811049 1.123720 16 H 2.758114 3.811087 2.149524 2.965914 2.683275 6 7 8 9 10 6 H 0.000000 7 C 3.779407 0.000000 8 H 4.887677 1.117525 0.000000 9 C 3.510170 1.544832 2.202157 0.000000 10 C 2.202150 2.542347 3.510192 1.528720 0.000000 11 H 4.162694 2.178203 2.472224 1.120110 2.182397 12 H 4.223284 2.182035 2.562626 1.119168 2.185653 13 H 2.472194 3.296228 4.162792 2.182402 1.120109 14 H 2.562657 3.303008 4.223239 2.185655 1.119169 15 H 1.807085 2.683266 3.761204 2.859857 2.185275 16 H 3.761211 1.123719 1.807086 2.185289 2.859845 11 12 13 14 15 11 H 0.000000 12 H 1.803181 0.000000 13 H 2.294876 2.922715 0.000000 14 H 2.922769 2.305554 1.803179 0.000000 15 H 3.837004 3.346076 3.100608 2.462323 0.000000 16 H 3.100619 2.462373 3.837041 3.345969 2.226236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428690 4.6389591 2.7498321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7884352437 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000383 0.000000 0.000668 Rot= 1.000000 0.000000 -0.000407 0.000000 Ang= -0.05 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) = -0.639652187496E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9997 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=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001743446 0.000000612 0.000098481 2 1 -0.001089484 0.000300559 0.002596327 3 6 0.001746959 -0.000000206 0.000096282 4 1 -0.001089052 -0.000299724 0.002595918 5 6 0.009229952 -0.000779798 -0.008494161 6 1 0.001163082 -0.000083218 -0.001406802 7 6 0.009235086 0.000776317 -0.008496006 8 1 0.001163309 0.000082587 -0.001406689 9 6 -0.010356986 0.001476334 0.006990508 10 6 -0.010357513 -0.001473451 0.006988610 11 1 -0.000180170 0.000810769 0.000380617 12 1 -0.000478501 0.000588397 0.000382737 13 1 -0.000180908 -0.000811371 0.000380351 14 1 -0.000478936 -0.000588236 0.000382481 15 1 -0.000034904 0.000890332 -0.000544244 16 1 -0.000035380 -0.000889902 -0.000544410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010357513 RMS 0.003726987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009375 at pt 33 Maximum DWI gradient std dev = 0.010572839 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98906 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224835 0.671091 -0.302167 2 1 0 -1.971601 1.291312 -0.810932 3 6 0 -1.225348 -0.670197 -0.302147 4 1 0 -1.972594 -1.289864 -0.810882 5 6 0 -0.092896 1.336464 0.402156 6 1 0 -0.116354 2.445961 0.262859 7 6 0 -0.093879 -1.336402 0.402145 8 1 0 -0.118146 -2.445880 0.262834 9 6 0 1.218448 -0.762351 -0.124268 10 6 0 1.219034 0.761468 -0.124204 11 1 0 1.380161 -1.137143 -1.168664 12 1 0 2.065607 -1.146682 0.499265 13 1 0 1.381122 1.136226 -1.168555 14 1 0 2.066434 1.145098 0.499431 15 1 0 -0.169350 1.134532 1.505982 16 1 0 -0.170148 -1.134427 1.505974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095982 0.000000 3 C 1.341287 2.159461 0.000000 4 H 2.159462 2.581176 1.095981 0.000000 5 C 1.489992 2.236773 2.409393 3.449974 0.000000 6 H 2.167522 2.434786 3.355524 4.307544 1.118454 7 C 2.409386 3.449967 1.489992 2.236776 2.672866 8 H 3.355516 4.307537 2.167521 2.434792 3.784993 9 C 2.838315 3.855575 2.451993 3.306426 2.530172 10 C 2.452006 3.306431 2.838367 3.855642 1.526053 11 H 3.287329 4.154477 2.785241 3.375248 3.279650 12 H 3.843644 4.894842 3.420480 4.247829 3.291592 13 H 2.785317 3.375308 3.287478 4.154666 2.163321 14 H 3.420482 4.247842 3.843651 4.894865 2.169976 15 H 2.144348 2.939520 2.764327 3.807524 1.124746 16 H 2.764351 3.807558 2.144355 2.939523 2.707339 6 7 8 9 10 6 H 0.000000 7 C 3.784993 0.000000 8 H 4.891842 1.118454 0.000000 9 C 3.496403 1.526056 2.184171 0.000000 10 C 2.184170 2.530186 3.496416 1.523819 0.000000 11 H 4.138533 2.163317 2.450899 1.121332 2.172920 12 H 4.209979 2.169978 2.551978 1.119902 2.178631 13 H 2.450875 3.279728 4.138619 2.172923 1.121331 14 H 2.552015 3.291544 4.209928 2.178633 1.119903 15 H 1.807764 2.707335 3.790434 2.860396 2.173544 16 H 3.790437 1.124745 1.807764 2.173552 2.860371 11 12 13 14 15 11 H 0.000000 12 H 1.803307 0.000000 13 H 2.273369 2.908919 0.000000 14 H 2.908975 2.291780 1.803305 0.000000 15 H 3.836043 3.348500 3.091458 2.451936 0.000000 16 H 3.091465 2.451981 3.836067 3.348382 2.268959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611317 4.6801787 2.7534807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9769753941 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000545 0.000000 0.000814 Rot= 1.000000 0.000000 -0.000451 0.000000 Ang= -0.05 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) = -0.789444355925E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9996 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=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621154 0.000265143 0.001177030 2 1 -0.000407368 -0.000294126 0.001507164 3 6 -0.000618669 -0.000263280 0.001175162 4 1 -0.000406786 0.000294347 0.001506671 5 6 0.001011091 0.002915671 -0.004425807 6 1 0.000359538 0.000064277 -0.001101913 7 6 0.001010022 -0.002915298 -0.004425918 8 1 0.000359421 -0.000064536 -0.001101720 9 6 -0.000395358 0.000960602 0.002596022 10 6 -0.000397895 -0.000962610 0.002595750 11 1 0.000306501 0.000264833 0.000223038 12 1 -0.000138925 0.000136627 0.000390047 13 1 0.000306080 -0.000265435 0.000222966 14 1 -0.000139150 -0.000136636 0.000389907 15 1 -0.000113352 0.000975493 -0.000364193 16 1 -0.000113996 -0.000975073 -0.000364207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425918 RMS 0.001356137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002235 at pt 32 Maximum DWI gradient std dev = 0.033359934 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22766 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227349 0.670941 -0.296892 2 1 0 -1.993266 1.288769 -0.779283 3 6 0 -1.227856 -0.670043 -0.296877 4 1 0 -1.994242 -1.287303 -0.779247 5 6 0 -0.091178 1.345221 0.389951 6 1 0 -0.109646 2.451941 0.225523 7 6 0 -0.092165 -1.345158 0.389940 8 1 0 -0.111446 -2.451863 0.225506 9 6 0 1.219810 -0.761181 -0.117937 10 6 0 1.220390 0.760292 -0.117875 11 1 0 1.395041 -1.132275 -1.161970 12 1 0 2.062072 -1.144285 0.513571 13 1 0 1.395990 1.131338 -1.161863 14 1 0 2.062894 1.142702 0.513733 15 1 0 -0.172437 1.167476 1.497846 16 1 0 -0.173258 -1.167358 1.497838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095920 0.000000 3 C 1.340984 2.157663 0.000000 4 H 2.157664 2.576072 1.095919 0.000000 5 C 1.489057 2.233435 2.413515 3.452370 0.000000 6 H 2.166596 2.431179 3.357094 4.306183 1.119021 7 C 2.413511 3.452366 1.489057 2.233437 2.690378 8 H 3.357089 4.306178 2.166596 2.431182 3.800697 9 C 2.841054 3.868272 2.455889 3.323291 2.532502 10 C 2.455903 3.323302 2.841093 3.868322 1.523233 11 H 3.298012 4.181928 2.800291 3.414345 3.279526 12 H 3.843461 4.902753 3.421310 4.259756 3.293844 13 H 2.800366 3.414412 3.298142 4.182092 2.159986 14 H 3.421311 4.259772 3.843457 4.902762 2.167109 15 H 2.140204 2.918124 2.776943 3.811832 1.125002 16 H 2.776960 3.811859 2.140211 2.918130 2.747217 6 7 8 9 10 6 H 0.000000 7 C 3.800697 0.000000 8 H 4.903804 1.119021 0.000000 9 C 3.494220 1.523235 2.179128 0.000000 10 C 2.179127 2.532507 3.494229 1.521473 0.000000 11 H 4.127448 2.159983 2.436371 1.121794 2.168512 12 H 4.210959 2.167112 2.552826 1.120257 2.175906 13 H 2.436344 3.279592 4.127527 2.168513 1.121794 14 H 2.552861 3.293789 4.210905 2.175906 1.120258 15 H 1.809033 2.747222 3.836950 2.875556 2.171710 16 H 3.836946 1.125001 1.809034 2.171714 2.875520 11 12 13 14 15 11 H 0.000000 12 H 1.803473 0.000000 13 H 2.263613 2.903309 0.000000 14 H 2.903365 2.286987 1.803472 0.000000 15 H 3.849736 3.362450 3.087932 2.442498 0.000000 16 H 3.087939 2.442542 3.849746 3.362322 2.334834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545828 4.6840199 2.7366712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9131711478 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000276 0.000000 0.000302 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874332004426E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 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=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091840 0.000127298 0.001666524 2 1 -0.000229466 -0.000238270 0.000741320 3 6 -0.001090403 -0.000125684 0.001665101 4 1 -0.000229153 0.000238349 0.000740903 5 6 0.000284141 0.002619821 -0.003400763 6 1 0.000097674 -0.000061779 -0.000858787 7 6 0.000282666 -0.002619486 -0.003400822 8 1 0.000097641 0.000061610 -0.000858640 9 6 0.000679554 0.000069797 0.001646970 10 6 0.000678362 -0.000071507 0.001646672 11 1 0.000405836 0.000083725 0.000220977 12 1 -0.000111043 0.000046778 0.000344983 13 1 0.000405593 -0.000084202 0.000220916 14 1 -0.000111160 -0.000046715 0.000344875 15 1 -0.000033873 0.000864474 -0.000360148 16 1 -0.000034530 -0.000864209 -0.000360079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400822 RMS 0.001086068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031930440 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24681 NET REACTION COORDINATE UP TO THIS POINT = 4.47448 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231105 0.670729 -0.290136 2 1 0 -2.010426 1.285011 -0.755665 3 6 0 -1.231607 -0.669826 -0.290127 4 1 0 -2.011390 -1.283532 -0.755641 5 6 0 -0.090138 1.354312 0.377384 6 1 0 -0.106150 2.457283 0.186561 7 6 0 -0.091131 -1.354248 0.377373 8 1 0 -0.107958 -2.457207 0.186550 9 6 0 1.222542 -0.760869 -0.112114 10 6 0 1.223119 0.759973 -0.112053 11 1 0 1.413888 -1.129817 -1.154327 12 1 0 2.058006 -1.142501 0.529867 13 1 0 1.414829 1.128859 -1.154221 14 1 0 2.058823 1.140920 0.530024 15 1 0 -0.173715 1.202964 1.489154 16 1 0 -0.174563 -1.202837 1.489144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096085 0.000000 3 C 1.340555 2.155151 0.000000 4 H 2.155151 2.568543 1.096084 0.000000 5 C 1.488178 2.230720 2.417779 3.454443 0.000000 6 H 2.164379 2.426577 3.357483 4.302485 1.119471 7 C 2.417776 3.454441 1.488178 2.230721 2.708561 8 H 3.357480 4.302482 2.164379 2.426580 3.816335 9 C 2.846322 3.879674 2.462280 3.338506 2.537070 10 C 2.462294 3.338520 2.846351 3.879713 1.522311 11 H 3.314330 4.209069 2.820829 3.451827 3.283159 12 H 3.844276 4.908926 3.423064 4.269942 3.297249 13 H 2.820902 3.451899 3.314445 4.209213 2.159066 14 H 3.423064 4.269959 3.844265 4.908924 2.164917 15 H 2.137106 2.901629 2.791472 3.820839 1.125133 16 H 2.791482 3.820858 2.137112 2.901638 2.789651 6 7 8 9 10 6 H 0.000000 7 C 3.816334 0.000000 8 H 4.914490 1.119470 0.000000 9 C 3.494443 1.522311 2.176463 0.000000 10 C 2.176462 2.537070 3.494449 1.520842 0.000000 11 H 4.120168 2.159063 2.424031 1.122027 2.166572 12 H 4.214247 2.164921 2.556896 1.120617 2.174513 13 H 2.424002 3.283217 4.120244 2.166572 1.122027 14 H 2.556929 3.297191 4.214194 2.174513 1.120618 15 H 1.809594 2.789662 3.885608 2.893135 2.170541 16 H 3.885600 1.125132 1.809594 2.170545 2.893090 11 12 13 14 15 11 H 0.000000 12 H 1.803208 0.000000 13 H 2.258676 2.899812 0.000000 14 H 2.899866 2.283421 1.803207 0.000000 15 H 3.866567 3.376687 3.084865 2.430639 0.000000 16 H 3.084874 2.430682 3.866569 3.376555 2.405802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438287 4.6809852 2.7170007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8071712019 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= -0.000005 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941268199438E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 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=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851854 0.000067472 0.001506780 2 1 -0.000185430 -0.000134277 0.000468989 3 6 -0.000851115 -0.000066452 0.001505797 4 1 -0.000185270 0.000134361 0.000468723 5 6 0.000181769 0.002029569 -0.002663270 6 1 0.000057993 -0.000129225 -0.000675172 7 6 0.000180433 -0.002029417 -0.002663372 8 1 0.000058049 0.000129085 -0.000675096 9 6 0.000582668 -0.000009874 0.001232294 10 6 0.000582042 0.000008863 0.001231962 11 1 0.000337501 0.000056822 0.000215021 12 1 -0.000119568 0.000045897 0.000270178 13 1 0.000337331 -0.000057174 0.000214949 14 1 -0.000119626 -0.000045793 0.000270081 15 1 -0.000002174 0.000712597 -0.000353969 16 1 -0.000002748 -0.000712453 -0.000353896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663372 RMS 0.000859613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031328333 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72383 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234873 0.670504 -0.283008 2 1 0 -2.025900 1.281390 -0.733859 3 6 0 -1.235372 -0.669597 -0.283002 4 1 0 -2.026855 -1.279899 -0.733845 5 6 0 -0.089169 1.363286 0.364736 6 1 0 -0.103046 2.461706 0.146795 7 6 0 -0.090168 -1.363222 0.364724 8 1 0 -0.104859 -2.461632 0.146788 9 6 0 1.225215 -0.760616 -0.106381 10 6 0 1.225790 0.759717 -0.106322 11 1 0 1.433145 -1.127752 -1.146246 12 1 0 2.053415 -1.140600 0.546497 13 1 0 1.434078 1.126774 -1.146143 14 1 0 2.054228 1.139024 0.546647 15 1 0 -0.174453 1.239741 1.479905 16 1 0 -0.175330 -1.239608 1.479895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096436 0.000000 3 C 1.340102 2.152802 0.000000 4 H 2.152803 2.561289 1.096436 0.000000 5 C 1.487332 2.228126 2.421975 3.456578 0.000000 6 H 2.161982 2.421996 3.357372 4.298392 1.119919 7 C 2.421972 3.456576 1.487332 2.228128 2.726508 8 H 3.357370 4.298390 2.161983 2.421999 3.831154 9 C 2.851550 3.890151 2.468597 3.352510 2.541755 10 C 2.468611 3.352527 2.851574 3.890182 1.521613 11 H 3.331250 4.235449 2.841845 3.487811 3.287214 12 H 3.844609 4.913874 3.424330 4.278701 3.300477 13 H 2.841915 3.487884 3.331355 4.235578 2.158465 14 H 3.424328 4.278716 3.844593 4.913866 2.162761 15 H 2.134569 2.886233 2.806949 3.831535 1.125229 16 H 2.806953 3.831546 2.134574 2.886245 2.833030 6 7 8 9 10 6 H 0.000000 7 C 3.831153 0.000000 8 H 4.923338 1.119918 0.000000 9 C 3.494530 1.521614 2.174085 0.000000 10 C 2.174084 2.541751 3.494536 1.520333 0.000000 11 H 4.112912 2.158463 2.411769 1.122205 2.164943 12 H 4.217428 2.162764 2.561843 1.120960 2.173094 13 H 2.411738 3.287267 4.112986 2.164942 1.122204 14 H 2.561875 3.300419 4.217376 2.173094 1.120960 15 H 1.809829 2.833045 3.934743 2.911495 2.169613 16 H 3.934731 1.125228 1.809830 2.169615 2.911446 11 12 13 14 15 11 H 0.000000 12 H 1.802852 0.000000 13 H 2.254526 2.896479 0.000000 14 H 2.896533 2.279624 1.802851 0.000000 15 H 3.884078 3.391264 3.081601 2.418292 0.000000 16 H 3.081610 2.418334 3.884074 3.391131 2.479349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322670 4.6779036 2.6977946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6998832998 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000066 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993719889348E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 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=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597979 0.000069461 0.001199236 2 1 -0.000119175 -0.000099943 0.000351068 3 6 -0.000597654 -0.000068823 0.001198638 4 1 -0.000119089 0.000099997 0.000350912 5 6 0.000125306 0.001564165 -0.002019073 6 1 0.000041260 -0.000176417 -0.000509507 7 6 0.000124194 -0.001564125 -0.002019187 8 1 0.000041375 0.000176314 -0.000509482 9 6 0.000405476 -0.000032878 0.000940198 10 6 0.000405147 0.000032318 0.000939891 11 1 0.000249585 0.000047441 0.000190407 12 1 -0.000109676 0.000039657 0.000194852 13 1 0.000249460 -0.000047686 0.000190333 14 1 -0.000109696 -0.000039545 0.000194775 15 1 0.000005967 0.000570918 -0.000346558 16 1 0.000005499 -0.000570854 -0.000346501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019187 RMS 0.000659095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041491688 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97328 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238366 0.670281 -0.275774 2 1 0 -2.040344 1.277860 -0.712453 3 6 0 -1.238864 -0.669370 -0.275771 4 1 0 -2.041292 -1.276357 -0.712447 5 6 0 -0.088232 1.372215 0.352115 6 1 0 -0.100073 2.465279 0.106591 7 6 0 -0.089238 -1.372151 0.352103 8 1 0 -0.101889 -2.465207 0.106586 9 6 0 1.227631 -0.760387 -0.100653 10 6 0 1.228204 0.759485 -0.100596 11 1 0 1.451886 -1.125690 -1.137960 12 1 0 2.048536 -1.138724 0.562843 13 1 0 1.452811 1.124694 -1.137860 14 1 0 2.049347 1.137153 0.562987 15 1 0 -0.175106 1.277547 1.470058 16 1 0 -0.176013 -1.277411 1.470047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096818 0.000000 3 C 1.339651 2.150528 0.000000 4 H 2.150528 2.554217 1.096818 0.000000 5 C 1.486528 2.225522 2.426163 3.458709 0.000000 6 H 2.159614 2.417737 3.356944 4.294065 1.120361 7 C 2.426160 3.458707 1.486528 2.225524 2.744367 8 H 3.356943 4.294064 2.159615 2.417740 3.845293 9 C 2.856330 3.899797 2.474378 3.365468 2.546465 10 C 2.474391 3.365485 2.856350 3.899823 1.520983 11 H 3.347587 4.260726 2.862120 3.522224 3.291173 12 H 3.844413 4.917846 3.424992 4.286258 3.303786 13 H 2.862188 3.522296 3.347682 4.260843 2.157801 14 H 3.424989 4.286272 3.844395 4.917834 2.160779 15 H 2.132422 2.870970 2.823117 3.842968 1.125303 16 H 2.823117 3.842974 2.132427 2.870983 2.877151 6 7 8 9 10 6 H 0.000000 7 C 3.845291 0.000000 8 H 4.930486 1.120361 0.000000 9 C 3.494376 1.520983 2.171862 0.000000 10 C 2.171860 2.546461 3.494382 1.519872 0.000000 11 H 4.105184 2.157799 2.399462 1.122383 2.163340 12 H 4.220607 2.160783 2.567500 1.121272 2.171703 13 H 2.399432 3.291222 4.105256 2.163339 1.122383 14 H 2.567532 3.303730 4.220559 2.171703 1.121273 15 H 1.809800 2.877169 3.984046 2.930525 2.169013 16 H 3.984031 1.125302 1.809801 2.169015 2.930475 11 12 13 14 15 11 H 0.000000 12 H 1.802468 0.000000 13 H 2.250384 2.893154 0.000000 14 H 2.893205 2.275877 1.802468 0.000000 15 H 3.901847 3.406756 3.078102 2.406383 0.000000 16 H 3.078112 2.406423 3.901839 3.406626 2.554958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197909 4.6759067 2.6793853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5955553804 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103348743493E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 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=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.76D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.28D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391309 0.000079676 0.000910222 2 1 -0.000060043 -0.000081274 0.000266534 3 6 -0.000391203 -0.000079281 0.000909904 4 1 -0.000059990 0.000081296 0.000266448 5 6 0.000078804 0.001181695 -0.001468731 6 1 0.000028331 -0.000210034 -0.000363467 7 6 0.000077940 -0.001181702 -0.001468829 8 1 0.000028483 0.000209972 -0.000363468 9 6 0.000255399 -0.000049198 0.000699870 10 6 0.000255232 0.000048893 0.000699628 11 1 0.000173256 0.000039951 0.000161817 12 1 -0.000094538 0.000031906 0.000132382 13 1 0.000173165 -0.000040112 0.000161749 14 1 -0.000094538 -0.000031803 0.000132329 15 1 0.000010686 0.000441277 -0.000338209 16 1 0.000010325 -0.000441262 -0.000338179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468829 RMS 0.000489788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057147822 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22272 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241555 0.670062 -0.268466 2 1 0 -2.053904 1.274389 -0.691235 3 6 0 -1.242051 -0.669149 -0.268466 4 1 0 -2.054847 -1.272875 -0.691233 5 6 0 -0.087326 1.381112 0.339520 6 1 0 -0.097219 2.467993 0.066055 7 6 0 -0.088339 -1.381049 0.339507 8 1 0 -0.099038 -2.467923 0.066050 9 6 0 1.229776 -0.760184 -0.094911 10 6 0 1.230347 0.759279 -0.094856 11 1 0 1.470023 -1.123578 -1.129511 12 1 0 2.043416 -1.136902 0.578860 13 1 0 1.470940 1.122565 -1.129413 14 1 0 2.044225 1.135336 0.578997 15 1 0 -0.175720 1.316221 1.459528 16 1 0 -0.176658 -1.316084 1.459516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097204 0.000000 3 C 1.339210 2.148296 0.000000 4 H 2.148297 2.547264 1.097204 0.000000 5 C 1.485760 2.222898 2.430351 3.460815 0.000000 6 H 2.157305 2.413875 3.356218 4.289508 1.120799 7 C 2.430348 3.460813 1.485761 2.222900 2.762161 8 H 3.356217 4.289508 2.157306 2.413878 3.858756 9 C 2.860629 3.908662 2.479584 3.377455 2.551202 10 C 2.479596 3.377471 2.860646 3.908685 1.520401 11 H 3.363212 4.284903 2.881536 3.555149 3.294975 12 H 3.843711 4.920924 3.425061 4.292713 3.307225 13 H 2.881600 3.555218 3.363300 4.285010 2.157036 14 H 3.425058 4.292725 3.843692 4.920910 2.158996 15 H 2.130607 2.855714 2.839844 3.854907 1.125363 16 H 2.839841 3.854910 2.130612 2.855728 2.921855 6 7 8 9 10 6 H 0.000000 7 C 3.858753 0.000000 8 H 4.935916 1.120799 0.000000 9 C 3.493987 1.520401 2.169800 0.000000 10 C 2.169799 2.551197 3.493994 1.519463 0.000000 11 H 4.096951 2.157034 2.387170 1.122573 2.161737 12 H 4.223808 2.158999 2.573850 1.121559 2.170363 13 H 2.387141 3.295021 4.097020 2.161735 1.122573 14 H 2.573882 3.307171 4.223763 2.170363 1.121559 15 H 1.809559 2.921874 4.033288 2.950111 2.168713 16 H 4.033271 1.125362 1.809560 2.168715 2.950062 11 12 13 14 15 11 H 0.000000 12 H 1.802079 0.000000 13 H 2.246144 2.889830 0.000000 14 H 2.889879 2.272238 1.802078 0.000000 15 H 3.919721 3.423149 3.074347 2.395038 0.000000 16 H 3.074358 2.395076 3.919712 3.423024 2.632305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064336 4.6750978 2.6617704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4946120982 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106243168890E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 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=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234886 0.000089624 0.000659054 2 1 -0.000013452 -0.000066756 0.000197226 3 6 -0.000234882 -0.000089389 0.000658898 4 1 -0.000013415 0.000066752 0.000197184 5 6 0.000040982 0.000854672 -0.001004532 6 1 0.000017712 -0.000235219 -0.000235344 7 6 0.000040357 -0.000854690 -0.001004600 8 1 0.000017886 0.000235192 -0.000235351 9 6 0.000143598 -0.000061689 0.000496064 10 6 0.000143528 0.000061526 0.000495900 11 1 0.000111549 0.000033033 0.000135879 12 1 -0.000079951 0.000025309 0.000081773 13 1 0.000111486 -0.000033132 0.000135821 14 1 -0.000079943 -0.000025223 0.000081744 15 1 0.000014846 0.000322300 -0.000329861 16 1 0.000014585 -0.000322309 -0.000329853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004600 RMS 0.000348944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081926051 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47217 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244491 0.669848 -0.261082 2 1 0 -2.066714 1.270992 -0.670074 3 6 0 -1.244986 -0.668932 -0.261083 4 1 0 -2.067653 -1.269469 -0.670075 5 6 0 -0.086444 1.389908 0.326920 6 1 0 -0.094493 2.469775 0.025301 7 6 0 -0.087464 -1.389845 0.326907 8 1 0 -0.096314 -2.469708 0.025295 9 6 0 1.231696 -0.760005 -0.089148 10 6 0 1.232266 0.759099 -0.089095 11 1 0 1.487688 -1.121443 -1.120871 12 1 0 2.038043 -1.135127 0.594649 13 1 0 1.488598 1.120414 -1.120776 14 1 0 2.038850 1.133568 0.594780 15 1 0 -0.176275 1.355470 1.448217 16 1 0 -0.177244 -1.355332 1.448204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097588 0.000000 3 C 1.338781 2.146117 0.000000 4 H 2.146118 2.540461 1.097588 0.000000 5 C 1.485027 2.220272 2.434500 3.462870 0.000000 6 H 2.155051 2.410452 3.355165 4.284723 1.121227 7 C 2.434498 3.462869 1.485027 2.220273 2.779754 8 H 3.355165 4.284723 2.155053 2.410455 3.871396 9 C 2.864532 3.916878 2.484313 3.388618 2.555921 10 C 2.484325 3.388634 2.864547 3.916898 1.519863 11 H 3.378277 4.308217 2.900259 3.586861 3.298616 12 H 3.842556 4.923206 3.424601 4.298176 3.310729 13 H 2.900320 3.586928 3.378360 4.308317 2.156203 14 H 3.424597 4.298185 3.842537 4.923191 2.157391 15 H 2.129052 2.840431 2.856931 3.867140 1.125416 16 H 2.856927 3.867141 2.129057 2.840445 2.966794 6 7 8 9 10 6 H 0.000000 7 C 3.871393 0.000000 8 H 4.939482 1.121227 0.000000 9 C 3.493330 1.519863 2.167900 0.000000 10 C 2.167899 2.555916 3.493337 1.519104 0.000000 11 H 4.088257 2.156201 2.374989 1.122773 2.160148 12 H 4.226958 2.157393 2.580842 1.121824 2.169072 13 H 2.374962 3.298660 4.088325 2.160146 1.122773 14 H 2.580873 3.310677 4.226917 2.169072 1.121824 15 H 1.809158 2.966813 4.082044 2.970035 2.168634 16 H 4.082027 1.125416 1.809158 2.168636 2.969988 11 12 13 14 15 11 H 0.000000 12 H 1.801689 0.000000 13 H 2.241857 2.886526 0.000000 14 H 2.886574 2.268695 1.801688 0.000000 15 H 3.937522 3.440182 3.070306 2.384193 0.000000 16 H 3.070317 2.384228 3.937513 3.440062 2.710802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925408 4.6752154 2.6449122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3972544770 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108216158502E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 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=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119797 0.000098366 0.000441762 2 1 0.000022798 -0.000054888 0.000139657 3 6 -0.000119842 -0.000098248 0.000441696 4 1 0.000022829 0.000054861 0.000139637 5 6 0.000010566 0.000573873 -0.000614068 6 1 0.000009030 -0.000252454 -0.000123565 7 6 0.000010153 -0.000573878 -0.000614105 8 1 0.000009219 0.000252449 -0.000123569 9 6 0.000064322 -0.000071062 0.000322120 10 6 0.000064314 0.000070980 0.000322035 11 1 0.000061954 0.000026832 0.000113698 12 1 -0.000067055 0.000020058 0.000040221 13 1 0.000061914 -0.000026883 0.000113654 14 1 -0.000067045 -0.000019990 0.000040212 15 1 0.000018405 0.000213695 -0.000319690 16 1 0.000018233 -0.000213712 -0.000319695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614105 RMS 0.000233891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124525132 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72163 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247247 0.669640 -0.253618 2 1 0 -2.078914 1.267703 -0.648819 3 6 0 -1.247741 -0.668722 -0.253620 4 1 0 -2.079850 -1.266170 -0.648822 5 6 0 -0.085580 1.398513 0.314272 6 1 0 -0.091896 2.470544 -0.015561 7 6 0 -0.086607 -1.398451 0.314258 8 1 0 -0.093718 -2.470480 -0.015568 9 6 0 1.233455 -0.759848 -0.083356 10 6 0 1.234024 0.758940 -0.083305 11 1 0 1.505061 -1.119322 -1.111989 12 1 0 2.032392 -1.133392 0.610338 13 1 0 1.505967 1.118279 -1.111896 14 1 0 2.033198 1.131838 0.610465 15 1 0 -0.176748 1.394964 1.436038 16 1 0 -0.177748 -1.394825 1.436026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097968 0.000000 3 C 1.338362 2.144009 0.000000 4 H 2.144009 2.533873 1.097968 0.000000 5 C 1.484326 2.217664 2.438561 3.464852 0.000000 6 H 2.152850 2.407506 3.353751 4.279721 1.121642 7 C 2.438559 3.464850 1.484326 2.217666 2.796965 8 H 3.353751 4.279722 2.152851 2.407508 3.883036 9 C 2.868154 3.924602 2.488700 3.399133 2.560563 10 C 2.488711 3.399148 2.868168 3.924620 1.519367 11 H 3.392991 4.330969 2.918520 3.617690 3.302099 12 H 3.841012 4.924792 3.423685 4.302749 3.314213 13 H 2.918579 3.617754 3.393069 4.331064 2.155344 14 H 3.423679 4.302757 3.840992 4.924775 2.155937 15 H 2.127674 2.825077 2.874156 3.879442 1.125471 16 H 2.874150 3.879442 2.127678 2.825091 3.011572 6 7 8 9 10 6 H 0.000000 7 C 3.883032 0.000000 8 H 4.941024 1.121642 0.000000 9 C 3.492361 1.519366 2.166159 0.000000 10 C 2.166158 2.560559 3.492369 1.518789 0.000000 11 H 4.079163 2.155342 2.363020 1.122977 2.158593 12 H 4.229977 2.155940 2.588418 1.122073 2.167822 13 H 2.362994 3.302141 4.079229 2.158591 1.122977 14 H 2.588449 3.314163 4.229939 2.167822 1.122073 15 H 1.808650 3.011592 4.129855 2.990058 2.168688 16 H 4.129838 1.125470 1.808651 2.168689 2.990012 11 12 13 14 15 11 H 0.000000 12 H 1.801301 0.000000 13 H 2.237601 2.883267 0.000000 14 H 2.883314 2.265230 1.801300 0.000000 15 H 3.955068 3.457552 3.065951 2.373746 0.000000 16 H 3.065963 2.373779 3.955059 3.457435 2.789789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785447 4.6758950 2.6287684 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3036317979 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109403152570E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 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=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033870 0.000106061 0.000252520 2 1 0.000051824 -0.000045489 0.000091075 3 6 -0.000033937 -0.000106025 0.000252498 4 1 0.000051850 0.000045444 0.000091068 5 6 -0.000014179 0.000336904 -0.000282966 6 1 0.000001987 -0.000262254 -0.000026399 7 6 -0.000014416 -0.000336885 -0.000282971 8 1 0.000002184 0.000262252 -0.000026400 9 6 0.000007679 -0.000078134 0.000172300 10 6 0.000007716 0.000078108 0.000172289 11 1 0.000021225 0.000021538 0.000094858 12 1 -0.000055807 0.000015955 0.000005130 13 1 0.000021204 -0.000021553 0.000094836 14 1 -0.000055805 -0.000015905 0.000005134 15 1 0.000021220 0.000116156 -0.000306485 16 1 0.000021126 -0.000116173 -0.000306485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336904 RMS 0.000145700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210201325 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97110 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249879 0.669437 -0.246067 2 1 0 -2.090608 1.264545 -0.627349 3 6 0 -1.250373 -0.668518 -0.246069 4 1 0 -2.091542 -1.263003 -0.627352 5 6 0 -0.084729 1.406858 0.301536 6 1 0 -0.089433 2.470246 -0.056459 7 6 0 -0.085761 -1.406797 0.301524 8 1 0 -0.091255 -2.470183 -0.056462 9 6 0 1.235100 -0.759708 -0.077529 10 6 0 1.235669 0.758799 -0.077475 11 1 0 1.522284 -1.117246 -1.102822 12 1 0 2.026437 -1.131692 0.626024 13 1 0 1.523192 1.116192 -1.102723 14 1 0 2.027238 1.130140 0.626157 15 1 0 -0.177122 1.434441 1.422932 16 1 0 -0.178149 -1.434298 1.422921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 C 1.337955 2.141985 0.000000 4 H 2.141986 2.527548 1.098341 0.000000 5 C 1.483655 2.215092 2.442496 3.466741 0.000000 6 H 2.150697 2.405064 3.351950 4.274518 1.122041 7 C 2.442493 3.466739 1.483656 2.215094 2.813655 8 H 3.351951 4.274519 2.150698 2.405066 3.893540 9 C 2.871582 3.931951 2.492850 3.409129 2.565083 10 C 2.492861 3.409144 2.871596 3.931970 1.518909 11 H 3.407514 4.353388 2.936496 3.647883 3.305423 12 H 3.839122 4.925744 3.422362 4.306500 3.317613 13 H 2.936558 3.647951 3.407596 4.353487 2.154494 14 H 3.422355 4.306507 3.839099 4.925725 2.154613 15 H 2.126404 2.809616 2.891343 3.891641 1.125533 16 H 2.891337 3.891639 2.126408 2.809632 3.055880 6 7 8 9 10 6 H 0.000000 7 C 3.893536 0.000000 8 H 4.940429 1.122040 0.000000 9 C 3.491051 1.518908 2.164576 0.000000 10 C 2.164575 2.565078 3.491060 1.518508 0.000000 11 H 4.069718 2.154492 2.351343 1.123180 2.157088 12 H 4.232806 2.154615 2.596530 1.122307 2.166606 13 H 2.351317 3.305468 4.069790 2.157086 1.123180 14 H 2.596564 3.317559 4.232766 2.166606 1.122307 15 H 1.808087 3.055901 4.176370 3.009991 2.168800 16 H 4.176350 1.125533 1.808088 2.168801 3.009942 11 12 13 14 15 11 H 0.000000 12 H 1.800913 0.000000 13 H 2.233439 2.880070 0.000000 14 H 2.880120 2.261832 1.800912 0.000000 15 H 3.972218 3.475021 3.061256 2.363610 0.000000 16 H 3.061270 2.363645 3.972209 3.474897 2.868739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768499 4.6647788 2.6133078 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2138486838 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_Imperial\(ii)\IRC_New\ENVELOPE_OPT FREQ TS_6_IRC_10_4.chk" B after Tr= 0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916945129E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9995 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=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032461 0.000112867 0.000086282 2 1 0.000075568 -0.000038193 0.000049131 3 6 0.000032372 -0.000112887 0.000086276 4 1 0.000075595 0.000038136 0.000049132 5 6 -0.000034660 0.000140967 0.000001544 6 1 -0.000003675 -0.000265945 0.000058186 7 6 -0.000034774 -0.000140911 0.000001553 8 1 -0.000003480 0.000265896 0.000058175 9 6 -0.000034089 -0.000083532 0.000041947 10 6 -0.000034012 0.000083596 0.000042011 11 1 -0.000013112 0.000017155 0.000078547 12 1 -0.000045802 0.000012737 -0.000025253 13 1 -0.000013132 -0.000017155 0.000078596 14 1 -0.000045847 -0.000012717 -0.000025269 15 1 0.000023310 0.000029976 -0.000290458 16 1 0.000023277 -0.000029989 -0.000290399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290458 RMS 0.000098157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 152 Maximum DWI gradient std dev = 0.447672925 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22062 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000841 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22062 2 -0.12260 -5.97110 3 -0.12248 -5.72163 4 -0.12228 -5.47217 5 -0.12199 -5.22272 6 -0.12159 -4.97328 7 -0.12107 -4.72383 8 -0.12039 -4.47448 9 -0.11953 -4.22766 10 -0.11805 -3.98906 11 -0.11476 -3.74100 12 -0.10941 -3.49176 13 -0.10232 -3.24236 14 -0.09392 -2.99294 15 -0.08462 -2.74351 16 -0.07475 -2.49408 17 -0.06462 -2.24466 18 -0.05448 -1.99524 19 -0.04452 -1.74583 20 -0.03493 -1.49643 21 -0.02587 -1.24704 22 -0.01758 -0.99765 23 -0.01037 -0.74826 24 -0.00472 -0.49886 25 -0.00116 -0.24947 26 0.00000 0.00000 27 -0.00095 0.24940 28 -0.00328 0.49872 29 -0.00626 0.74804 30 -0.00942 0.99735 31 -0.01246 1.24668 32 -0.01526 1.49604 33 -0.01777 1.74542 34 -0.01996 1.99482 35 -0.02186 2.24424 36 -0.02347 2.49367 37 -0.02484 2.74309 38 -0.02600 2.99250 39 -0.02696 3.24189 40 -0.02777 3.49125 41 -0.02845 3.74058 42 -0.02904 3.98991 43 -0.02954 4.23923 44 -0.02999 4.48857 45 -0.03038 4.73793 46 -0.03074 4.98730 47 -0.03108 5.23669 48 -0.03139 5.48609 49 -0.03168 5.73550 50 -0.03195 5.98492 51 -0.03221 6.23434 52 -0.03245 6.48376 53 -0.03269 6.73318 54 -0.03291 6.98261 55 -0.03312 7.23203 56 -0.03333 7.48144 57 -0.03353 7.73086 58 -0.03372 7.98027 59 -0.03391 8.22967 60 -0.03409 8.47908 61 -0.03427 8.72849 62 -0.03444 8.97790 63 -0.03461 9.22732 64 -0.03478 9.47675 65 -0.03494 9.72616 66 -0.03510 9.97556 67 -0.03525 10.22495 68 -0.03539 10.47432 69 -0.03552 10.72369 70 -0.03565 10.97308 71 -0.03577 11.22248 72 -0.03589 11.47189 73 -0.03600 11.72130 74 -0.03610 11.97071 75 -0.03620 12.22013 76 -0.03630 12.46953 77 -0.03639 12.71893 78 -0.03648 12.96833 79 -0.03656 13.21772 80 -0.03663 13.46711 81 -0.03671 13.71649 82 -0.03678 13.96585 83 -0.03684 14.21521 84 -0.03690 14.46454 85 -0.03695 14.71383 86 -0.03699 14.96304 87 -0.03703 15.21211 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249879 0.669437 -0.246067 2 1 0 -2.090608 1.264545 -0.627349 3 6 0 -1.250373 -0.668518 -0.246069 4 1 0 -2.091542 -1.263003 -0.627352 5 6 0 -0.084729 1.406858 0.301536 6 1 0 -0.089433 2.470246 -0.056459 7 6 0 -0.085761 -1.406797 0.301524 8 1 0 -0.091255 -2.470183 -0.056462 9 6 0 1.235100 -0.759708 -0.077529 10 6 0 1.235669 0.758799 -0.077475 11 1 0 1.522284 -1.117246 -1.102822 12 1 0 2.026437 -1.131692 0.626024 13 1 0 1.523192 1.116192 -1.102723 14 1 0 2.027238 1.130140 0.626157 15 1 0 -0.177122 1.434441 1.422932 16 1 0 -0.178149 -1.434298 1.422921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 C 1.337955 2.141985 0.000000 4 H 2.141986 2.527548 1.098341 0.000000 5 C 1.483655 2.215092 2.442496 3.466741 0.000000 6 H 2.150697 2.405064 3.351950 4.274518 1.122041 7 C 2.442493 3.466739 1.483656 2.215094 2.813655 8 H 3.351951 4.274519 2.150698 2.405066 3.893540 9 C 2.871582 3.931951 2.492850 3.409129 2.565083 10 C 2.492861 3.409144 2.871596 3.931970 1.518909 11 H 3.407514 4.353388 2.936496 3.647883 3.305423 12 H 3.839122 4.925744 3.422362 4.306500 3.317613 13 H 2.936558 3.647951 3.407596 4.353487 2.154494 14 H 3.422355 4.306507 3.839099 4.925725 2.154613 15 H 2.126404 2.809616 2.891343 3.891641 1.125533 16 H 2.891337 3.891639 2.126408 2.809632 3.055880 6 7 8 9 10 6 H 0.000000 7 C 3.893536 0.000000 8 H 4.940429 1.122040 0.000000 9 C 3.491051 1.518908 2.164576 0.000000 10 C 2.164575 2.565078 3.491060 1.518508 0.000000 11 H 4.069718 2.154492 2.351343 1.123180 2.157088 12 H 4.232806 2.154615 2.596530 1.122307 2.166606 13 H 2.351317 3.305468 4.069790 2.157086 1.123180 14 H 2.596564 3.317559 4.232766 2.166606 1.122307 15 H 1.808087 3.055901 4.176370 3.009991 2.168800 16 H 4.176350 1.125533 1.808088 2.168801 3.009942 11 12 13 14 15 11 H 0.000000 12 H 1.800913 0.000000 13 H 2.233439 2.880070 0.000000 14 H 2.880120 2.261832 1.800912 0.000000 15 H 3.972218 3.475021 3.061256 2.363610 0.000000 16 H 3.061270 2.363645 3.972209 3.474897 2.868739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768499 4.6647788 2.6133078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167290 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167291 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.875938 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129434 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917461 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 4.129434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917461 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149957 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149957 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924555 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 0.922200 0.000000 0.000000 0.000000 14 H 0.000000 0.924556 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.913163 Mulliken charges: 1 1 C -0.167290 2 H 0.124061 3 C -0.167291 4 H 0.124062 5 C -0.129434 6 H 0.082539 7 C -0.129434 8 H 0.082539 9 C -0.149957 10 C -0.149957 11 H 0.077800 12 H 0.075445 13 H 0.077800 14 H 0.075444 15 H 0.086836 16 H 0.086837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 3 C -0.043229 5 C 0.039941 7 C 0.039942 9 C 0.003288 10 C 0.003287 APT charges: 1 1 C -0.167290 2 H 0.124061 3 C -0.167291 4 H 0.124062 5 C -0.129434 6 H 0.082539 7 C -0.129434 8 H 0.082539 9 C -0.149957 10 C -0.149957 11 H 0.077800 12 H 0.075445 13 H 0.077800 14 H 0.075444 15 H 0.086836 16 H 0.086837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 3 C -0.043229 5 C 0.039941 7 C 0.039942 9 C 0.003288 10 C 0.003287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= -0.0001 Z= 0.1330 Tot= 0.2436 N-N= 1.452138486838D+02 E-N=-2.460014106661D+02 KE=-2.164044596148D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.956 0.006 43.767 2.904 -0.001 24.595 This type of calculation cannot be archived. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 7 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 12:07:52 2015.