Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4960. 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 10-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc _100steps.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) ram1 geom=connectivity -------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,131=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=2,116=1,140=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=100,44=3,71=1,131=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=2,116=1,135=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=100,44=3,71=1,131=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 -0.38298 1.41432 0.51232 C -1.25484 0.69931 -0.28656 C -1.25548 -0.69816 -0.28668 C -0.38442 -1.41414 0.51217 H -0.27093 2.49821 0.37026 H -0.08902 1.04731 1.50759 H -1.84256 1.22361 -1.05711 H -1.84361 -1.22177 -1.05739 H -0.27319 -2.49807 0.36979 H -0.09021 -1.04761 1.50754 C 1.4558 -0.69204 -0.25192 C 1.45623 0.69087 -0.25216 H 1.30062 -1.24213 -1.19133 H 2.0003 -1.24203 0.53006 H 2.00138 1.24078 0.52943 H 1.30133 1.24068 -1.1918 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.382979 1.414319 0.512317 2 6 0 -1.254837 0.699315 -0.286562 3 6 0 -1.255480 -0.698159 -0.286684 4 6 0 -0.384419 -1.414141 0.512169 5 1 0 -0.270932 2.498211 0.370255 6 1 0 -0.089024 1.047308 1.507589 7 1 0 -1.842557 1.223615 -1.057112 8 1 0 -1.843614 -1.221769 -1.057392 9 1 0 -0.273192 -2.498068 0.369787 10 1 0 -0.090211 -1.047606 1.507538 11 6 0 1.455801 -0.692038 -0.251917 12 6 0 1.456231 0.690871 -0.252163 13 1 0 1.300617 -1.242133 -1.191331 14 1 0 2.000302 -1.242028 0.530062 15 1 0 2.001383 1.240782 0.529434 16 1 0 1.301326 1.240678 -1.191799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381863 0.000000 5 H 1.098890 2.153023 3.408473 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671488 1.852495 7 H 2.151708 1.101841 2.152077 3.398024 2.476284 8 H 3.397999 2.152069 1.101844 2.151693 4.283662 9 H 3.916522 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711511 2.119356 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576821 3.334392 2.765488 2.402259 4.347240 14 H 3.568826 3.877063 3.400439 2.390990 4.378748 15 H 2.390730 3.400295 3.877202 3.569448 2.601900 16 H 2.402299 2.765230 3.334003 3.576773 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445384 0.000000 9 H 3.728030 4.283675 2.476289 0.000000 10 H 2.094914 3.847933 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917247 13 H 3.802211 3.997183 3.147148 2.547811 3.042390 14 H 3.249908 4.833848 4.158859 2.602326 2.315923 15 H 2.316036 4.158521 4.833857 4.379290 3.250872 16 H 3.042558 3.146813 3.996543 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100211 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482811 0.000000 16 H 2.154676 1.099636 2.482811 3.101162 1.858150 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): 4.3765461 3.8581820 2.4540799 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 142.1989905049 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) = 0.111654662524 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.78D-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=5.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-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 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -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 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 H 0.000000 0.895390 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.892015 Mulliken charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 APT charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0001 Z= 0.1263 Tot= 0.5608 N-N= 1.421989905049D+02 E-N=-2.403656478383D+02 KE=-2.140089001008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.358 0.001 63.267 7.294 -0.004 28.362 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 0.000028585 0.000014567 0.000001260 2 6 -0.000001143 -0.000038004 -0.000021260 3 6 -0.000003552 0.000032726 -0.000021904 4 6 0.000044036 -0.000006040 -0.000006285 5 1 -0.000002256 0.000002672 0.000001432 6 1 0.000009372 -0.000006577 0.000001305 7 1 -0.000003936 -0.000000914 0.000002098 8 1 -0.000004198 0.000001075 0.000002320 9 1 -0.000007557 -0.000005577 0.000005830 10 1 0.000011014 0.000006281 -0.000001148 11 6 -0.000035501 -0.000045246 0.000016125 12 6 -0.000012700 0.000044587 0.000012204 13 1 -0.000009058 -0.000000899 -0.000003469 14 1 -0.000000100 -0.000001093 0.000006627 15 1 -0.000002893 -0.000000072 0.000007642 16 1 -0.000010112 0.000002514 -0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045246 RMS 0.000016566 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 -0.372928 1.418920 0.520439 2 6 0 -1.226625 0.704251 -0.280570 3 6 0 -1.227273 -0.703121 -0.280694 4 6 0 -0.374366 -1.418750 0.520285 5 1 0 -0.248434 2.500930 0.376728 6 1 0 -0.048450 1.043136 1.503022 7 1 0 -1.809904 1.220920 -1.059968 8 1 0 -1.810953 -1.219102 -1.060251 9 1 0 -0.250698 -2.500807 0.376260 10 1 0 -0.049632 -1.043468 1.502972 11 6 0 1.497684 -0.685162 -0.254265 12 6 0 1.498113 0.683956 -0.254516 13 1 0 1.315435 -1.245348 -1.182968 14 1 0 2.015502 -1.245361 0.538697 15 1 0 2.016572 1.244106 0.538075 16 1 0 1.316162 1.243874 -1.183443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371556 0.000000 3 C 2.423794 1.407373 0.000000 4 C 2.837670 2.423809 1.371547 0.000000 5 H 1.098589 2.148710 3.414128 3.924329 0.000000 6 H 1.100895 2.164288 2.760558 2.670744 1.853024 7 H 2.145179 1.102099 2.156076 3.394971 2.478046 8 H 3.394946 2.156068 1.102102 2.145165 4.283108 9 H 3.924282 3.414126 2.148711 1.098583 5.001737 10 H 2.670814 2.760590 2.164287 1.100892 3.724339 11 C 2.920020 3.058271 2.725144 2.154681 3.687582 12 C 2.154419 2.724939 3.058169 2.920252 2.598131 13 H 3.584758 3.328262 2.751994 2.405529 4.348900 14 H 3.578173 3.870863 3.388364 2.396221 4.380221 15 H 2.395951 3.388208 3.870995 3.578785 2.595360 16 H 2.405593 2.751752 3.327883 3.584710 2.542101 6 7 8 9 10 6 H 0.000000 7 H 3.115004 0.000000 8 H 3.846363 2.440022 0.000000 9 H 3.724249 4.283121 2.478049 0.000000 10 H 2.086604 3.846385 3.114998 1.853037 0.000000 11 C 2.909570 3.901596 3.446996 2.598262 2.368639 12 C 2.368503 3.446747 3.901379 3.687674 2.910030 13 H 3.783105 3.983134 3.128906 2.541681 3.019675 14 H 3.229092 4.824107 4.147178 2.595803 2.288092 15 H 2.288193 4.146831 4.824105 4.380761 3.230049 16 H 3.019860 3.128588 3.982497 4.348605 3.783405 11 12 13 14 15 11 C 0.000000 12 C 1.369119 0.000000 13 H 1.099778 2.148862 0.000000 14 H 1.100340 2.149220 1.858554 0.000000 15 H 2.149215 1.100349 3.106600 2.489467 0.000000 16 H 2.148838 1.099782 2.489222 3.106628 1.858548 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): 4.3624566 3.8228166 2.4374867 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 142.0954612468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.049841 -0.000023 0.007115 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) = 0.110707173179 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=9.98D-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=9.63D-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 -0.010444919 0.003584212 0.003656039 2 6 0.000561115 0.002670059 0.000872453 3 6 0.000556521 -0.002675604 0.000870741 4 6 -0.010428534 -0.003565632 0.003644356 5 1 -0.000349445 0.000175096 0.000216184 6 1 0.000626861 -0.000086340 -0.000731050 7 1 0.000316446 -0.000178869 -0.000311441 8 1 0.000316659 0.000178824 -0.000311327 9 1 -0.000354999 -0.000177694 0.000220560 10 1 0.000628601 0.000085688 -0.000733321 11 6 0.010480126 0.002842326 -0.004182332 12 6 0.010503955 -0.002853574 -0.004190030 13 1 -0.000560835 -0.000022258 0.000419115 14 1 -0.000643316 -0.000032325 0.000069825 15 1 -0.000647122 0.000031785 0.000070995 16 1 -0.000561114 0.000024305 0.000419233 ------------------------------------------------------------------- Cartesian Forces: Max 0.010503955 RMS 0.003423243 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 = 0.000017061 at pt 1 Maximum DWI gradient std dev = 0.027855325 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 -0.389349 1.424382 0.525502 2 6 0 -1.225550 0.708581 -0.278995 3 6 0 -1.226203 -0.707458 -0.279120 4 6 0 -0.390761 -1.424187 0.525329 5 1 0 -0.255705 2.504853 0.380886 6 1 0 -0.036059 1.040253 1.494427 7 1 0 -1.804879 1.218225 -1.066103 8 1 0 -1.805935 -1.216417 -1.066375 9 1 0 -0.258043 -2.504739 0.380482 10 1 0 -0.037196 -1.040573 1.494356 11 6 0 1.513777 -0.679868 -0.260658 12 6 0 1.514240 0.678643 -0.260918 13 1 0 1.305200 -1.247888 -1.178726 14 1 0 2.006394 -1.248054 0.542229 15 1 0 2.007436 1.246797 0.541645 16 1 0 1.305948 1.246440 -1.179189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363385 0.000000 3 C 2.427444 1.416039 0.000000 4 C 2.848570 2.427449 1.363379 0.000000 5 H 1.098268 2.145376 3.420003 3.934013 0.000000 6 H 1.100539 2.161000 2.759783 2.671783 1.852909 7 H 2.139961 1.102224 2.159274 3.393336 2.479744 8 H 3.393319 2.159267 1.102225 2.139956 4.283180 9 H 3.933989 3.420001 2.145374 1.098266 5.009593 10 H 2.671833 2.759800 2.161000 1.100536 3.722581 11 C 2.944114 3.071162 2.740181 2.190673 3.699337 12 C 2.190488 2.740013 3.071097 2.944334 2.622911 13 H 3.594011 3.322947 2.740320 2.410636 4.353375 14 H 3.589120 3.866302 3.378837 2.403676 4.384910 15 H 2.403409 3.378657 3.866418 3.589675 2.594293 16 H 2.410740 2.740095 3.322594 3.593947 2.540905 6 7 8 9 10 6 H 0.000000 7 H 3.117164 0.000000 8 H 3.844832 2.434642 0.000000 9 H 3.722515 4.283196 2.479746 0.000000 10 H 2.080826 3.844843 3.117163 1.852909 0.000000 11 C 2.905362 3.907042 3.457970 2.623083 2.369746 12 C 2.369688 3.457749 3.906863 3.699500 2.905794 13 H 3.765674 3.970766 3.113322 2.540577 2.998394 14 H 3.211641 4.816125 4.137930 2.594821 2.264035 15 H 2.264138 4.137561 4.816114 4.385475 3.212512 16 H 2.998619 3.113009 3.970165 4.353159 3.765940 11 12 13 14 15 11 C 0.000000 12 C 1.358511 0.000000 13 H 1.099545 2.144199 0.000000 14 H 1.100061 2.144626 1.858321 0.000000 15 H 2.144628 1.100067 3.110669 2.494851 0.000000 16 H 2.144192 1.099547 2.494328 3.110693 1.858321 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): 4.3436738 3.7828758 2.4180541 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 141.9498421647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000375 0.000000 -0.000115 Rot= 1.000000 0.000000 0.000033 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) = 0.108379176208 A.U. after 13 cycles NFock= 12 Conv=0.27D-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=5.83D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.96D-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 -0.016272669 0.005899493 0.005811434 2 6 0.000576280 0.003600696 0.001171281 3 6 0.000573315 -0.003602378 0.001170879 4 6 -0.016264889 -0.005880739 0.005803072 5 1 -0.000744230 0.000371130 0.000421614 6 1 0.000875986 -0.000107190 -0.000911923 7 1 0.000426450 -0.000256099 -0.000492080 8 1 0.000426410 0.000255446 -0.000491633 9 1 -0.000745249 -0.000370905 0.000422558 10 1 0.000877279 0.000107289 -0.000912845 11 6 0.016598256 0.003979352 -0.006603994 12 6 0.016608358 -0.003996519 -0.006607915 13 1 -0.000731732 -0.000093907 0.000483236 14 1 -0.000736387 -0.000118794 0.000126254 15 1 -0.000737642 0.000118648 0.000126732 16 1 -0.000729536 0.000094476 0.000483330 ------------------------------------------------------------------- Cartesian Forces: Max 0.016608358 RMS 0.005351392 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 = 0.000017173 at pt 19 Maximum DWI gradient std dev = 0.020555550 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49874 # 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 -0.405657 1.430326 0.531097 2 6 0 -1.224996 0.712169 -0.277808 3 6 0 -1.225653 -0.711047 -0.277933 4 6 0 -0.407063 -1.430113 0.530917 5 1 0 -0.265898 2.509732 0.386341 6 1 0 -0.025696 1.038588 1.486427 7 1 0 -1.800416 1.215463 -1.072035 8 1 0 -1.801472 -1.213661 -1.072302 9 1 0 -0.268246 -2.509611 0.385945 10 1 0 -0.026820 -1.038908 1.486351 11 6 0 1.530375 -0.675755 -0.267225 12 6 0 1.530846 0.674512 -0.267488 13 1 0 1.297092 -1.250070 -1.175117 14 1 0 1.999748 -1.250416 0.544590 15 1 0 2.000780 1.249162 0.544016 16 1 0 1.297865 1.248629 -1.175584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356980 0.000000 3 C 2.431543 1.423216 0.000000 4 C 2.860439 2.431547 1.356976 0.000000 5 H 1.098000 2.142942 3.425757 3.945023 0.000000 6 H 1.100220 2.158100 2.759363 2.674495 1.852606 7 H 2.135779 1.102365 2.161572 3.392633 2.481278 8 H 3.392618 2.161566 1.102366 2.135776 4.283607 9 H 3.945003 3.425756 2.142940 1.097999 5.019343 10 H 2.674537 2.759376 2.158099 1.100218 3.722906 11 C 2.970037 3.085210 2.756275 2.227050 3.714980 12 C 2.226889 2.756119 3.085153 2.970251 2.650248 13 H 3.604864 3.319108 2.731250 2.418081 4.360872 14 H 3.601740 3.863554 3.372042 2.413548 4.392824 15 H 2.413281 3.371853 3.863662 3.602276 2.598409 16 H 2.418214 2.731047 3.318772 3.604800 2.544670 6 7 8 9 10 6 H 0.000000 7 H 3.118756 0.000000 8 H 3.843579 2.429124 0.000000 9 H 3.722849 4.283623 2.481281 0.000000 10 H 2.077497 3.843588 3.118755 1.852604 0.000000 11 C 2.904415 3.913898 3.469683 2.650414 2.373134 12 C 2.373097 3.469471 3.913728 3.715151 2.904838 13 H 3.751205 3.960308 3.100484 2.544335 2.980057 14 H 3.198283 4.809915 4.130976 2.598949 2.244688 15 H 2.244791 4.130599 4.809896 4.393385 3.199128 16 H 2.980307 3.100188 3.959725 4.360669 3.751468 11 12 13 14 15 11 C 0.000000 12 C 1.350268 0.000000 13 H 1.099330 2.140666 0.000000 14 H 1.099813 2.141189 1.857718 0.000000 15 H 2.141191 1.099818 3.113961 2.499578 0.000000 16 H 2.140661 1.099331 2.498699 3.113979 1.857718 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): 4.3219700 3.7393167 2.3966670 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 141.7682381239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000412 0.000000 -0.000106 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) = 0.105394064642 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=8.73D-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=2.11D-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 -0.018318121 0.007127214 0.006980194 2 6 0.000165213 0.003358609 0.000961513 3 6 0.000162686 -0.003359533 0.000961188 4 6 -0.018312636 -0.007107522 0.006971778 5 1 -0.001161549 0.000528045 0.000613935 6 1 0.000798570 -0.000019297 -0.000886187 7 1 0.000404843 -0.000284064 -0.000531457 8 1 0.000404943 0.000283503 -0.000531024 9 1 -0.001162407 -0.000527110 0.000614490 10 1 0.000799657 0.000019386 -0.000886700 11 6 0.019241367 0.003386440 -0.007613732 12 6 0.019249859 -0.003406361 -0.007617942 13 1 -0.000608375 -0.000102184 0.000421576 14 1 -0.000528356 -0.000133621 0.000060268 15 1 -0.000529435 0.000133728 0.000061013 16 1 -0.000606258 0.000102768 0.000421086 ------------------------------------------------------------------- Cartesian Forces: Max 0.019249859 RMS 0.006095608 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 = 0.000012547 at pt 45 Maximum DWI gradient std dev = 0.012464778 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74807 # 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 -0.421765 1.436637 0.537099 2 6 0 -1.224917 0.715036 -0.276979 3 6 0 -1.225575 -0.713915 -0.277105 4 6 0 -0.423167 -1.436407 0.536912 5 1 0 -0.279698 2.515655 0.393344 6 1 0 -0.017710 1.038316 1.479397 7 1 0 -1.796747 1.212688 -1.077549 8 1 0 -1.797802 -1.210891 -1.077812 9 1 0 -0.282054 -2.515522 0.392952 10 1 0 -0.018823 -1.038637 1.479317 11 6 0 1.547335 -0.672778 -0.273896 12 6 0 1.547812 0.671518 -0.274162 13 1 0 1.291598 -1.251875 -1.172411 14 1 0 1.996237 -1.252429 0.545582 15 1 0 1.997260 1.251176 0.545016 16 1 0 1.292392 1.250437 -1.172883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352214 0.000000 3 C 2.435962 1.428951 0.000000 4 C 2.873044 2.435965 1.352211 0.000000 5 H 1.097783 2.141262 3.431371 3.957270 0.000000 6 H 1.099930 2.155624 2.759447 2.678979 1.852209 7 H 2.132561 1.102524 2.163041 3.392773 2.482476 8 H 3.392760 2.163036 1.102525 2.132559 4.284400 9 H 3.957254 3.431370 2.141260 1.097783 5.031177 10 H 2.679014 2.759457 2.155623 1.099928 3.725638 11 C 2.997449 3.100229 2.773217 2.263497 3.734885 12 C 2.263357 2.773072 3.100179 2.997657 2.680709 13 H 3.617476 3.317134 2.725277 2.428221 4.372052 14 H 3.616335 3.863076 3.368514 2.426405 4.404714 15 H 2.426138 3.368315 3.863176 3.616854 2.608918 16 H 2.428383 2.725095 3.316814 3.617412 2.554469 6 7 8 9 10 6 H 0.000000 7 H 3.119832 0.000000 8 H 3.842783 2.423579 0.000000 9 H 3.725588 4.284416 2.482478 0.000000 10 H 2.076953 3.842790 3.119831 1.852206 0.000000 11 C 2.907103 3.922210 3.482210 2.680868 2.379172 12 C 2.379154 3.482007 3.922047 3.735060 2.907519 13 H 3.740502 3.952334 3.091120 2.554123 2.965525 14 H 3.189907 4.806047 4.126968 2.609466 2.231151 15 H 2.231252 4.126584 4.806021 4.405270 3.190729 16 H 2.965797 3.090841 3.951768 4.371860 3.740763 11 12 13 14 15 11 C 0.000000 12 C 1.344296 0.000000 13 H 1.099129 2.138209 0.000000 14 H 1.099569 2.138840 1.856884 0.000000 15 H 2.138843 1.099573 3.116533 2.503604 0.000000 16 H 2.138207 1.099129 2.502312 3.116545 1.856883 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): 4.2977944 3.6925547 2.3735557 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 141.5506346901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000454 0.000000 -0.000079 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) = 0.102241030595 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=9.53D-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 -0.018083256 0.007381297 0.007242151 2 6 -0.000272768 0.002664131 0.000655843 3 6 -0.000274451 -0.002664325 0.000655649 4 6 -0.018079911 -0.007362517 0.007234739 5 1 -0.001519740 0.000625906 0.000761459 6 1 0.000572643 0.000107714 -0.000743548 7 1 0.000319228 -0.000277476 -0.000486283 8 1 0.000319355 0.000277022 -0.000485888 9 1 -0.001520430 -0.000624598 0.000761694 10 1 0.000573490 -0.000107576 -0.000743994 11 6 0.019516195 0.002366294 -0.007674352 12 6 0.019523073 -0.002386028 -0.007678055 13 1 -0.000344746 -0.000083995 0.000300015 14 1 -0.000192449 -0.000120220 -0.000049703 15 1 -0.000193437 0.000120117 -0.000049165 16 1 -0.000342794 0.000084253 0.000299439 ------------------------------------------------------------------- Cartesian Forces: Max 0.019523073 RMS 0.006095532 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= -0.0027983583 Current lowest Hessian eigenvalue = 0.0001583519 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007667 at pt 34 Maximum DWI gradient std dev = 0.009342150 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99739 # 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 -0.437607 1.443110 0.543312 2 6 0 -1.225220 0.717277 -0.276412 3 6 0 -1.225880 -0.716156 -0.276538 4 6 0 -0.439007 -1.442864 0.543119 5 1 0 -0.297319 2.522506 0.401894 6 1 0 -0.012163 1.039495 1.473553 7 1 0 -1.793974 1.209955 -1.082479 8 1 0 -1.795027 -1.208163 -1.082737 9 1 0 -0.299682 -2.522358 0.401503 10 1 0 -0.013267 -1.039814 1.473468 11 6 0 1.564488 -0.670703 -0.280591 12 6 0 1.564970 0.669425 -0.280861 13 1 0 1.288983 -1.253320 -1.170725 14 1 0 1.996120 -1.254107 0.545165 15 1 0 1.997134 1.252853 0.544605 16 1 0 1.289797 1.251882 -1.171201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348746 0.000000 3 C 2.440483 1.433433 0.000000 4 C 2.885974 2.440486 1.348744 0.000000 5 H 1.097623 2.140083 3.436776 3.970413 0.000000 6 H 1.099662 2.153535 2.760115 2.685145 1.851781 7 H 2.130091 1.102704 2.163833 3.393516 2.483169 8 H 3.393504 2.163829 1.102704 2.130090 4.285458 9 H 3.970400 3.436775 2.140081 1.097622 5.044865 10 H 2.685175 2.760123 2.153533 1.099661 3.730829 11 C 3.025790 3.115923 2.790741 2.299723 3.758816 12 C 2.299601 2.790604 3.115879 3.025993 2.714440 13 H 3.631772 3.317267 2.722618 2.441134 4.387066 14 H 3.632907 3.865020 3.368364 2.442433 4.420769 15 H 2.442164 3.368157 3.865112 3.633411 2.626196 16 H 2.441321 2.722455 3.316961 3.631709 2.570613 6 7 8 9 10 6 H 0.000000 7 H 3.120449 0.000000 8 H 3.842550 2.418118 0.000000 9 H 3.730784 4.285472 2.483171 0.000000 10 H 2.079308 3.842556 3.120448 1.851778 0.000000 11 C 2.913352 3.931814 3.495518 2.714593 2.387944 12 C 2.387942 3.495321 3.931657 3.758993 2.913760 13 H 3.733923 3.947167 3.085595 2.570256 2.955198 14 H 3.186803 4.804752 4.126133 2.626749 2.223804 15 H 2.223902 4.125741 4.804719 4.421319 3.187604 16 H 2.955492 3.085332 3.946617 4.386882 3.734183 11 12 13 14 15 11 C 0.000000 12 C 1.340128 0.000000 13 H 1.098947 2.136580 0.000000 14 H 1.099336 2.137331 1.855888 0.000000 15 H 2.137334 1.099339 3.118451 2.506961 0.000000 16 H 2.136580 1.098946 2.505202 3.118459 1.855887 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): 4.2721628 3.6434042 2.3491962 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 141.3028960950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000490 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000039 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) = 0.991955993226E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-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=2.38D-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 -0.016686259 0.006969703 0.006863972 2 6 -0.000583469 0.001939849 0.000420126 3 6 -0.000584430 -0.001939543 0.000420051 4 6 -0.016684565 -0.006952833 0.006857876 5 1 -0.001768265 0.000656631 0.000847574 6 1 0.000330814 0.000223057 -0.000564843 7 1 0.000212831 -0.000251255 -0.000398495 8 1 0.000212948 0.000250921 -0.000398145 9 1 -0.001768840 -0.000655069 0.000847600 10 1 0.000331439 -0.000222843 -0.000565259 11 6 0.018417449 0.001491288 -0.007180410 12 6 0.018422717 -0.001509571 -0.007183279 13 1 -0.000064407 -0.000059575 0.000169214 14 1 0.000137819 -0.000097448 -0.000152496 15 1 0.000136960 0.000097136 -0.000152110 16 1 -0.000062741 0.000059552 0.000168622 ------------------------------------------------------------------- Cartesian Forces: Max 0.018422717 RMS 0.005687903 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 = 0.000004248 at pt 34 Maximum DWI gradient std dev = 0.007205563 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.24673 # 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 -0.453147 1.449559 0.549558 2 6 0 -1.225821 0.719008 -0.276012 3 6 0 -1.226482 -0.717886 -0.276138 4 6 0 -0.454546 -1.449297 0.549359 5 1 0 -0.318645 2.530063 0.411838 6 1 0 -0.008817 1.042041 1.468912 7 1 0 -1.792175 1.207313 -1.086682 8 1 0 -1.793227 -1.205523 -1.086937 9 1 0 -0.321014 -2.529897 0.411446 10 1 0 -0.009915 -1.042358 1.468823 11 6 0 1.581696 -0.669274 -0.287237 12 6 0 1.582182 0.667980 -0.287508 13 1 0 1.289227 -1.254444 -1.170057 14 1 0 1.999320 -1.255479 0.543440 15 1 0 2.000326 1.254221 0.542884 16 1 0 1.290059 1.253004 -1.170540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346215 0.000000 3 C 2.444921 1.436894 0.000000 4 C 2.898856 2.444923 1.346214 0.000000 5 H 1.097519 2.139165 3.441897 3.984054 0.000000 6 H 1.099414 2.151792 2.761386 2.692771 1.851380 7 H 2.128135 1.102898 2.164112 3.394622 2.483248 8 H 3.394612 2.164109 1.102899 2.128135 4.286645 9 H 3.984043 3.441897 2.139164 1.097519 5.059960 10 H 2.692797 2.761392 2.151791 1.099413 3.738279 11 C 3.054548 3.132029 2.808621 2.335511 3.786259 12 C 2.335404 2.808491 3.131988 3.054745 2.751288 13 H 3.647543 3.319532 2.723192 2.456645 4.405694 14 H 3.651283 3.869320 3.371426 2.461516 4.440790 15 H 2.461246 3.371212 3.869405 3.651773 2.650014 16 H 2.456856 2.723048 3.319238 3.647483 2.592823 6 7 8 9 10 6 H 0.000000 7 H 3.120696 0.000000 8 H 3.842919 2.412836 0.000000 9 H 3.738240 4.286658 2.483249 0.000000 10 H 2.084400 3.842926 3.120695 1.851377 0.000000 11 C 2.922737 3.942550 3.509585 2.751432 2.399200 12 C 2.399211 3.509394 3.942396 3.786437 2.923137 13 H 3.731343 3.944900 3.083962 2.592453 2.948973 14 H 3.188685 4.806046 4.128442 2.650569 2.222337 15 H 2.222432 4.128044 4.806007 4.441333 3.189468 16 H 2.949286 3.083713 3.944363 4.405516 3.731602 11 12 13 14 15 11 C 0.000000 12 C 1.337254 0.000000 13 H 1.098788 2.135516 0.000000 14 H 1.099122 2.136393 1.854806 0.000000 15 H 2.136395 1.099125 3.119812 2.509701 0.000000 16 H 2.135516 1.098787 2.507447 3.119818 1.854805 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): 4.2460877 3.5927022 2.3240598 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 141.0325599130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.963931190918E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.014814255 0.006198550 0.006132250 2 6 -0.000759472 0.001347119 0.000280747 3 6 -0.000759944 -0.001346515 0.000280780 4 6 -0.014813749 -0.006183919 0.006127496 5 1 -0.001887283 0.000626755 0.000870663 6 1 0.000140213 0.000302905 -0.000403300 7 1 0.000109126 -0.000216340 -0.000298307 8 1 0.000109217 0.000216122 -0.000298008 9 1 -0.001887758 -0.000625069 0.000870564 10 1 0.000140647 -0.000302642 -0.000403692 11 6 0.016653328 0.000900140 -0.006414361 12 6 0.016657021 -0.000916399 -0.006416331 13 1 0.000163864 -0.000038267 0.000058894 14 1 0.000392282 -0.000074365 -0.000223012 15 1 0.000391547 0.000073891 -0.000222728 16 1 0.000165216 0.000038035 0.000058346 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657021 RMS 0.005093226 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 = 0.005667352 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.49610 # 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 -0.468380 1.455845 0.555706 2 6 0 -1.226663 0.720337 -0.275703 3 6 0 -1.227324 -0.719215 -0.275828 4 6 0 -0.469779 -1.455567 0.555503 5 1 0 -0.343252 2.538036 0.422908 6 1 0 -0.007232 1.045768 1.465316 7 1 0 -1.791409 1.204795 -1.090071 8 1 0 -1.792460 -1.203008 -1.090322 9 1 0 -0.345627 -2.537848 0.422515 10 1 0 -0.008324 -1.046082 1.465223 11 6 0 1.598879 -0.668277 -0.293775 12 6 0 1.599369 0.666966 -0.294049 13 1 0 1.292077 -1.255299 -1.170312 14 1 0 2.005506 -1.256577 0.540616 15 1 0 2.006503 1.255313 0.540064 16 1 0 1.292925 1.253855 -1.170800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344322 0.000000 3 C 2.449149 1.439553 0.000000 4 C 2.911412 2.449150 1.344321 0.000000 5 H 1.097465 2.138340 3.446665 3.997807 0.000000 6 H 1.099186 2.150363 2.763218 2.701553 1.851049 7 H 2.126502 1.103102 2.164024 3.395902 2.482699 8 H 3.395893 2.164021 1.103102 2.126502 4.287829 9 H 3.997798 3.446665 2.138339 1.097465 5.075884 10 H 2.701576 2.763224 2.150362 1.099186 3.747599 11 C 3.083355 3.148375 2.826719 2.370748 3.816537 12 C 2.370653 2.826595 3.148336 3.083547 2.790825 13 H 3.664512 3.323780 2.726695 2.474405 4.427419 14 H 3.671182 3.875756 3.377355 2.483316 4.464259 15 H 2.483044 3.377135 3.875833 3.671660 2.679637 16 H 2.474635 2.726566 3.323497 3.664453 2.620325 6 7 8 9 10 6 H 0.000000 7 H 3.120670 0.000000 8 H 3.843868 2.407803 0.000000 9 H 3.747566 4.287841 2.482700 0.000000 10 H 2.091851 3.843874 3.120669 1.851047 0.000000 11 C 2.934612 3.954307 3.524430 2.790962 2.412450 12 C 2.412472 3.524242 3.954157 3.816714 2.935004 13 H 3.732244 3.945426 3.086017 2.619943 2.946329 14 H 3.194836 4.809788 4.133688 2.680192 2.225920 15 H 2.226012 4.133284 4.809743 4.464796 3.195602 16 H 2.946661 3.085781 3.944902 4.427247 3.732503 11 12 13 14 15 11 C 0.000000 12 C 1.335244 0.000000 13 H 1.098653 2.134800 0.000000 14 H 1.098932 2.135798 1.853715 0.000000 15 H 2.135801 1.098934 3.120732 2.511890 0.000000 16 H 2.134800 1.098653 2.509154 3.120735 1.853713 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): 4.2203948 3.5411348 2.2985228 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 140.7469357644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.938886790166E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.012846316 0.005299350 0.005271082 2 6 -0.000849347 0.000910429 0.000211485 3 6 -0.000849547 -0.000909664 0.000211597 4 6 -0.012846595 -0.005286919 0.005267514 5 1 -0.001883347 0.000552140 0.000840310 6 1 0.000017225 0.000342884 -0.000281941 7 1 0.000019362 -0.000180102 -0.000204348 8 1 0.000019426 0.000179985 -0.000204098 9 1 -0.001883729 -0.000550452 0.000840154 10 1 0.000017508 -0.000342609 -0.000282299 11 6 0.014672004 0.000542786 -0.005557476 12 6 0.014674316 -0.000556900 -0.005558669 13 1 0.000317153 -0.000022621 -0.000019491 14 1 0.000552158 -0.000054095 -0.000257042 15 1 0.000551525 0.000053524 -0.000256818 16 1 0.000318203 0.000022264 -0.000019962 ------------------------------------------------------------------- Cartesian Forces: Max 0.014674316 RMS 0.004445080 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 = 0.004651178 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.74549 # 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 -0.483327 1.461881 0.561678 2 6 0 -1.227732 0.721359 -0.275429 3 6 0 -1.228393 -0.720236 -0.275554 4 6 0 -0.484726 -1.461590 0.561471 5 1 0 -0.370499 2.546117 0.434777 6 1 0 -0.006910 1.050430 1.462504 7 1 0 -1.791718 1.202418 -1.092617 8 1 0 -1.792768 -1.200632 -1.092864 9 1 0 -0.372880 -2.545905 0.434381 10 1 0 -0.007999 -1.050740 1.462407 11 6 0 1.616023 -0.667558 -0.300171 12 6 0 1.616514 0.666231 -0.300446 13 1 0 1.297150 -1.255943 -1.171331 14 1 0 2.014233 -1.257433 0.536947 15 1 0 2.015221 1.256161 0.536399 16 1 0 1.298013 1.254492 -1.171824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342855 0.000000 3 C 2.453103 1.441595 0.000000 4 C 2.923471 2.453105 1.342854 0.000000 5 H 1.097452 2.137518 3.451031 4.011336 0.000000 6 H 1.098978 2.149210 2.765524 2.711164 1.850811 7 H 2.125064 1.103310 2.163683 3.397230 2.481596 8 H 3.397222 2.163680 1.103310 2.125064 4.288900 9 H 4.011328 3.451031 2.137517 1.097452 5.092023 10 H 2.711183 2.765530 2.149210 1.098978 3.758299 11 C 3.112003 3.164908 2.845010 2.405423 3.848912 12 C 2.405338 2.844890 3.164870 3.112191 2.832445 13 H 3.682389 3.329773 2.732721 2.493988 4.451550 14 H 3.692301 3.884058 3.385759 2.507405 4.490477 15 H 2.507130 3.385531 3.884127 3.692768 2.714033 16 H 2.494236 2.732607 3.329501 3.682333 2.652055 6 7 8 9 10 6 H 0.000000 7 H 3.120461 0.000000 8 H 3.845318 2.403050 0.000000 9 H 3.758270 4.288910 2.481596 0.000000 10 H 2.101170 3.845324 3.120461 1.850809 0.000000 11 C 2.948290 3.967048 3.540110 2.832576 2.427129 12 C 2.427160 3.539925 3.966901 3.849088 2.948674 13 H 3.735908 3.948524 3.091409 2.651662 2.946539 14 H 3.204357 4.815766 4.141589 2.714588 2.233521 15 H 2.233609 4.141179 4.815714 4.491007 3.205105 16 H 2.946888 3.091184 3.948011 4.451382 3.736166 11 12 13 14 15 11 C 0.000000 12 C 1.333789 0.000000 13 H 1.098542 2.134288 0.000000 14 H 1.098768 2.135390 1.852680 0.000000 15 H 2.135393 1.098770 3.121319 2.513594 0.000000 16 H 2.134288 1.098542 2.510436 3.121320 1.852678 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): 4.1956663 3.4891506 2.2728278 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 140.4519065503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.916941789075E-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 -0.010971765 0.004410660 0.004416718 2 6 -0.000903499 0.000606488 0.000183958 3 6 -0.000903587 -0.000605637 0.000184129 4 6 -0.010972499 -0.004400224 0.004414099 5 1 -0.001779939 0.000452312 0.000771443 6 1 -0.000049840 0.000349266 -0.000201689 7 1 -0.000051992 -0.000146832 -0.000125924 8 1 -0.000051954 0.000146800 -0.000125719 9 1 -0.001780236 -0.000450720 0.000771280 10 1 -0.000049671 -0.000349007 -0.000202007 11 6 0.012726810 0.000335561 -0.004714534 12 6 0.012728024 -0.000347641 -0.004715147 13 1 0.000400739 -0.000012087 -0.000066598 14 1 0.000629220 -0.000037382 -0.000261611 15 1 0.000628670 0.000036772 -0.000261420 16 1 0.000401520 0.000011674 -0.000066978 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728024 RMS 0.003816883 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 = 0.004179703 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99490 # 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 -0.498022 1.467619 0.567433 2 6 0 -1.229063 0.722147 -0.275151 3 6 0 -1.229725 -0.721023 -0.275276 4 6 0 -0.499422 -1.467314 0.567223 5 1 0 -0.399627 2.554023 0.447098 6 1 0 -0.007433 1.055767 1.460203 7 1 0 -1.793122 1.200181 -1.094343 8 1 0 -1.794171 -1.198394 -1.094587 9 1 0 -0.402013 -2.553786 0.446699 10 1 0 -0.008519 -1.056073 1.460102 11 6 0 1.633167 -0.667015 -0.306405 12 6 0 1.633659 0.665672 -0.306681 13 1 0 1.304052 -1.256426 -1.172936 14 1 0 2.025070 -1.258076 0.532671 15 1 0 2.026049 1.256794 0.532126 16 1 0 1.304927 1.254968 -1.173434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341678 0.000000 3 C 2.456766 1.443170 0.000000 4 C 2.934933 2.456768 1.341677 0.000000 5 H 1.097468 2.136675 3.454969 4.024368 0.000000 6 H 1.098789 2.148287 2.768188 2.721287 1.850668 7 H 2.123748 1.103518 2.163171 3.398527 2.480071 8 H 3.398520 2.163169 1.103519 2.123748 4.289776 9 H 4.024362 3.454969 2.136673 1.097468 5.107809 10 H 2.721304 2.768194 2.148288 1.098789 3.769872 11 C 3.140417 3.181684 2.863571 2.439599 3.882667 12 C 2.439520 2.863453 3.181647 3.140600 2.875466 13 H 3.700916 3.337281 2.740889 2.514984 4.477338 14 H 3.714379 3.894001 3.396306 2.533384 4.518692 15 H 2.533106 3.396072 3.894063 3.714835 2.752079 16 H 2.515246 2.740788 3.337017 3.700862 2.686852 6 7 8 9 10 6 H 0.000000 7 H 3.120135 0.000000 8 H 3.847158 2.398575 0.000000 9 H 3.769848 4.289785 2.480071 0.000000 10 H 2.111840 3.847165 3.120135 1.850666 0.000000 11 C 2.963183 3.980794 3.556718 2.875592 2.442754 12 C 2.442793 3.556535 3.980648 3.882840 2.963558 13 H 3.741611 3.953932 3.099757 2.686451 2.948876 14 H 3.216404 4.823773 4.151883 2.752632 2.244196 15 H 2.244279 4.151466 4.823715 4.519215 3.217136 16 H 2.949240 3.099542 3.953430 4.477173 3.741866 11 12 13 14 15 11 C 0.000000 12 C 1.332687 0.000000 13 H 1.098452 2.133893 0.000000 14 H 1.098631 2.135069 1.851746 0.000000 15 H 2.135072 1.098632 3.121665 2.514871 0.000000 16 H 2.133893 1.098452 2.511394 3.121665 1.851745 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): 4.1722818 3.4369561 2.2470907 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 140.1515417281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000543 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) = 0.897989191961E-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=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.71D-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 -0.009270630 0.003597379 0.003633806 2 6 -0.000956495 0.000402139 0.000180898 3 6 -0.000956568 -0.000401230 0.000181103 4 6 -0.009271573 -0.003588685 0.003631902 5 1 -0.001607724 0.000345518 0.000679275 6 1 -0.000081450 0.000331884 -0.000152414 7 1 -0.000104156 -0.000118387 -0.000065951 8 1 -0.000104139 0.000118418 -0.000065783 9 1 -0.001607946 -0.000344086 0.000679133 10 1 -0.000081362 -0.000331655 -0.000152691 11 6 0.010942100 0.000214617 -0.003938362 12 6 0.010942509 -0.000224883 -0.003938591 13 1 0.000431896 -0.000005270 -0.000088959 14 1 0.000646785 -0.000024287 -0.000247142 15 1 0.000646303 0.000023680 -0.000246974 16 1 0.000432448 0.000004847 -0.000089250 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942509 RMS 0.003243408 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 = 0.000000366 at pt 29 Maximum DWI gradient std dev = 0.004262307 at pt 72 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24434 # 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 -0.512496 1.473023 0.572946 2 6 0 -1.230740 0.722760 -0.274831 3 6 0 -1.231402 -0.721635 -0.274955 4 6 0 -0.513898 -1.472704 0.572733 5 1 0 -0.429834 2.561513 0.459529 6 1 0 -0.008534 1.061536 1.458195 7 1 0 -1.795624 1.198072 -1.095313 8 1 0 -1.796673 -1.196285 -1.095554 9 1 0 -0.432225 -2.561249 0.459128 10 1 0 -0.009618 -1.061839 1.458089 11 6 0 1.650395 -0.666587 -0.312467 12 6 0 1.650887 0.665227 -0.312742 13 1 0 1.312448 -1.256788 -1.174960 14 1 0 2.037684 -1.258535 0.527977 15 1 0 2.038654 1.257241 0.527437 16 1 0 1.313333 1.255320 -1.175463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340706 0.000000 3 C 2.460139 1.444395 0.000000 4 C 2.945728 2.460140 1.340706 0.000000 5 H 1.097500 2.135824 3.458473 4.036680 0.000000 6 H 1.098620 2.147541 2.771085 2.731632 1.850609 7 H 2.122522 1.103724 2.162547 3.399742 2.478283 8 H 3.399736 2.162545 1.103724 2.122522 4.290405 9 H 4.036676 3.458473 2.135823 1.097500 5.122762 10 H 2.731647 2.771091 2.147542 1.098619 3.781849 11 C 3.168593 3.198850 2.882567 2.473372 3.917136 12 C 2.473298 2.882451 3.198813 3.168772 2.919196 13 H 3.719874 3.346140 2.750922 2.537044 4.504056 14 H 3.737225 3.905462 3.408795 2.560946 4.548197 15 H 2.560664 3.408555 3.905516 3.737671 2.792699 16 H 2.537317 2.750830 3.345884 3.719823 2.723595 6 7 8 9 10 6 H 0.000000 7 H 3.119733 0.000000 8 H 3.849264 2.394357 0.000000 9 H 3.781828 4.290412 2.478282 0.000000 10 H 2.123376 3.849270 3.119733 1.850608 0.000000 11 C 2.978875 3.995603 3.574365 2.919317 2.459011 12 C 2.459057 3.574182 3.995459 3.917306 2.979241 13 H 3.748750 3.961413 3.110723 2.723187 2.952763 14 H 3.230332 4.833657 4.164376 2.793252 2.257264 15 H 2.257342 4.163953 4.833593 4.548712 3.231048 16 H 2.953140 3.110516 3.960920 4.503894 3.749003 11 12 13 14 15 11 C 0.000000 12 C 1.331814 0.000000 13 H 1.098381 2.133566 0.000000 14 H 1.098518 2.134779 1.850937 0.000000 15 H 2.134783 1.098519 3.121838 2.515777 0.000000 16 H 2.133565 1.098380 2.512109 3.121836 1.850935 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): 4.1504980 3.3845635 2.2213313 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 139.8482605944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.881805416520E-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=6.65D-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 -0.007765376 0.002880246 0.002943641 2 6 -0.001025547 0.000267168 0.000193295 3 6 -0.001025655 -0.000266202 0.000193511 4 6 -0.007766353 -0.002873048 0.002942253 5 1 -0.001396969 0.000245684 0.000576481 6 1 -0.000095215 0.000299884 -0.000121925 7 1 -0.000138649 -0.000094922 -0.000023467 8 1 -0.000138653 0.000094999 -0.000023329 9 1 -0.001397128 -0.000244443 0.000576375 10 1 -0.000095180 -0.000299684 -0.000122165 11 6 0.009365747 0.000141301 -0.003250088 12 6 0.009365609 -0.000149999 -0.003250091 13 1 0.000429137 -0.000000924 -0.000094394 14 1 0.000627575 -0.000014640 -0.000222820 15 1 0.000627157 0.000014064 -0.000222673 16 1 0.000429500 0.000000516 -0.000094605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365747 RMS 0.002737309 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 = 0.004765451 at pt 72 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49377 # 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 -0.526765 1.478057 0.578187 2 6 0 -1.232892 0.723243 -0.274426 3 6 0 -1.233554 -0.722115 -0.274550 4 6 0 -0.528169 -1.477725 0.577971 5 1 0 -0.460325 2.568398 0.471738 6 1 0 -0.010109 1.067514 1.456341 7 1 0 -1.799214 1.196084 -1.095613 8 1 0 -1.800264 -1.194294 -1.095851 9 1 0 -0.462722 -2.568107 0.471334 10 1 0 -0.011191 -1.067813 1.456231 11 6 0 1.667811 -0.666236 -0.318345 12 6 0 1.668302 0.664860 -0.318621 13 1 0 1.322096 -1.257057 -1.177257 14 1 0 2.051859 -1.258838 0.523006 15 1 0 2.052820 1.257532 0.522469 16 1 0 1.322989 1.255580 -1.177763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339891 0.000000 3 C 2.463224 1.445358 0.000000 4 C 2.955783 2.463225 1.339891 0.000000 5 H 1.097537 2.134998 3.461546 4.048086 0.000000 6 H 1.098469 2.146923 2.774090 2.741927 1.850619 7 H 2.121377 1.103923 2.161852 3.400837 2.476380 8 H 3.400833 2.161850 1.103924 2.121377 4.290760 9 H 4.048082 3.461547 2.134997 1.097537 5.136505 10 H 2.741940 2.774096 2.146923 1.098469 3.793807 11 C 3.196548 3.216622 2.902233 2.506835 3.951714 12 C 2.506765 2.902118 3.216584 3.196722 2.962967 13 H 3.739080 3.356286 2.762678 2.559883 4.531039 14 H 3.760710 3.918435 3.423172 2.589879 4.578366 15 H 2.589593 3.422924 3.918481 3.761145 2.834932 16 H 2.560164 2.762594 3.356037 3.739030 2.761259 6 7 8 9 10 6 H 0.000000 7 H 3.119278 0.000000 8 H 3.851508 2.390378 0.000000 9 H 3.793790 4.290765 2.476378 0.000000 10 H 2.135327 3.851514 3.119278 1.850617 0.000000 11 C 2.995132 4.011563 3.593174 2.963086 2.475769 12 C 2.475820 3.592991 4.011420 3.951881 2.995489 13 H 3.756893 3.970787 3.124052 2.760847 2.957824 14 H 3.245727 4.845342 4.178961 2.835484 2.272350 15 H 2.272422 4.178532 4.845272 4.578873 3.246426 16 H 2.958213 3.123850 3.970302 4.530879 3.757142 11 12 13 14 15 11 C 0.000000 12 C 1.331096 0.000000 13 H 1.098325 2.133279 0.000000 14 H 1.098428 2.134495 1.850257 0.000000 15 H 2.134498 1.098429 3.121888 2.516370 0.000000 16 H 2.133278 1.098324 2.512638 3.121885 1.850256 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): 4.1305244 3.3318599 2.1955121 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 139.5432803297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.868108648744E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=6.34D-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=7.10D-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 -0.006452553 0.002259941 0.002347198 2 6 -0.001113788 0.000177965 0.000215142 3 6 -0.001113947 -0.000176932 0.000215351 4 6 -0.006453454 -0.002254017 0.002346177 5 1 -0.001173200 0.000161533 0.000472573 6 1 -0.000101640 0.000260079 -0.000100941 7 1 -0.000158681 -0.000075678 0.000004561 8 1 -0.000158705 0.000075785 0.000004678 9 1 -0.001173309 -0.000160492 0.000472504 10 1 -0.000101633 -0.000259904 -0.000101149 11 6 0.008004872 0.000094509 -0.002653575 12 6 0.008004392 -0.000101877 -0.002653468 13 1 0.000407234 0.000001808 -0.000089549 14 1 0.000588661 -0.000008035 -0.000194965 15 1 0.000588302 0.000007505 -0.000194840 16 1 0.000407451 -0.000002189 -0.000089696 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004872 RMS 0.002300261 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 = 0.005449228 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74321 # 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 -0.540810 1.482671 0.583115 2 6 0 -1.235685 0.723626 -0.273892 3 6 0 -1.236347 -0.722496 -0.274016 4 6 0 -0.542216 -1.482326 0.582897 5 1 0 -0.490336 2.574539 0.483396 6 1 0 -0.012163 1.073482 1.454572 7 1 0 -1.803893 1.194218 -1.095324 8 1 0 -1.804943 -1.192425 -1.095559 9 1 0 -0.492737 -2.574222 0.482990 10 1 0 -0.013244 -1.073776 1.454457 11 6 0 1.685524 -0.665940 -0.324024 12 6 0 1.686014 0.664548 -0.324299 13 1 0 1.332840 -1.257256 -1.179700 14 1 0 2.067474 -1.259015 0.517857 15 1 0 2.068425 1.257695 0.517323 16 1 0 1.333737 1.255768 -1.180209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339202 0.000000 3 C 2.466011 1.446122 0.000000 4 C 2.964998 2.466012 1.339201 0.000000 5 H 1.097573 2.134223 3.464195 4.058417 0.000000 6 H 1.098336 2.146391 2.777081 2.751895 1.850677 7 H 2.120316 1.104114 2.161122 3.401786 2.474485 8 H 3.401782 2.161121 1.104114 2.120316 4.290841 9 H 4.058414 3.464195 2.134222 1.097573 5.148762 10 H 2.751906 2.777086 2.146392 1.098336 3.805362 11 C 3.224282 3.235254 2.922847 2.540043 3.985849 12 C 2.539974 2.922731 3.235215 3.224451 3.006149 13 H 3.758361 3.367744 2.776140 2.583262 4.557687 14 H 3.784739 3.933013 3.439499 2.620035 4.608656 15 H 2.619743 3.439244 3.933052 3.785164 2.877931 16 H 2.583549 2.776061 3.367499 3.758312 2.798926 6 7 8 9 10 6 H 0.000000 7 H 3.118789 0.000000 8 H 3.853773 2.386644 0.000000 9 H 3.805347 4.290845 2.474483 0.000000 10 H 2.147258 3.853779 3.118790 1.850676 0.000000 11 C 3.011832 4.028787 3.613283 3.006266 2.493018 12 C 2.493073 3.613098 4.028644 3.986014 3.012179 13 H 3.765735 3.981951 3.139580 2.798512 2.963847 14 H 3.262341 4.858826 4.195612 2.878483 2.289306 15 H 2.289370 4.195177 4.858751 4.609156 3.263024 16 H 2.964245 3.139381 3.981473 4.557528 3.765979 11 12 13 14 15 11 C 0.000000 12 C 1.330488 0.000000 13 H 1.098282 2.133020 0.000000 14 H 1.098357 2.134206 1.849701 0.000000 15 H 2.134209 1.098357 3.121851 2.516710 0.000000 16 H 2.133019 1.098282 2.513024 3.121848 1.849699 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): 4.1125731 3.2786857 2.1695736 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 139.2371624308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.856591066079E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.005319967 0.001731321 0.001838392 2 6 -0.001214549 0.000117942 0.000240710 3 6 -0.001214757 -0.000116832 0.000240903 4 6 -0.005320726 -0.001726478 0.001837634 5 1 -0.000955793 0.000097091 0.000374481 6 1 -0.000104719 0.000217074 -0.000084470 7 1 -0.000168515 -0.000059659 0.000022041 8 1 -0.000168553 0.000059785 0.000022140 9 1 -0.000955865 -0.000096241 0.000374443 10 1 -0.000104727 -0.000216921 -0.000084652 11 6 0.006847280 0.000063187 -0.002144481 12 6 0.006846611 -0.000069441 -0.002144340 13 1 0.000376210 0.000003453 -0.000079162 14 1 0.000541028 -0.000003850 -0.000167240 15 1 0.000540725 0.000003371 -0.000167137 16 1 0.000376317 -0.000003804 -0.000079260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847280 RMS 0.001929307 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 = 0.006077664 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99263 # 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 -0.554579 1.486805 0.587669 2 6 0 -1.239309 0.723932 -0.273183 3 6 0 -1.239972 -0.722799 -0.273306 4 6 0 -0.555987 -1.486447 0.587450 5 1 0 -0.519151 2.579846 0.494200 6 1 0 -0.014735 1.079213 1.452845 7 1 0 -1.809695 1.192494 -1.094506 8 1 0 -1.810747 -1.190696 -1.094737 9 1 0 -0.521557 -2.579504 0.493792 10 1 0 -0.015815 -1.079504 1.452725 11 6 0 1.703631 -0.665686 -0.329469 12 6 0 1.704118 0.664278 -0.329744 13 1 0 1.344577 -1.257398 -1.182178 14 1 0 2.084461 -1.259094 0.512613 15 1 0 2.085403 1.257758 0.512082 16 1 0 1.345478 1.255899 -1.182689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338617 0.000000 3 C 2.468480 1.446732 0.000000 4 C 2.973253 2.468480 1.338617 0.000000 5 H 1.097602 2.133523 3.466426 4.067529 0.000000 6 H 1.098222 2.145921 2.779937 2.761246 1.850766 7 H 2.119351 1.104292 2.160394 3.402570 2.472698 8 H 3.402567 2.160393 1.104292 2.119350 4.290679 9 H 4.067527 3.466426 2.133521 1.097602 5.159351 10 H 2.761255 2.779942 2.145922 1.098222 3.816144 11 C 3.251749 3.255012 2.944693 2.572987 4.019039 12 C 2.572919 2.944576 3.254971 3.251913 3.048149 13 H 3.777539 3.380594 2.791369 2.606950 4.583467 14 H 3.809216 3.949344 3.457910 2.651275 4.638598 15 H 2.650977 3.457647 3.949375 3.809630 2.920948 16 H 2.607240 2.791293 3.380352 3.777489 2.835778 6 7 8 9 10 6 H 0.000000 7 H 3.118286 0.000000 8 H 3.855947 2.383191 0.000000 9 H 3.816132 4.290683 2.472696 0.000000 10 H 2.158717 3.855952 3.118287 1.850765 0.000000 11 C 3.028877 4.047415 3.634848 3.048265 2.510768 12 C 2.510827 3.634660 4.047274 4.019200 3.029215 13 H 3.775027 3.994883 3.157240 2.835366 2.970695 14 H 3.279991 4.874173 4.214368 2.921502 2.308078 15 H 2.308136 4.213926 4.874093 4.639090 3.280658 16 H 2.971100 3.157042 3.994411 4.583310 3.775266 11 12 13 14 15 11 C 0.000000 12 C 1.329965 0.000000 13 H 1.098251 2.132781 0.000000 14 H 1.098302 2.133913 1.849256 0.000000 15 H 2.133916 1.098302 3.121755 2.516852 0.000000 16 H 2.132779 1.098250 2.513298 3.121752 1.849255 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): 4.0968771 3.2249175 2.1434679 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 138.9303503028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.846937791484E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.004354165 0.001289411 0.001409789 2 6 -0.001315927 0.000076403 0.000264511 3 6 -0.001316172 -0.000075215 0.000264688 4 6 -0.004354759 -0.001285479 0.001409216 5 1 -0.000758284 0.000052572 0.000287179 6 1 -0.000104604 0.000174155 -0.000071043 7 1 -0.000172514 -0.000046114 0.000032856 8 1 -0.000172568 0.000046252 0.000032945 9 1 -0.000758331 -0.000051895 0.000287164 10 1 -0.000104609 -0.000174020 -0.000071204 11 6 0.005873095 0.000041515 -0.001715326 12 6 0.005872344 -0.000046842 -0.001715198 13 1 0.000342176 0.000004330 -0.000066290 14 1 0.000491183 -0.000001383 -0.000141507 15 1 0.000490930 0.000000959 -0.000141426 16 1 0.000342205 -0.000004650 -0.000066353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873095 RMS 0.001619779 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 = 0.006458527 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24202 # 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 -0.567977 1.490395 0.591772 2 6 0 -1.243950 0.724178 -0.272257 3 6 0 -1.244613 -0.723040 -0.272380 4 6 0 -0.569387 -1.490025 0.591551 5 1 0 -0.546151 2.584277 0.503894 6 1 0 -0.017813 1.084480 1.451094 7 1 0 -1.816713 1.190944 -1.093165 8 1 0 -1.817767 -1.189140 -1.093393 9 1 0 -0.548561 -2.583912 0.503485 10 1 0 -0.018892 -1.084766 1.450969 11 6 0 1.722188 -0.665467 -0.334634 12 6 0 1.722673 0.664042 -0.334908 13 1 0 1.357228 -1.257499 -1.184579 14 1 0 2.102758 -1.259098 0.507354 15 1 0 2.103690 1.257748 0.506827 16 1 0 1.358129 1.255987 -1.185093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338123 0.000000 3 C 2.470605 1.447218 0.000000 4 C 2.980420 2.470606 1.338123 0.000000 5 H 1.097624 2.132909 3.468255 4.075311 0.000000 6 H 1.098126 2.145499 2.782540 2.769679 1.850870 7 H 2.118495 1.104453 2.159703 3.403187 2.471093 8 H 3.403184 2.159703 1.104453 2.118495 4.290339 9 H 4.075309 3.468255 2.132908 1.097624 5.168189 10 H 2.769687 2.782544 2.145500 1.098126 3.825811 11 C 3.278845 3.276122 2.968013 2.605577 4.050843 12 C 2.605508 2.967894 3.276080 3.279004 3.088439 13 H 3.796414 3.394922 2.808440 2.630694 4.607932 14 H 3.834014 3.967573 3.478540 2.683426 4.667790 15 H 2.683122 3.478270 3.967596 3.834419 2.963333 16 H 2.630985 2.808363 3.394682 3.796362 2.871117 6 7 8 9 10 6 H 0.000000 7 H 3.117792 0.000000 8 H 3.857927 2.380084 0.000000 9 H 3.825801 4.290342 2.471091 0.000000 10 H 2.169246 3.857931 3.117792 1.850869 0.000000 11 C 3.046103 4.067610 3.658037 3.088556 2.528942 12 C 2.529004 3.657845 4.067469 4.051002 3.046430 13 H 3.784492 4.009629 3.177040 2.870708 2.978197 14 H 3.298458 4.891484 4.235305 2.963890 2.328562 15 H 2.328612 4.234854 4.891399 4.668275 3.299110 16 H 2.978609 3.176839 4.009161 4.607775 3.784724 11 12 13 14 15 11 C 0.000000 12 C 1.329509 0.000000 13 H 1.098229 2.132560 0.000000 14 H 1.098260 2.133621 1.848907 0.000000 15 H 2.133624 1.098261 3.121622 2.516846 0.000000 16 H 2.132559 1.098228 2.513486 3.121619 1.848907 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): 4.0836732 3.1705492 2.1171867 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 138.6236066305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.838840113171E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.003542593 0.000930303 0.001054099 2 6 -0.001405115 0.000046998 0.000282607 3 6 -0.001405387 -0.000045738 0.000282772 4 6 -0.003543020 -0.000927129 0.001053659 5 1 -0.000589023 0.000025260 0.000213785 6 1 -0.000100278 0.000134069 -0.000061151 7 1 -0.000174167 -0.000034701 0.000040213 8 1 -0.000174234 0.000034848 0.000040295 9 1 -0.000589058 -0.000024729 0.000213785 10 1 -0.000100274 -0.000133954 -0.000061296 11 6 0.005060639 0.000026282 -0.001357978 12 6 0.005059874 -0.000030843 -0.001357884 13 1 0.000308543 0.000004662 -0.000052810 14 1 0.000442890 -0.000000005 -0.000118652 15 1 0.000442681 -0.000000368 -0.000118593 16 1 0.000308521 -0.000004955 -0.000052850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060639 RMS 0.001366242 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 = 0.006479431 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 3.49139 # 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 -0.580882 1.493394 0.595336 2 6 0 -1.249750 0.724374 -0.271088 3 6 0 -1.250415 -0.723231 -0.271209 4 6 0 -0.582293 -1.493013 0.595113 5 1 0 -0.570874 2.587842 0.512308 6 1 0 -0.021272 1.089078 1.449196 7 1 0 -1.825092 1.189603 -1.091252 8 1 0 -1.826150 -1.187792 -1.091477 9 1 0 -0.573288 -2.587456 0.511899 10 1 0 -0.022349 -1.089359 1.449066 11 6 0 1.741198 -0.665277 -0.339453 12 6 0 1.741680 0.663835 -0.339727 13 1 0 1.370691 -1.257570 -1.186795 14 1 0 2.122273 -1.259050 0.502167 15 1 0 2.123195 1.257683 0.501642 16 1 0 1.371592 1.256044 -1.187310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337709 0.000000 3 C 2.472368 1.447605 0.000000 4 C 2.986408 2.472368 1.337709 0.000000 5 H 1.097639 2.132392 3.469709 4.081711 0.000000 6 H 1.098049 2.145120 2.784789 2.776940 1.850977 7 H 2.117765 1.104593 2.159087 3.403646 2.469725 8 H 3.403644 2.159087 1.104594 2.117764 4.289902 9 H 4.081710 3.469709 2.132391 1.097639 5.175299 10 H 2.776946 2.784793 2.145121 1.098049 3.834085 11 C 3.305412 3.298723 2.992953 2.637646 4.080926 12 C 2.637576 2.992830 3.298679 3.305567 3.126608 13 H 3.814765 3.410767 2.827369 2.654200 4.630748 14 H 3.858974 3.987786 3.501462 2.716258 4.695926 15 H 2.715948 3.501183 3.987802 3.859369 3.004571 16 H 2.654490 2.827290 3.410527 3.814711 2.904404 6 7 8 9 10 6 H 0.000000 7 H 3.117330 0.000000 8 H 3.859629 2.377395 0.000000 9 H 3.834077 4.289904 2.469724 0.000000 10 H 2.178437 3.859633 3.117330 1.850976 0.000000 11 C 3.063222 4.089524 3.683007 3.126727 2.547302 12 C 2.547367 3.682810 4.089384 4.081083 3.063539 13 H 3.793780 4.026266 3.199023 2.904000 2.986071 14 H 3.317432 4.910863 4.258500 3.005131 2.350493 15 H 2.350537 4.258041 4.910774 4.696405 3.318068 16 H 2.986488 3.198817 4.025801 4.630590 3.794004 11 12 13 14 15 11 C 0.000000 12 C 1.329111 0.000000 13 H 1.098214 2.132358 0.000000 14 H 1.098230 2.133336 1.848640 0.000000 15 H 2.133339 1.098231 3.121470 2.516733 0.000000 16 H 2.132357 1.098214 2.513615 3.121467 1.848639 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): 4.0731521 3.1157473 2.0907786 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 138.3182394476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.832007392680E-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=1.88D-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 -0.002872990 0.000649603 0.000763868 2 6 -0.001472059 0.000026227 0.000293743 3 6 -0.001472351 -0.000024912 0.000293903 4 6 -0.002873267 -0.000647049 0.000763522 5 1 -0.000451601 0.000010614 0.000155369 6 1 -0.000091385 0.000099203 -0.000055705 7 1 -0.000175456 -0.000025399 0.000046261 8 1 -0.000175530 0.000025553 0.000046338 9 1 -0.000451630 -0.000010202 0.000155377 10 1 -0.000091371 -0.000099109 -0.000055835 11 6 0.004388925 0.000015556 -0.001064557 12 6 0.004388187 -0.000019490 -0.001064508 13 1 0.000277017 0.000004644 -0.000039819 14 1 0.000398358 0.000000761 -0.000099078 15 1 0.000398186 -0.000001088 -0.000099035 16 1 0.000276966 -0.000004912 -0.000039845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388925 RMS 0.001162533 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 = 0.006159186 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74074 # 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 -0.593168 1.495796 0.598278 2 6 0 -1.256780 0.724531 -0.269660 3 6 0 -1.257446 -0.723382 -0.269781 4 6 0 -0.594580 -1.495403 0.598054 5 1 0 -0.593088 2.590605 0.519380 6 1 0 -0.024864 1.092875 1.446965 7 1 0 -1.834994 1.188494 -1.088679 8 1 0 -1.836057 -1.186675 -1.088899 9 1 0 -0.595506 -2.590200 0.518971 10 1 0 -0.025938 -1.093151 1.446830 11 6 0 1.760600 -0.665111 -0.343861 12 6 0 1.761078 0.663652 -0.344135 13 1 0 1.384824 -1.257621 -1.188717 14 1 0 2.142871 -1.258965 0.497133 15 1 0 2.143783 1.257581 0.496609 16 1 0 1.385722 1.256082 -1.189234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337365 0.000000 3 C 2.473771 1.447914 0.000000 4 C 2.991199 2.473771 1.337365 0.000000 5 H 1.097649 2.131972 3.470830 4.086766 0.000000 6 H 1.097990 2.144782 2.786622 2.782878 1.851078 7 H 2.117166 1.104711 2.158571 3.403968 2.468623 8 H 3.403967 2.158570 1.104711 2.117165 4.289450 9 H 4.086765 3.470830 2.131971 1.097649 5.180806 10 H 2.782883 2.786625 2.144783 1.097990 3.840818 11 C 3.331271 3.322829 3.019517 2.668981 4.109102 12 C 2.668910 3.019390 3.322782 3.331421 3.162420 13 H 3.832377 3.428070 2.848060 2.677150 4.651729 14 H 3.883921 4.009969 3.526636 2.749496 4.722833 15 H 2.749179 3.526349 4.009978 3.884308 3.044328 16 H 2.677437 2.847978 3.427829 3.832318 2.935303 6 7 8 9 10 6 H 0.000000 7 H 3.116922 0.000000 8 H 3.861007 2.375169 0.000000 9 H 3.840813 4.289451 2.468622 0.000000 10 H 2.186026 3.861010 3.116922 1.851077 0.000000 11 C 3.079846 4.113259 3.709859 3.162543 2.565445 12 C 2.565514 3.709655 4.113121 4.109257 3.080152 13 H 3.802482 4.044839 3.223208 2.934906 2.993896 14 H 3.336526 4.932369 4.283993 3.044893 2.373426 15 H 2.373465 4.283524 4.932276 4.723306 3.337147 16 H 2.994317 3.222995 4.044378 4.651570 3.802698 11 12 13 14 15 11 C 0.000000 12 C 1.328764 0.000000 13 H 1.098206 2.132177 0.000000 14 H 1.098209 2.133062 1.848439 0.000000 15 H 2.133065 1.098210 3.121311 2.516546 0.000000 16 H 2.132175 1.098206 2.513703 3.121308 1.848439 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): 4.0653931 3.0608527 2.0643446 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 138.0160169566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.826178706040E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.002331832 0.000440367 0.000530858 2 6 -0.001511733 0.000012240 0.000299275 3 6 -0.001512029 -0.000010893 0.000299429 4 6 -0.002331991 -0.000438310 0.000530578 5 1 -0.000345294 0.000003759 0.000110981 6 1 -0.000078858 0.000071215 -0.000054973 7 1 -0.000176868 -0.000018268 0.000052106 8 1 -0.000176946 0.000018427 0.000052180 9 1 -0.000345320 -0.000003440 0.000110991 10 1 -0.000078834 -0.000071141 -0.000055091 11 6 0.003838164 0.000008039 -0.000827381 12 6 0.003837488 -0.000011461 -0.000827380 13 1 0.000248299 0.000004457 -0.000027887 14 1 0.000358834 0.000001226 -0.000082905 15 1 0.000358691 -0.000001513 -0.000082876 16 1 0.000248230 -0.000004702 -0.000027905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838164 RMS 0.001001662 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 = 0.005656022 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.99008 # 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 -0.604734 1.497640 0.600538 2 6 0 -1.265018 0.724658 -0.267973 3 6 0 -1.265686 -0.723502 -0.268093 4 6 0 -0.606147 -1.497238 0.600312 5 1 0 -0.612804 2.592675 0.525139 6 1 0 -0.028265 1.095848 1.444185 7 1 0 -1.846540 1.187617 -1.085344 8 1 0 -1.847608 -1.185788 -1.085560 9 1 0 -0.615226 -2.592252 0.524729 10 1 0 -0.029335 -1.096121 1.444046 11 6 0 1.780285 -0.664968 -0.347804 12 6 0 1.780760 0.663492 -0.348078 13 1 0 1.399434 -1.257661 -1.190251 14 1 0 2.164389 -1.258856 0.492313 15 1 0 2.165291 1.257455 0.491791 16 1 0 1.400328 1.256107 -1.190769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337081 0.000000 3 C 2.474843 1.448159 0.000000 4 C 2.994878 2.474843 1.337081 0.000000 5 H 1.097657 2.131642 3.471671 4.090609 0.000000 6 H 1.097950 2.144487 2.788035 2.787501 1.851168 7 H 2.116694 1.104806 2.158162 3.404182 2.467782 8 H 3.404181 2.158162 1.104806 2.116693 4.289041 9 H 4.090608 3.471671 2.131641 1.097658 5.184928 10 H 2.787505 2.788037 2.144487 1.097950 3.846042 11 C 3.356269 3.348328 3.047575 2.699380 4.135353 12 C 2.699307 3.047444 3.348279 3.356414 3.195841 13 H 3.849065 3.446663 2.870290 2.699235 4.670840 14 H 3.908712 4.034004 3.553904 2.782869 4.748491 15 H 2.782545 3.553608 4.034007 3.909089 3.082489 16 H 2.699518 2.870202 3.446420 3.849002 2.963690 6 7 8 9 10 6 H 0.000000 7 H 3.116578 0.000000 8 H 3.862057 2.373405 0.000000 9 H 3.846038 4.289042 2.467780 0.000000 10 H 2.191969 3.862060 3.116579 1.851167 0.000000 11 C 3.095570 4.138828 3.738602 3.195968 2.582894 12 C 2.582965 3.738391 4.138691 4.135506 3.095866 13 H 3.810195 4.065309 3.249524 2.963300 3.001166 14 H 3.355358 4.955984 4.311744 3.083059 2.396810 15 H 2.396844 4.311267 4.955889 4.748958 3.355963 16 H 3.001591 3.249301 4.064850 4.670681 3.810402 11 12 13 14 15 11 C 0.000000 12 C 1.328460 0.000000 13 H 1.098203 2.132016 0.000000 14 H 1.098196 2.132803 1.848291 0.000000 15 H 2.132805 1.098197 3.121155 2.516311 0.000000 16 H 2.132015 1.098203 2.513768 3.121152 1.848291 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): 4.0603180 3.0063152 2.0380135 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 137.7188081759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.821132170864E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.001903124 0.000292138 0.000346026 2 6 -0.001524515 0.000003885 0.000301837 3 6 -0.001524806 -0.000002532 0.000301986 4 6 -0.001903197 -0.000290469 0.000345791 5 1 -0.000266145 0.000000861 0.000078254 6 1 -0.000064547 0.000050580 -0.000058267 7 1 -0.000177960 -0.000013254 0.000058115 8 1 -0.000178038 0.000013416 0.000058187 9 1 -0.000266172 -0.000000613 0.000078265 10 1 -0.000064517 -0.000050525 -0.000058377 11 6 0.003389528 0.000002762 -0.000638633 12 6 0.003388919 -0.000005771 -0.000638674 13 1 0.000222546 0.000004253 -0.000017218 14 1 0.000324836 0.000001578 -0.000070039 15 1 0.000324718 -0.000001832 -0.000070022 16 1 0.000222473 -0.000004478 -0.000017232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389528 RMS 0.000876060 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 = 0.005185901 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23941 # 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 -0.615529 1.499014 0.602085 2 6 0 -1.274363 0.724760 -0.266033 3 6 0 -1.275033 -0.723596 -0.266153 4 6 0 -0.616942 -1.498602 0.601858 5 1 0 -0.630232 2.594188 0.529673 6 1 0 -0.031164 1.098086 1.440664 7 1 0 -1.859763 1.186945 -1.081174 8 1 0 -1.860837 -1.185104 -1.081386 9 1 0 -0.632657 -2.593750 0.529264 10 1 0 -0.032229 -1.098355 1.440519 11 6 0 1.800127 -0.664844 -0.351252 12 6 0 1.800598 0.663350 -0.351526 13 1 0 1.414297 -1.257695 -1.191320 14 1 0 2.186663 -1.258734 0.487738 15 1 0 2.187557 1.257315 0.487216 16 1 0 1.415187 1.256125 -1.191840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336848 0.000000 3 C 2.475637 1.448356 0.000000 4 C 2.997616 2.475637 1.336847 0.000000 5 H 1.097664 2.131388 3.472290 4.093448 0.000000 6 H 1.097925 2.144232 2.789078 2.790971 1.851245 7 H 2.116334 1.104881 2.157854 3.404315 2.467166 8 H 3.404315 2.157854 1.104881 2.116333 4.288701 9 H 4.093448 3.472290 2.131387 1.097664 5.187939 10 H 2.790974 2.789080 2.144233 1.097925 3.849951 11 C 3.380315 3.375019 3.076898 2.728698 4.159804 12 C 2.728622 3.076763 3.374969 3.380455 3.227008 13 H 3.864704 3.466291 2.893733 2.720194 4.688168 14 H 3.933260 4.059696 3.583025 2.816161 4.773015 15 H 2.815831 3.582722 4.059693 3.933629 3.119129 16 H 2.720472 2.893639 3.466046 3.864637 2.989608 6 7 8 9 10 6 H 0.000000 7 H 3.116301 0.000000 8 H 3.862822 2.372049 0.000000 9 H 3.849948 4.288701 2.467165 0.000000 10 H 2.196441 3.862824 3.116302 1.851245 0.000000 11 C 3.110066 4.166138 3.769141 3.227139 2.599212 12 C 2.599287 3.768923 4.166004 4.159955 3.110351 13 H 3.816595 4.087525 3.277782 2.989227 3.007391 14 H 3.373637 4.981606 4.341639 3.119705 2.420123 15 H 2.420153 4.341152 4.981508 4.773477 3.374228 16 H 3.007820 3.277549 4.087069 4.688006 3.816792 11 12 13 14 15 11 C 0.000000 12 C 1.328195 0.000000 13 H 1.098204 2.131876 0.000000 14 H 1.098189 2.132562 1.848185 0.000000 15 H 2.132564 1.098190 3.121008 2.516050 0.000000 16 H 2.131875 1.098204 2.513820 3.121005 1.848185 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): 4.0576976 2.9525928 2.0119104 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 137.4281709404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.816689107825E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=7.72D-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 -0.001568663 0.000191890 0.000200298 2 6 -0.001514773 0.000000110 0.000303713 3 6 -0.001515056 0.000001229 0.000303857 4 6 -0.001568676 -0.000190521 0.000200090 5 1 -0.000208604 -0.000000339 0.000054359 6 1 -0.000050402 0.000036592 -0.000064282 7 1 -0.000178058 -0.000010109 0.000064273 8 1 -0.000178132 0.000010273 0.000064345 9 1 -0.000208630 0.000000535 0.000054371 10 1 -0.000050369 -0.000036554 -0.000064385 11 6 0.003025081 -0.000001008 -0.000490292 12 6 0.003024546 -0.000001667 -0.000490367 13 1 0.000199655 0.000004146 -0.000007769 14 1 0.000296297 0.000001925 -0.000060218 15 1 0.000296200 -0.000002151 -0.000060209 16 1 0.000199583 -0.000004350 -0.000007783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025081 RMS 0.000778254 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 = 0.004919973 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.48876 # 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 -0.625550 1.500025 0.602925 2 6 0 -1.284669 0.724844 -0.263852 3 6 0 -1.285341 -0.723671 -0.263970 4 6 0 -0.626963 -1.499605 0.602696 5 1 0 -0.645683 2.595287 0.533095 6 1 0 -0.033328 1.099741 1.436266 7 1 0 -1.874602 1.186436 -1.076137 8 1 0 -1.875683 -1.184582 -1.076344 9 1 0 -0.648111 -2.594836 0.532686 10 1 0 -0.034387 -1.100008 1.436116 11 6 0 1.820010 -0.664737 -0.354203 12 6 0 1.820477 0.663226 -0.354478 13 1 0 1.429188 -1.257725 -1.191869 14 1 0 2.209562 -1.258607 0.483402 15 1 0 2.210448 1.257170 0.482880 16 1 0 1.430073 1.256140 -1.192390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476218 1.448515 0.000000 4 C 2.999630 2.476218 1.336655 0.000000 5 H 1.097670 2.131194 3.472745 4.095526 0.000000 6 H 1.097912 2.144016 2.789834 2.793535 1.851311 7 H 2.116062 1.104940 2.157626 3.404394 2.466725 8 H 3.404393 2.157626 1.104941 2.116062 4.288427 9 H 4.095526 3.472745 2.131193 1.097671 5.190124 10 H 2.793538 2.789835 2.144017 1.097912 3.852835 11 C 3.403389 3.402665 3.107220 2.756870 4.182666 12 C 2.756792 3.107080 3.402614 3.403525 3.256162 13 H 3.879229 3.486663 2.918027 2.739841 4.703859 14 H 3.957550 4.086823 3.613734 2.849243 4.796603 15 H 2.848908 3.613423 4.086815 3.957912 3.154451 16 H 2.740114 2.917925 3.486415 3.879157 3.013201 6 7 8 9 10 6 H 0.000000 7 H 3.116083 0.000000 8 H 3.863368 2.371018 0.000000 9 H 3.852832 4.288427 2.466724 0.000000 10 H 2.199749 3.863370 3.116084 1.851311 0.000000 11 C 3.123143 4.195019 3.801298 3.256298 2.614094 12 C 2.614173 3.801072 4.194888 4.182817 3.123418 13 H 3.821478 4.111246 3.307698 3.012828 3.012180 14 H 3.391211 5.009071 4.373501 3.155033 2.442975 15 H 2.443002 4.373005 5.008972 4.797061 3.391789 16 H 3.012613 3.307454 4.110792 4.703696 3.821664 11 12 13 14 15 11 C 0.000000 12 C 1.327963 0.000000 13 H 1.098207 2.131756 0.000000 14 H 1.098187 2.132339 1.848111 0.000000 15 H 2.132341 1.098187 3.120873 2.515778 0.000000 16 H 2.131754 1.098207 2.513865 3.120871 1.848111 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): 4.0572104 2.9000650 1.9861357 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 137.1451254410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.812712173453E-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=1.82D-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=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-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 -0.001309732 0.000126283 0.000085493 2 6 -0.001488566 -0.000000227 0.000305995 3 6 -0.001488835 0.000001535 0.000306132 4 6 -0.001309707 -0.000125141 0.000085305 5 1 -0.000167083 -0.000000869 0.000036793 6 1 -0.000037824 0.000027822 -0.000071657 7 1 -0.000176738 -0.000008444 0.000070418 8 1 -0.000176805 0.000008608 0.000070489 9 1 -0.000167106 0.000001028 0.000036803 10 1 -0.000037793 -0.000027798 -0.000071756 11 6 0.002728290 -0.000003827 -0.000374511 12 6 0.002727828 0.000001422 -0.000374616 13 1 0.000179387 0.000004200 0.000000642 14 1 0.000272721 0.000002331 -0.000053079 15 1 0.000272641 -0.000002536 -0.000053078 16 1 0.000179321 -0.000004387 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728290 RMS 0.000701583 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 = 0.005071849 at pt 17 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73813 # 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 -0.634836 1.500780 0.603087 2 6 0 -1.295774 0.724914 -0.261442 3 6 0 -1.296448 -0.723730 -0.261559 4 6 0 -0.636249 -1.500351 0.602857 5 1 0 -0.659486 2.596097 0.535521 6 1 0 -0.034630 1.100983 1.430928 7 1 0 -1.890921 1.186045 -1.070243 8 1 0 -1.892009 -1.184176 -1.070446 9 1 0 -0.661918 -2.595634 0.535113 10 1 0 -0.035684 -1.101248 1.430772 11 6 0 1.839839 -0.664645 -0.356678 12 6 0 1.840304 0.663116 -0.356954 13 1 0 1.443901 -1.257753 -1.191860 14 1 0 2.232994 -1.258481 0.479267 15 1 0 2.233873 1.257026 0.478745 16 1 0 1.444782 1.256152 -1.192384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336495 0.000000 3 C 2.476649 1.448644 0.000000 4 C 3.001132 2.476649 1.336495 0.000000 5 H 1.097676 2.131042 3.473084 4.097068 0.000000 6 H 1.097910 2.143835 2.790389 2.795458 1.851369 7 H 2.115855 1.104989 2.157454 3.404437 2.466406 8 H 3.404436 2.157454 1.104989 2.115855 4.288206 9 H 4.097068 3.473084 2.131042 1.097676 5.191732 10 H 2.795460 2.790391 2.143835 1.097910 3.854992 11 C 3.425527 3.431037 3.138286 2.783905 4.204175 12 C 2.783825 3.138140 3.430984 3.425659 3.283577 13 H 3.892620 3.507487 2.942814 2.758059 4.718076 14 H 3.981621 4.115181 3.645785 2.882071 4.819479 15 H 2.881731 3.645467 4.115168 3.981976 3.188708 16 H 2.758328 2.942705 3.507236 3.892543 3.034642 6 7 8 9 10 6 H 0.000000 7 H 3.115912 0.000000 8 H 3.863765 2.370222 0.000000 9 H 3.854990 4.288206 2.466405 0.000000 10 H 2.202231 3.863766 3.115913 1.851368 0.000000 11 C 3.134743 4.225257 3.834850 3.283717 2.627392 12 C 2.627475 3.834615 4.225130 4.204325 3.135007 13 H 3.824749 4.136179 3.338930 3.034277 3.015272 14 H 3.408056 5.038191 4.407129 3.189297 2.465154 15 H 2.465179 4.406623 5.038091 4.819935 3.408621 16 H 3.015709 3.338674 4.135728 4.717911 3.824926 11 12 13 14 15 11 C 0.000000 12 C 1.327761 0.000000 13 H 1.098214 2.131652 0.000000 14 H 1.098188 2.132136 1.848063 0.000000 15 H 2.132138 1.098188 3.120751 2.515507 0.000000 16 H 2.131651 1.098213 2.513905 3.120749 1.848063 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): 4.0585168 2.8489933 1.9607606 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 136.8701711219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.809099229982E-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=1.81D-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=7.54D-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 -0.001109102 0.000083772 -0.000005185 2 6 -0.001451680 0.000001780 0.000308736 3 6 -0.001451929 -0.000000512 0.000308863 4 6 -0.001109053 -0.000082802 -0.000005360 5 1 -0.000136901 -0.000001127 0.000023687 6 1 -0.000027480 0.000022688 -0.000079357 7 1 -0.000173944 -0.000007828 0.000076353 8 1 -0.000174002 0.000007991 0.000076424 9 1 -0.000136922 0.000001257 0.000023696 10 1 -0.000027453 -0.000022674 -0.000079452 11 6 0.002484670 -0.000006107 -0.000284163 12 6 0.002484280 0.000003922 -0.000284291 13 1 0.000161439 0.000004452 0.000008273 14 1 0.000253381 0.000002847 -0.000048238 15 1 0.000253316 -0.000003035 -0.000048243 16 1 0.000161380 -0.000004621 0.000008257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484670 RMS 0.000640613 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 = 0.005721396 at pt 17 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98751 # 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 -0.643448 1.501364 0.602618 2 6 0 -1.307525 0.724972 -0.258819 3 6 0 -1.308201 -0.723778 -0.258935 4 6 0 -0.644861 -1.500927 0.602386 5 1 0 -0.671936 2.596715 0.537062 6 1 0 -0.035035 1.101952 1.424640 7 1 0 -1.908546 1.185734 -1.063532 8 1 0 -1.909642 -1.183850 -1.063730 9 1 0 -0.674371 -2.596241 0.536653 10 1 0 -0.036082 -1.102217 1.424478 11 6 0 1.859551 -0.664565 -0.358711 12 6 0 1.860013 0.663018 -0.358987 13 1 0 1.458258 -1.257778 -1.191269 14 1 0 2.256912 -1.258359 0.475279 15 1 0 2.257784 1.256886 0.474755 16 1 0 1.459134 1.256162 -1.191795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476979 1.448750 0.000000 4 C 3.002291 2.476979 1.336359 0.000000 5 H 1.097681 2.130920 3.473344 4.098252 0.000000 6 H 1.097915 2.143684 2.790819 2.796958 1.851419 7 H 2.115692 1.105030 2.157319 3.404458 2.466166 8 H 3.404458 2.157319 1.105030 2.115692 4.288020 9 H 4.098252 3.473343 2.130920 1.097681 5.192956 10 H 2.796959 2.790820 2.143684 1.097915 3.856672 11 C 3.446797 3.459937 3.169877 2.809856 4.224545 12 C 2.809773 3.169727 3.459884 3.446925 3.309509 13 H 3.904877 3.528501 2.967777 2.774785 4.730959 14 H 4.005543 4.144600 3.678978 2.914666 4.841855 15 H 2.914321 3.678654 4.144584 4.005892 3.222155 16 H 2.775048 2.967661 3.528248 3.904795 3.054093 6 7 8 9 10 6 H 0.000000 7 H 3.115777 0.000000 8 H 3.864069 2.369584 0.000000 9 H 3.856670 4.288020 2.466165 0.000000 10 H 2.204170 3.864070 3.115777 1.851419 0.000000 11 C 3.144897 4.256635 3.869564 3.309654 2.639078 12 C 2.639165 3.869322 4.256510 4.224694 3.145152 13 H 3.826386 4.162023 3.371125 3.053736 3.016519 14 H 3.424233 5.068784 4.442327 3.222749 2.486600 15 H 2.486624 4.441812 5.068684 4.842308 3.424786 16 H 3.016960 3.370858 4.161575 4.730791 3.826553 11 12 13 14 15 11 C 0.000000 12 C 1.327583 0.000000 13 H 1.098222 2.131563 0.000000 14 H 1.098192 2.131952 1.848035 0.000000 15 H 2.131954 1.098192 3.120643 2.515245 0.000000 16 H 2.131561 1.098222 2.513940 3.120641 1.848034 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): 4.0613161 2.7995249 1.9358319 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 136.6034408404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.805775701114E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000952336 0.000055650 -0.000077167 2 6 -0.001408623 0.000005216 0.000311517 3 6 -0.001408848 -0.000003994 0.000311634 4 6 -0.000952268 -0.000054812 -0.000077333 5 1 -0.000114556 -0.000001272 0.000013763 6 1 -0.000019453 0.000019863 -0.000086753 7 1 -0.000169876 -0.000007880 0.000081919 8 1 -0.000169925 0.000008039 0.000081989 9 1 -0.000114573 0.000001382 0.000013770 10 1 -0.000019431 -0.000019856 -0.000086845 11 6 0.002282183 -0.000008151 -0.000213208 12 6 0.002281862 0.000006146 -0.000213353 13 1 0.000145477 0.000004922 0.000015405 14 1 0.000237497 0.000003511 -0.000045358 15 1 0.000237444 -0.000003687 -0.000045367 16 1 0.000145426 -0.000005076 0.000015387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282183 RMS 0.000591180 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 = 0.006727088 at pt 17 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.23691 # 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 -0.651453 1.501837 0.601569 2 6 0 -1.319794 0.725021 -0.255999 3 6 0 -1.320471 -0.723816 -0.256114 4 6 0 -0.652864 -1.501393 0.601335 5 1 0 -0.683274 2.597207 0.537819 6 1 0 -0.034566 1.102753 1.417427 7 1 0 -1.927296 1.185476 -1.056057 8 1 0 -1.928399 -1.183575 -1.056250 9 1 0 -0.685711 -2.596724 0.537411 10 1 0 -0.035608 -1.103018 1.417260 11 6 0 1.879102 -0.664495 -0.360338 12 6 0 1.879561 0.662932 -0.360616 13 1 0 1.472106 -1.257801 -1.190073 14 1 0 2.281302 -1.258244 0.471369 15 1 0 2.282168 1.256753 0.470843 16 1 0 1.472978 1.256170 -1.190601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 1.448837 0.000000 4 C 3.003230 2.477244 1.336243 0.000000 5 H 1.097685 2.130818 3.473550 4.099206 0.000000 6 H 1.097925 2.143559 2.791173 2.798191 1.851466 7 H 2.115558 1.105066 2.157206 3.404466 2.465972 8 H 3.404466 2.157206 1.105066 2.115558 4.287856 9 H 4.099206 3.473549 2.130818 1.097686 5.193931 10 H 2.798192 2.791174 2.143559 1.097926 3.858050 11 C 3.467271 3.489209 3.201820 2.834796 4.243956 12 C 2.834712 3.201667 3.489154 3.467396 3.334176 13 H 3.916003 3.549476 2.992642 2.789978 4.742611 14 H 4.029398 4.174960 3.713168 2.947091 4.863911 15 H 2.946741 3.712838 4.174941 4.029741 3.255019 16 H 2.790238 2.992519 3.549220 3.915915 3.071683 6 7 8 9 10 6 H 0.000000 7 H 3.115668 0.000000 8 H 3.864320 2.369051 0.000000 9 H 3.858049 4.287855 2.465972 0.000000 10 H 2.205771 3.864321 3.115669 1.851466 0.000000 11 C 3.153687 4.288949 3.905227 3.334326 2.649202 12 C 2.649295 3.904978 4.288829 4.244105 3.153933 13 H 3.826399 4.188495 3.403946 3.071333 3.015848 14 H 3.439851 5.100695 4.478925 3.255618 2.507364 15 H 2.507388 4.478403 5.100597 4.864362 3.440393 16 H 3.016295 3.403669 4.188050 4.742441 3.826556 11 12 13 14 15 11 C 0.000000 12 C 1.327427 0.000000 13 H 1.098233 2.131486 0.000000 14 H 1.098199 2.131786 1.848023 0.000000 15 H 2.131788 1.098199 3.120548 2.514997 0.000000 16 H 2.131485 1.098233 2.513970 3.120546 1.848022 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): 4.0653721 2.7517193 1.9113799 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 136.3448681310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.802687437727E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 -0.000828119 0.000036066 -0.000134749 2 6 -0.001362467 0.000009425 0.000313917 3 6 -0.001362671 -0.000008251 0.000314025 4 6 -0.000828033 -0.000035329 -0.000134909 5 1 -0.000097595 -0.000001389 0.000006149 6 1 -0.000013506 0.000018387 -0.000093549 7 1 -0.000164826 -0.000008315 0.000087018 8 1 -0.000164865 0.000008469 0.000087087 9 1 -0.000097608 0.000001483 0.000006155 10 1 -0.000013490 -0.000018384 -0.000093638 11 6 0.002111235 -0.000010197 -0.000156805 12 6 0.002110980 0.000008342 -0.000156965 13 1 0.000131178 0.000005634 0.000022330 14 1 0.000224347 0.000004368 -0.000044181 15 1 0.000224305 -0.000004536 -0.000044194 16 1 0.000131135 -0.000005773 0.000022310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111235 RMS 0.000550211 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 = 0.008055229 at pt 17 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.48632 # 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 -0.658913 1.502237 0.599991 2 6 0 -1.332472 0.725062 -0.253000 3 6 0 -1.333152 -0.723847 -0.253114 4 6 0 -0.660324 -1.501788 0.599756 5 1 0 -0.693685 2.597617 0.537886 6 1 0 -0.033282 1.103447 1.409328 7 1 0 -1.947001 1.185252 -1.047871 8 1 0 -1.948110 -1.183335 -1.048059 9 1 0 -0.696125 -2.597125 0.537478 10 1 0 -0.034318 -1.103713 1.409155 11 6 0 1.898466 -0.664435 -0.361597 12 6 0 1.898922 0.662855 -0.361876 13 1 0 1.485312 -1.257820 -1.188243 14 1 0 2.306181 -1.258139 0.467464 15 1 0 2.307043 1.256628 0.466935 16 1 0 1.486180 1.256174 -1.188774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 1.448909 0.000000 4 C 3.004026 2.477466 1.336142 0.000000 5 H 1.097690 2.130730 3.473719 4.100008 0.000000 6 H 1.097941 2.143456 2.791483 2.799257 1.851509 7 H 2.115443 1.105098 2.157107 3.404467 2.465807 8 H 3.404467 2.157107 1.105098 2.115443 4.287704 9 H 4.100008 3.473719 2.130730 1.097690 5.194742 10 H 2.799258 2.791484 2.143456 1.097941 3.859238 11 C 3.487019 3.518729 3.233984 2.858804 4.262546 12 C 2.858718 3.233827 3.518675 3.487141 3.357751 13 H 3.925990 3.570211 3.017173 2.803607 4.753099 14 H 4.053273 4.206180 3.748259 2.979432 4.885797 15 H 2.979080 3.747925 4.206158 4.053611 3.287500 16 H 2.803863 3.017044 3.569954 3.925897 3.087497 6 7 8 9 10 6 H 0.000000 7 H 3.115580 0.000000 8 H 3.864543 2.368587 0.000000 9 H 3.859238 4.287703 2.465806 0.000000 10 H 2.207161 3.864544 3.115581 1.851509 0.000000 11 C 3.161207 4.322028 3.941654 3.357905 2.657852 12 C 2.657950 3.941398 4.321912 4.262695 3.161444 13 H 3.824798 4.215338 3.437090 3.087154 3.013221 14 H 3.455037 5.133805 4.516791 3.288104 2.527561 15 H 2.527585 4.516262 5.133708 4.886246 3.455569 16 H 3.013672 3.436803 4.214896 4.752927 3.824947 11 12 13 14 15 11 C 0.000000 12 C 1.327290 0.000000 13 H 1.098247 2.131419 0.000000 14 H 1.098207 2.131638 1.848024 0.000000 15 H 2.131639 1.098207 3.120466 2.514767 0.000000 16 H 2.131418 1.098247 2.513994 3.120464 1.848024 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): 4.0705146 2.7055792 1.8874236 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 136.0943113790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.799794945429E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.000727965 0.000021415 -0.000181323 2 6 -0.001315115 0.000013980 0.000315696 3 6 -0.001315296 -0.000012855 0.000315795 4 6 -0.000727860 -0.000020757 -0.000181480 5 1 -0.000084360 -0.000001520 0.000000233 6 1 -0.000009290 0.000017657 -0.000099664 7 1 -0.000159071 -0.000008950 0.000091623 8 1 -0.000159100 0.000009098 0.000091690 9 1 -0.000084369 0.000001601 0.000000238 10 1 -0.000009278 -0.000017656 -0.000099749 11 6 0.001964411 -0.000012443 -0.000111221 12 6 0.001964219 0.000010715 -0.000111390 13 1 0.000118256 0.000006626 0.000029342 14 1 0.000213315 0.000005470 -0.000044548 15 1 0.000213283 -0.000005633 -0.000044563 16 1 0.000118221 -0.000006750 0.000029321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964411 RMS 0.000515491 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 = 0.009672583 at pt 17 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.73574 # 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 -0.665884 1.502589 0.597927 2 6 0 -1.345476 0.725098 -0.249836 3 6 0 -1.346157 -0.723871 -0.249949 4 6 0 -0.667294 -1.502133 0.597691 5 1 0 -0.703312 2.597970 0.537343 6 1 0 -0.031246 1.104072 1.400383 7 1 0 -1.967512 1.185054 -1.039025 8 1 0 -1.968627 -1.183118 -1.039208 9 1 0 -0.705753 -2.597469 0.536935 10 1 0 -0.032277 -1.104339 1.400205 11 6 0 1.917624 -0.664383 -0.362518 12 6 0 1.918079 0.662785 -0.362798 13 1 0 1.497751 -1.257835 -1.185744 14 1 0 2.331590 -1.258043 0.463484 15 1 0 2.332448 1.256513 0.462953 16 1 0 1.498616 1.256176 -1.186278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336054 0.000000 3 C 2.477658 1.448970 0.000000 4 C 3.004722 2.477658 1.336053 0.000000 5 H 1.097694 2.130651 3.473861 4.100706 0.000000 6 H 1.097959 2.143372 2.791767 2.800210 1.851551 7 H 2.115343 1.105127 2.157016 3.404464 2.465658 8 H 3.404464 2.157016 1.105127 2.115343 4.287560 9 H 4.100706 3.473861 2.130651 1.097694 5.195440 10 H 2.800211 2.791768 2.143372 1.097960 3.860300 11 C 3.506099 3.548404 3.266263 2.881949 4.280420 12 C 2.881862 3.266103 3.548350 3.506218 3.380367 13 H 3.934811 3.590527 3.041158 2.815624 4.762451 14 H 4.077256 4.238217 3.784197 3.011793 4.907639 15 H 3.011439 3.783860 4.238194 4.077590 3.319771 16 H 2.815878 3.041023 3.590269 3.934715 3.101575 6 7 8 9 10 6 H 0.000000 7 H 3.115508 0.000000 8 H 3.864750 2.368173 0.000000 9 H 3.860299 4.287560 2.465658 0.000000 10 H 2.208412 3.864750 3.115508 1.851551 0.000000 11 C 3.167546 4.355727 3.978686 3.380524 2.665120 12 C 2.665222 3.978424 4.355614 4.280569 3.167775 13 H 3.821582 4.242320 3.470278 3.101237 3.008600 14 H 3.469923 5.168029 4.555827 3.320377 2.547339 15 H 2.547364 4.555293 5.167933 4.908087 3.470445 16 H 3.009058 3.469983 4.241881 4.762277 3.821722 11 12 13 14 15 11 C 0.000000 12 C 1.327168 0.000000 13 H 1.098263 2.131361 0.000000 14 H 1.098216 2.131506 1.848037 0.000000 15 H 2.131507 1.098216 3.120396 2.514557 0.000000 16 H 2.131360 1.098263 2.514011 3.120394 1.848037 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): 4.0766281 2.6610768 1.8639753 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 135.8516303213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.797069046718E-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=1.79D-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 -0.000645656 0.000009632 -0.000219561 2 6 -0.001267663 0.000018639 0.000316801 3 6 -0.001267817 -0.000017562 0.000316891 4 6 -0.000645535 -0.000009035 -0.000219714 5 1 -0.000073747 -0.000001682 -0.000004429 6 1 -0.000006457 0.000017327 -0.000105131 7 1 -0.000152832 -0.000009678 0.000095760 8 1 -0.000152852 0.000009819 0.000095825 9 1 -0.000073751 0.000001754 -0.000004426 10 1 -0.000006451 -0.000017327 -0.000105212 11 6 0.001836093 -0.000015079 -0.000073639 12 6 0.001835961 0.000013460 -0.000073813 13 1 0.000106489 0.000007953 0.000036745 14 1 0.000203889 0.000006885 -0.000046402 15 1 0.000203865 -0.000007045 -0.000046419 16 1 0.000106462 -0.000008062 0.000036724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836093 RMS 0.000485440 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 = 0.011573147 at pt 17 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98517 # 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 -0.672413 1.502903 0.595415 2 6 0 -1.358736 0.725130 -0.246522 3 6 0 -1.359418 -0.723891 -0.246635 4 6 0 -0.673822 -1.502442 0.595176 5 1 0 -0.712258 2.598282 0.536254 6 1 0 -0.028525 1.104646 1.390628 7 1 0 -1.988702 1.184874 -1.029557 8 1 0 -1.989823 -1.182921 -1.029736 9 1 0 -0.714700 -2.597773 0.535846 10 1 0 -0.029551 -1.104915 1.390444 11 6 0 1.936563 -0.664337 -0.363125 12 6 0 1.937017 0.662723 -0.363407 13 1 0 1.509299 -1.257846 -1.182524 14 1 0 2.357585 -1.257958 0.459347 15 1 0 2.358441 1.256408 0.458813 16 1 0 1.510162 1.256174 -1.183062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477829 1.449021 0.000000 4 C 3.005345 2.477829 1.335975 0.000000 5 H 1.097698 2.130580 3.473984 4.101327 0.000000 6 H 1.097982 2.143304 2.792034 2.801081 1.851592 7 H 2.115253 1.105154 2.156931 3.404458 2.465521 8 H 3.404458 2.156931 1.105155 2.115253 4.287422 9 H 4.101327 3.473984 2.130580 1.097698 5.196055 10 H 2.801082 2.792035 2.143305 1.097982 3.861269 11 C 3.524555 3.578158 3.298577 2.904285 4.297652 12 C 2.904198 3.298415 3.578103 3.524670 3.402121 13 H 3.942420 3.610252 3.064398 2.825962 4.770664 14 H 4.101434 4.271057 3.820962 3.044282 4.929547 15 H 3.043927 3.820622 4.271032 4.101763 3.351986 16 H 2.826214 3.064260 3.609992 3.942319 3.113912 6 7 8 9 10 6 H 0.000000 7 H 3.115449 0.000000 8 H 3.864947 2.367795 0.000000 9 H 3.861268 4.287422 2.465521 0.000000 10 H 2.209561 3.864947 3.115450 1.851592 0.000000 11 C 3.172779 4.389923 4.016193 3.402281 2.671089 12 C 2.671196 4.015926 4.389814 4.297801 3.173000 13 H 3.816724 4.269226 3.503257 3.113578 3.001935 14 H 3.484639 5.203314 4.595972 3.352594 2.566862 15 H 2.566889 4.595434 5.203220 4.929993 3.485152 16 H 3.002399 3.502955 4.268792 4.770488 3.816856 11 12 13 14 15 11 C 0.000000 12 C 1.327061 0.000000 13 H 1.098282 2.131310 0.000000 14 H 1.098228 2.131389 1.848061 0.000000 15 H 2.131390 1.098228 3.120337 2.514366 0.000000 16 H 2.131309 1.098282 2.514021 3.120335 1.848061 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): 4.0836391 2.6181723 1.8410434 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 135.6167300947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.794487735218E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000576706 -0.000000421 -0.000251545 2 6 -0.001220701 0.000023277 0.000317298 3 6 -0.001220828 -0.000022247 0.000317378 4 6 -0.000576567 0.000000969 -0.000251695 5 1 -0.000065015 -0.000001876 -0.000008170 6 1 -0.000004711 0.000017213 -0.000110037 7 1 -0.000146269 -0.000010444 0.000099489 8 1 -0.000146280 0.000010577 0.000099550 9 1 -0.000065014 0.000001940 -0.000008169 10 1 -0.000004709 -0.000017212 -0.000110113 11 6 0.001722087 -0.000018308 -0.000041962 12 6 0.001722016 0.000016786 -0.000042139 13 1 0.000095726 0.000009697 0.000044864 14 1 0.000195642 0.000008701 -0.000049786 15 1 0.000195625 -0.000008861 -0.000049805 16 1 0.000095705 -0.000009791 0.000044841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722087 RMS 0.000458943 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 = 0.013791651 at pt 17 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.23460 # 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 -0.678535 1.503188 0.592480 2 6 0 -1.372196 0.725157 -0.243069 3 6 0 -1.372880 -0.723907 -0.243181 4 6 0 -0.679943 -1.502721 0.592240 5 1 0 -0.720601 2.598559 0.534670 6 1 0 -0.025177 1.105178 1.380090 7 1 0 -2.010465 1.184710 -1.019501 8 1 0 -2.011591 -1.182738 -1.019676 9 1 0 -0.723043 -2.598043 0.534261 10 1 0 -0.026197 -1.105449 1.379901 11 6 0 1.955271 -0.664298 -0.363436 12 6 0 1.955724 0.662668 -0.363720 13 1 0 1.519825 -1.257853 -1.178515 14 1 0 2.384239 -1.257883 0.454962 15 1 0 2.385094 1.256312 0.454425 16 1 0 1.520687 1.256169 -1.179056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 1.449065 0.000000 4 C 3.005910 2.477983 1.335905 0.000000 5 H 1.097702 2.130514 3.474090 4.101886 0.000000 6 H 1.098006 2.143251 2.792287 2.801886 1.851631 7 H 2.115172 1.105180 2.156852 3.404451 2.465394 8 H 3.404451 2.156852 1.105180 2.115172 4.287290 9 H 4.101886 3.474090 2.130514 1.097702 5.196603 10 H 2.801886 2.792288 2.143251 1.098007 3.862162 11 C 3.542415 3.607923 3.330856 2.925854 4.314293 12 C 2.925767 3.330692 3.607869 3.542528 3.423082 13 H 3.948742 3.629212 3.086696 2.834522 4.777701 14 H 4.125896 4.304708 3.858559 3.077012 4.951620 15 H 3.076659 3.858219 4.304682 4.126222 3.384288 16 H 2.834773 3.086555 3.628952 3.948637 3.124458 6 7 8 9 10 6 H 0.000000 7 H 3.115403 0.000000 8 H 3.865137 2.367449 0.000000 9 H 3.862161 4.287290 2.465393 0.000000 10 H 2.210628 3.865137 3.115403 1.851631 0.000000 11 C 3.176964 4.424513 4.054063 3.423243 2.675827 12 C 2.675940 4.053792 4.424408 4.314440 3.177178 13 H 3.810171 4.295853 3.535785 3.124127 2.993143 14 H 3.499315 5.239631 4.637190 3.384896 2.586301 15 H 2.586330 4.636650 5.239540 4.952064 3.499821 16 H 2.993614 3.535477 4.295423 4.777523 3.810296 11 12 13 14 15 11 C 0.000000 12 C 1.326966 0.000000 13 H 1.098305 2.131266 0.000000 14 H 1.098241 2.131287 1.848096 0.000000 15 H 2.131288 1.098241 3.120289 2.514196 0.000000 16 H 2.131265 1.098304 2.514022 3.120288 1.848096 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): 4.0915049 2.5768254 1.8186351 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 135.3895872893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.792033925964E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=8.96D-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 -0.000517887 -0.000009359 -0.000278881 2 6 -0.001174543 0.000027846 0.000317308 3 6 -0.001174643 -0.000026861 0.000317376 4 6 -0.000517731 0.000009866 -0.000279026 5 1 -0.000057664 -0.000002095 -0.000011237 6 1 -0.000003820 0.000017222 -0.000114477 7 1 -0.000139491 -0.000011222 0.000102876 8 1 -0.000139493 0.000011346 0.000102932 9 1 -0.000057658 0.000002152 -0.000011237 10 1 -0.000003822 -0.000017218 -0.000114546 11 6 0.001619297 -0.000022367 -0.000014643 12 6 0.001619281 0.000020930 -0.000014818 13 1 0.000085900 0.000011973 0.000054056 14 1 0.000188199 0.000011035 -0.000054847 15 1 0.000188189 -0.000011196 -0.000054868 16 1 0.000085885 -0.000012052 0.000054033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619297 RMS 0.000435220 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 = 0.016410638 at pt 17 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.48404 # 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 -0.684277 1.503448 0.589143 2 6 0 -1.385809 0.725182 -0.239488 3 6 0 -1.386493 -0.723920 -0.239599 4 6 0 -0.685683 -1.502975 0.588901 5 1 0 -0.728397 2.598809 0.532627 6 1 0 -0.021249 1.105673 1.368789 7 1 0 -2.032709 1.184560 -1.008882 8 1 0 -2.033839 -1.182569 -1.009053 9 1 0 -0.730840 -2.598286 0.532218 10 1 0 -0.022265 -1.105946 1.368596 11 6 0 1.973731 -0.664264 -0.363463 12 6 0 1.974184 0.662618 -0.363749 13 1 0 1.529189 -1.257854 -1.173627 14 1 0 2.411639 -1.257820 0.450229 15 1 0 2.412493 1.256226 0.449688 16 1 0 1.530051 1.256160 -1.174172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 1.449102 0.000000 4 C 3.006423 2.478122 1.335842 0.000000 5 H 1.097706 2.130453 3.474184 4.102392 0.000000 6 H 1.098034 2.143211 2.792528 2.802631 1.851670 7 H 2.115099 1.105204 2.156777 3.404443 2.465274 8 H 3.404443 2.156777 1.105204 2.115099 4.287164 9 H 4.102392 3.474184 2.130453 1.097706 5.197095 10 H 2.802631 2.792529 2.143211 1.098034 3.862988 11 C 3.559697 3.637642 3.363036 2.946679 4.330372 12 C 2.946593 3.362872 3.637588 3.559807 3.443294 13 H 3.953679 3.647226 3.107844 2.841170 4.783498 14 H 4.150734 4.339195 3.897014 3.110102 4.973953 15 H 3.109751 3.896675 4.339170 4.151056 3.416812 16 H 2.841422 3.107702 3.646968 3.953571 3.133123 6 7 8 9 10 6 H 0.000000 7 H 3.115367 0.000000 8 H 3.865320 2.367130 0.000000 9 H 3.862988 4.287164 2.465274 0.000000 10 H 2.211619 3.865321 3.115368 1.851670 0.000000 11 C 3.180145 4.459403 4.092193 3.443455 2.679386 12 C 2.679504 4.091920 4.459302 4.330519 3.180353 13 H 3.801841 4.321995 3.567621 3.132793 2.982110 14 H 3.514085 5.276974 4.679470 3.417417 2.605830 15 H 2.605862 4.678930 5.276885 4.974396 3.514583 16 H 2.982588 3.567310 4.321570 4.783319 3.801959 11 12 13 14 15 11 C 0.000000 12 C 1.326882 0.000000 13 H 1.098331 2.131228 0.000000 14 H 1.098256 2.131199 1.848142 0.000000 15 H 2.131199 1.098256 3.120253 2.514046 0.000000 16 H 2.131227 1.098331 2.514014 3.120252 1.848141 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): 4.1002049 2.5370023 1.7967580 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 135.1702649057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.789693848942E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000466897 -0.000017521 -0.000302783 2 6 -0.001129348 0.000032331 0.000316956 3 6 -0.001129421 -0.000031391 0.000317013 4 6 -0.000466723 0.000017994 -0.000302923 5 1 -0.000051353 -0.000002330 -0.000013813 6 1 -0.000003602 0.000017306 -0.000118534 7 1 -0.000132576 -0.000012002 0.000105983 8 1 -0.000132569 0.000012117 0.000106032 9 1 -0.000051342 0.000002381 -0.000013815 10 1 -0.000003608 -0.000017298 -0.000118595 11 6 0.001525463 -0.000027544 0.000009454 12 6 0.001525502 0.000026184 0.000009281 13 1 0.000077044 0.000014934 0.000064730 14 1 0.000181200 0.000014040 -0.000061835 15 1 0.000181194 -0.000014204 -0.000061858 16 1 0.000077035 -0.000014996 0.000064706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525502 RMS 0.000413734 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 = 0.019568065 at pt 17 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.73347 # 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 -0.689658 1.503684 0.585417 2 6 0 -1.399531 0.725204 -0.235785 3 6 0 -1.400216 -0.723930 -0.235895 4 6 0 -0.691062 -1.503206 0.585174 5 1 0 -0.735688 2.599034 0.530153 6 1 0 -0.016786 1.106132 1.356741 7 1 0 -2.055351 1.184423 -0.997719 8 1 0 -2.056484 -1.182413 -0.997887 9 1 0 -0.738129 -2.598504 0.529743 10 1 0 -0.017797 -1.106408 1.356543 11 6 0 1.991924 -0.664235 -0.363213 12 6 0 1.992377 0.662572 -0.363501 13 1 0 1.537233 -1.257850 -1.167751 14 1 0 2.439879 -1.257767 0.445034 15 1 0 2.440735 1.256149 0.444489 16 1 0 1.538096 1.256147 -1.168299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 C 2.478248 1.449135 0.000000 4 C 3.006890 2.478248 1.335786 0.000000 5 H 1.097709 2.130396 3.474265 4.102852 0.000000 6 H 1.098064 2.143182 2.792758 2.803321 1.851708 7 H 2.115033 1.105226 2.156708 3.404435 2.465163 8 H 3.404435 2.156708 1.105226 2.115033 4.287044 9 H 4.102852 3.474265 2.130396 1.097709 5.197538 10 H 2.803321 2.792759 2.143182 1.098064 3.863753 11 C 3.576403 3.667253 3.395053 2.966770 4.345906 12 C 2.966687 3.394890 3.667201 3.576511 3.462780 13 H 3.957109 3.664103 3.127624 2.845742 4.787964 14 H 4.176041 4.374558 3.936366 3.143672 4.996637 15 H 3.143325 3.936028 4.374533 4.176360 3.449687 16 H 2.845995 3.127481 3.663845 3.956999 3.139774 6 7 8 9 10 6 H 0.000000 7 H 3.115342 0.000000 8 H 3.865498 2.366836 0.000000 9 H 3.863753 4.287044 2.465163 0.000000 10 H 2.212540 3.865499 3.115343 1.851709 0.000000 11 C 3.182351 4.494505 4.130488 3.462940 2.681801 12 C 2.681924 4.130214 4.494407 4.346052 3.182554 13 H 3.791628 4.347444 3.598520 3.139444 2.968689 14 H 3.529084 5.315347 4.722815 3.450288 2.625630 15 H 2.625665 4.722276 5.315262 4.997078 3.529575 16 H 2.969174 3.598209 4.347024 4.787784 3.791741 11 12 13 14 15 11 C 0.000000 12 C 1.326808 0.000000 13 H 1.098364 2.131196 0.000000 14 H 1.098274 2.131124 1.848200 0.000000 15 H 2.131125 1.098274 3.120228 2.513916 0.000000 16 H 2.131195 1.098363 2.513997 3.120227 1.848200 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): 4.1097342 2.4986786 1.7754220 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 134.9589189726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.787455897595E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 -0.000422106 -0.000025094 -0.000324142 2 6 -0.001085210 0.000036730 0.000316348 3 6 -0.001085253 -0.000035834 0.000316391 4 6 -0.000421918 0.000025538 -0.000324275 5 1 -0.000045842 -0.000002573 -0.000016034 6 1 -0.000003927 0.000017436 -0.000122256 7 1 -0.000125577 -0.000012779 0.000108851 8 1 -0.000125565 0.000012884 0.000108894 9 1 -0.000045826 0.000002619 -0.000016038 10 1 -0.000003934 -0.000017423 -0.000122310 11 6 0.001438963 -0.000034192 0.000031141 12 6 0.001439056 0.000032903 0.000030975 13 1 0.000069304 0.000018775 0.000077349 14 1 0.000174271 0.000017909 -0.000071099 15 1 0.000174268 -0.000018080 -0.000071122 16 1 0.000069297 -0.000018820 0.000077326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439056 RMS 0.000394130 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 = 0.023465094 at pt 17 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.98290 # 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 -0.694691 1.503899 0.581312 2 6 0 -1.413320 0.725224 -0.231970 3 6 0 -1.414005 -0.723939 -0.232080 4 6 0 -0.696094 -1.503415 0.581067 5 1 0 -0.742500 2.599237 0.527266 6 1 0 -0.011827 1.106557 1.343960 7 1 0 -2.078312 1.184297 -0.986031 8 1 0 -2.079447 -1.182268 -0.986196 9 1 0 -0.744939 -2.598700 0.526855 10 1 0 -0.012835 -1.106836 1.343758 11 6 0 2.009827 -0.664211 -0.362688 12 6 0 2.010281 0.662532 -0.362979 13 1 0 1.543792 -1.257840 -1.160751 14 1 0 2.469062 -1.257725 0.439244 15 1 0 2.469920 1.256082 0.438696 16 1 0 1.544657 1.256129 -1.161304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 1.449163 0.000000 4 C 3.007314 2.478362 1.335735 0.000000 5 H 1.097713 2.130343 3.474338 4.103268 0.000000 6 H 1.098096 2.143164 2.792977 2.803959 1.851746 7 H 2.114974 1.105247 2.156643 3.404427 2.465059 8 H 3.404427 2.156643 1.105247 2.114975 4.286931 9 H 4.103268 3.474337 2.130343 1.097713 5.197938 10 H 2.803959 2.792977 2.143164 1.098097 3.864460 11 C 3.592527 3.696695 3.426843 2.986125 4.360896 12 C 2.986044 3.426680 3.696643 3.592633 3.481547 13 H 3.958887 3.679632 3.145798 2.848039 4.790989 14 H 4.201914 4.410840 3.976659 3.177844 5.019764 15 H 3.177502 3.976325 4.410816 4.202230 3.483038 16 H 2.848294 3.145656 3.679376 3.958776 3.144248 6 7 8 9 10 6 H 0.000000 7 H 3.115327 0.000000 8 H 3.865670 2.366565 0.000000 9 H 3.864459 4.286931 2.465059 0.000000 10 H 2.213394 3.865670 3.115328 1.851747 0.000000 11 C 3.183607 4.529726 4.168850 3.481705 2.683102 12 C 2.683229 4.168576 4.529632 4.361040 3.183804 13 H 3.779405 4.371979 3.628229 3.143916 2.952703 14 H 3.544454 5.354764 4.767234 3.483632 2.645888 15 H 2.645927 4.766699 5.354682 5.020203 3.544939 16 H 2.953195 3.627918 4.371565 4.790808 3.779513 11 12 13 14 15 11 C 0.000000 12 C 1.326743 0.000000 13 H 1.098402 2.131168 0.000000 14 H 1.098295 2.131062 1.848273 0.000000 15 H 2.131063 1.098295 3.120216 2.513807 0.000000 16 H 2.131168 1.098402 2.513969 3.120215 1.848272 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): 4.1200982 2.4618403 1.7546400 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 134.7557951805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.785309795238E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000382405 -0.000032178 -0.000343561 2 6 -0.001042175 0.000041031 0.000315537 3 6 -0.001042191 -0.000040176 0.000315569 4 6 -0.000382204 0.000032597 -0.000343684 5 1 -0.000040969 -0.000002815 -0.000017998 6 1 -0.000004686 0.000017585 -0.000125648 7 1 -0.000118545 -0.000013540 0.000111490 8 1 -0.000118526 0.000013635 0.000111524 9 1 -0.000040949 0.000002856 -0.000018004 10 1 -0.000004695 -0.000017567 -0.000125691 11 6 0.001358677 -0.000042745 0.000050982 12 6 0.001358819 0.000041521 0.000050825 13 1 0.000062951 0.000023743 0.000092438 14 1 0.000166977 0.000022884 -0.000083086 15 1 0.000166975 -0.000023063 -0.000083110 16 1 0.000062945 -0.000023769 0.000092416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358819 RMS 0.000376187 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 = 0.028371339 at pt 17 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.23233 # 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 -0.699387 1.504093 0.576837 2 6 0 -1.427133 0.725243 -0.228051 3 6 0 -1.427818 -0.723945 -0.228160 4 6 0 -0.700787 -1.503605 0.576590 5 1 0 -0.748852 2.599419 0.523979 6 1 0 -0.006415 1.106949 1.330466 7 1 0 -2.101510 1.184182 -0.973842 8 1 0 -2.102646 -1.182134 -0.974005 9 1 0 -0.751288 -2.598876 0.523567 10 1 0 -0.007419 -1.107231 1.330261 11 6 0 2.027410 -0.664190 -0.361891 12 6 0 2.027866 0.662495 -0.362183 13 1 0 1.548690 -1.257822 -1.152472 14 1 0 2.499292 -1.257694 0.432709 15 1 0 2.500153 1.256025 0.432156 16 1 0 1.549558 1.256107 -1.153028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 1.449188 0.000000 4 C 3.007699 2.478465 1.335690 0.000000 5 H 1.097716 2.130294 3.474401 4.103643 0.000000 6 H 1.098131 2.143155 2.793184 2.804546 1.851783 7 H 2.114923 1.105267 2.156584 3.404419 2.464964 8 H 3.404419 2.156584 1.105267 2.114923 4.286824 9 H 4.103643 3.474401 2.130294 1.097716 5.198296 10 H 2.804546 2.793185 2.143156 1.098131 3.865109 11 C 3.608058 3.725897 3.458331 3.004733 4.375334 12 C 3.004655 3.458171 3.725846 3.608162 3.499589 13 H 3.958855 3.693593 3.162116 2.847843 4.792442 14 H 4.228450 4.448085 4.017938 3.212737 5.043421 15 H 3.212402 4.017609 4.448062 4.228763 3.516984 16 H 2.848101 3.161976 3.693339 3.958743 3.146352 6 7 8 9 10 6 H 0.000000 7 H 3.115321 0.000000 8 H 3.865835 2.366317 0.000000 9 H 3.865109 4.286824 2.464964 0.000000 10 H 2.214180 3.865835 3.115322 1.851784 0.000000 11 C 3.183936 4.564969 4.207174 3.499744 2.683317 12 C 2.683449 4.206903 4.564878 4.375476 3.184130 13 H 3.765033 4.395367 3.656478 3.146019 2.933959 14 H 3.560347 5.395232 4.812732 3.517570 2.666803 15 H 2.666846 4.812203 5.395153 5.043857 3.560827 16 H 2.934458 3.656170 4.394959 4.792261 3.765139 11 12 13 14 15 11 C 0.000000 12 C 1.326685 0.000000 13 H 1.098449 2.131146 0.000000 14 H 1.098321 2.131014 1.848362 0.000000 15 H 2.131015 1.098321 3.120218 2.513719 0.000000 16 H 2.131146 1.098449 2.513930 3.120217 1.848362 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): 4.1313071 2.4264824 1.7344284 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 134.5612164194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.783246043298E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000347086 -0.000038789 -0.000361374 2 6 -0.001000275 0.000045188 0.000314518 3 6 -0.001000264 -0.000044373 0.000314533 4 6 -0.000346878 0.000039185 -0.000361483 5 1 -0.000036621 -0.000003047 -0.000019772 6 1 -0.000005790 0.000017720 -0.000128647 7 1 -0.000111528 -0.000014270 0.000113861 8 1 -0.000111504 0.000014354 0.000113886 9 1 -0.000036597 0.000003085 -0.000019779 10 1 -0.000005800 -0.000017696 -0.000128678 11 6 0.001283870 -0.000053705 0.000069320 12 6 0.001284057 0.000052543 0.000069176 13 1 0.000058415 0.000030126 0.000110557 14 1 0.000158799 0.000029251 -0.000098316 15 1 0.000158796 -0.000029439 -0.000098339 16 1 0.000058409 -0.000030134 0.000110537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284057 RMS 0.000359788 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 = 0.034617047 at pt 17 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48176 # 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 -0.703754 1.504269 0.572003 2 6 0 -1.440925 0.725260 -0.224039 3 6 0 -1.441609 -0.723951 -0.224148 4 6 0 -0.705151 -1.503776 0.571755 5 1 0 -0.754759 2.599583 0.520304 6 1 0 -0.000600 1.107308 1.316293 7 1 0 -2.124854 1.184078 -0.961183 8 1 0 -2.125989 -1.182012 -0.961345 9 1 0 -0.757191 -2.599034 0.519891 10 1 0 -0.001603 -1.107592 1.316085 11 6 0 2.044642 -0.664173 -0.360822 12 6 0 2.045100 0.662462 -0.361116 13 1 0 1.551755 -1.257797 -1.142736 14 1 0 2.530665 -1.257675 0.425251 15 1 0 2.531530 1.255977 0.424695 16 1 0 1.552627 1.256079 -1.143296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478558 1.449211 0.000000 4 C 3.008046 2.478558 1.335649 0.000000 5 H 1.097719 2.130248 3.474457 4.103981 0.000000 6 H 1.098167 2.143156 2.793380 2.805083 1.851820 7 H 2.114877 1.105285 2.156530 3.404411 2.464877 8 H 3.404411 2.156529 1.105285 2.114878 4.286725 9 H 4.103981 3.474457 2.130248 1.097719 5.198617 10 H 2.805083 2.793381 2.143156 1.098167 3.865703 11 C 3.622979 3.754784 3.489440 3.022581 4.389206 12 C 3.022506 3.489284 3.754735 3.623081 3.516895 13 H 3.956849 3.705759 3.176322 2.844927 4.792190 14 H 4.255741 4.486327 4.060239 3.248467 5.067690 15 H 3.248140 4.059916 4.486307 4.256051 3.551636 16 H 2.845189 3.176185 3.705509 3.956736 3.145886 6 7 8 9 10 6 H 0.000000 7 H 3.115324 0.000000 8 H 3.865992 2.366090 0.000000 9 H 3.865702 4.286725 2.464877 0.000000 10 H 2.214900 3.865993 3.115324 1.851820 0.000000 11 C 3.183374 4.600126 4.245344 3.517046 2.682490 12 C 2.682625 4.245077 4.600037 4.389347 3.183565 13 H 3.748379 4.417371 3.682994 3.145549 2.912265 14 H 3.576926 5.436746 4.859300 3.552211 2.688585 15 H 2.688630 4.858780 5.436670 5.068122 3.577401 16 H 2.912768 3.682691 4.416968 4.792008 3.748483 11 12 13 14 15 11 C 0.000000 12 C 1.326635 0.000000 13 H 1.098506 2.131129 0.000000 14 H 1.098351 2.130979 1.848472 0.000000 15 H 2.130979 1.098351 3.120234 2.513652 0.000000 16 H 2.131129 1.098506 2.513876 3.120233 1.848472 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): 4.1433690 2.3926045 1.7148058 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 134.3755458111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.781255526832E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.000315789 -0.000044877 -0.000377624 2 6 -0.000959519 0.000049112 0.000313193 3 6 -0.000959483 -0.000048334 0.000313191 4 6 -0.000315576 0.000045251 -0.000377717 5 1 -0.000032731 -0.000003259 -0.000021399 6 1 -0.000007157 0.000017799 -0.000131111 7 1 -0.000104587 -0.000014939 0.000115870 8 1 -0.000104559 0.000015012 0.000115882 9 1 -0.000032704 0.000003293 -0.000021408 10 1 -0.000007168 -0.000017768 -0.000131126 11 6 0.001214136 -0.000067621 0.000086294 12 6 0.001214365 0.000066517 0.000086166 13 1 0.000056291 0.000038241 0.000132237 14 1 0.000149103 0.000037322 -0.000117323 15 1 0.000149096 -0.000037520 -0.000117345 16 1 0.000056280 -0.000038230 0.000132221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214365 RMS 0.000344901 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 = 0.042561130 at pt 17 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73118 # 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 -0.707806 1.504426 0.566828 2 6 0 -1.454645 0.725276 -0.219948 3 6 0 -1.455328 -0.723956 -0.220058 4 6 0 -0.709201 -1.503929 0.566579 5 1 0 -0.760234 2.599728 0.516256 6 1 0 0.005547 1.107633 1.301496 7 1 0 -2.148238 1.183984 -0.948101 8 1 0 -2.149371 -1.181900 -0.948263 9 1 0 -0.762661 -2.599173 0.515842 10 1 0 0.004546 -1.107920 1.301288 11 6 0 2.061489 -0.664158 -0.359488 12 6 0 2.061950 0.662432 -0.359784 13 1 0 1.552835 -1.257761 -1.131353 14 1 0 2.563259 -1.257668 0.416673 15 1 0 2.564130 1.255939 0.416115 16 1 0 1.553712 1.256044 -1.131915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335613 0.000000 3 C 2.478642 1.449232 0.000000 4 C 3.008356 2.478642 1.335613 0.000000 5 H 1.097722 2.130206 3.474506 4.104283 0.000000 6 H 1.098205 2.143163 2.793564 2.805570 1.851856 7 H 2.114838 1.105302 2.156480 3.404403 2.464798 8 H 3.404403 2.156480 1.105302 2.114838 4.286634 9 H 4.104283 3.474506 2.130206 1.097722 5.198903 10 H 2.805571 2.793565 2.143164 1.098205 3.866241 11 C 3.637282 3.783279 3.520088 3.039662 4.402500 12 C 3.039591 3.519935 3.783231 3.637382 3.533452 13 H 3.952720 3.715916 3.188173 2.839081 4.790108 14 H 4.283874 4.525584 4.103573 3.285135 5.092645 15 H 3.284817 4.103259 4.525565 4.284181 3.587087 16 H 2.839346 3.188041 3.715670 3.952608 3.142659 6 7 8 9 10 6 H 0.000000 7 H 3.115334 0.000000 8 H 3.866141 2.365884 0.000000 9 H 3.866240 4.286634 2.464798 0.000000 10 H 2.215553 3.866142 3.115335 1.851856 0.000000 11 C 3.181982 4.635073 4.283230 3.533598 2.680694 12 C 2.680829 4.282968 4.634986 4.402638 3.182172 13 H 3.729336 4.437752 3.707507 3.142318 2.887455 14 H 3.594364 5.479277 4.906901 3.587648 2.711454 15 H 2.711502 4.906391 5.479204 5.093072 3.594834 16 H 2.887963 3.707211 4.437355 4.789926 3.729439 11 12 13 14 15 11 C 0.000000 12 C 1.326591 0.000000 13 H 1.098576 2.131117 0.000000 14 H 1.098387 2.130958 1.848606 0.000000 15 H 2.130958 1.098387 3.120267 2.513607 0.000000 16 H 2.131116 1.098575 2.513805 3.120266 1.848605 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): 4.1562818 2.3602035 1.6957905 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 134.1991263360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.779329370584E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000288447 -0.000050301 -0.000392046 2 6 -0.000919901 0.000052653 0.000311360 3 6 -0.000919836 -0.000051908 0.000311335 4 6 -0.000288243 0.000050655 -0.000392111 5 1 -0.000029268 -0.000003437 -0.000022893 6 1 -0.000008698 0.000017762 -0.000132804 7 1 -0.000097803 -0.000015502 0.000117348 8 1 -0.000097772 0.000015562 0.000117344 9 1 -0.000029238 0.000003467 -0.000022904 10 1 -0.000008707 -0.000017722 -0.000132800 11 6 0.001149361 -0.000085014 0.000101829 12 6 0.001149620 0.000083965 0.000101723 13 1 0.000057341 0.000048386 0.000157869 14 1 0.000137142 0.000047400 -0.000140547 15 1 0.000137126 -0.000047608 -0.000140564 16 1 0.000057323 -0.000048356 0.000157860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149620 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 = 0.052518537 at pt 17 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.98060 # 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 -0.711566 1.504566 0.561344 2 6 0 -1.468240 0.725292 -0.215798 3 6 0 -1.468921 -0.723960 -0.215908 4 6 0 -0.712959 -1.504064 0.561094 5 1 0 -0.765294 2.599857 0.511856 6 1 0 0.011932 1.107925 1.286164 7 1 0 -2.171540 1.183901 -0.934666 8 1 0 -2.172669 -1.181798 -0.934829 9 1 0 -0.767716 -2.599297 0.511439 10 1 0 0.010930 -1.108214 1.285957 11 6 0 2.077926 -0.664146 -0.357902 12 6 0 2.078390 0.662405 -0.358198 13 1 0 1.551828 -1.257713 -1.118133 14 1 0 2.597121 -1.257674 0.406761 15 1 0 2.597997 1.255912 0.406200 16 1 0 1.552710 1.255999 -1.118697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478716 1.449252 0.000000 4 C 3.008630 2.478717 1.335580 0.000000 5 H 1.097724 2.130167 3.474549 4.104550 0.000000 6 H 1.098243 2.143177 2.793734 2.806008 1.851890 7 H 2.114804 1.105316 2.156437 3.404396 2.464728 8 H 3.404395 2.156436 1.105316 2.114804 4.286551 9 H 4.104550 3.474549 2.130167 1.097724 5.199154 10 H 2.806008 2.793734 2.143177 1.098244 3.866723 11 C 3.650972 3.811302 3.550192 3.055987 4.415212 12 C 3.055920 3.550044 3.811255 3.651071 3.549260 13 H 3.946363 3.723886 3.197472 2.830151 4.786101 14 H 4.312919 4.565839 4.147922 3.322823 5.118342 15 H 3.322515 4.147616 4.565822 4.313222 3.623406 16 H 2.830418 3.197345 3.723643 3.946251 3.136526 6 7 8 9 10 6 H 0.000000 7 H 3.115350 0.000000 8 H 3.866280 2.365699 0.000000 9 H 3.866722 4.286551 2.464728 0.000000 10 H 2.216139 3.866281 3.115351 1.851890 0.000000 11 C 3.179862 4.669679 4.320691 3.549400 2.678048 12 C 2.678183 4.320437 4.669592 4.415347 3.180052 13 H 3.707852 4.456300 3.729778 3.136182 2.859434 14 H 3.612839 5.522756 4.955453 3.623953 2.735636 15 H 2.735684 4.954956 5.522684 5.118763 3.613305 16 H 2.859943 3.729491 4.455907 4.785919 3.707957 11 12 13 14 15 11 C 0.000000 12 C 1.326552 0.000000 13 H 1.098659 2.131109 0.000000 14 H 1.098429 2.130950 1.848766 0.000000 15 H 2.130950 1.098429 3.120316 2.513586 0.000000 16 H 2.131108 1.098659 2.513713 3.120315 1.848766 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): 4.1700232 2.3292625 1.6773961 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 134.0321829610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.777459036739E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 -0.000265306 -0.000054849 -0.000403993 2 6 -0.000881383 0.000055595 0.000308686 3 6 -0.000881289 -0.000054880 0.000308633 4 6 -0.000265117 0.000055181 -0.000404022 5 1 -0.000026225 -0.000003564 -0.000024246 6 1 -0.000010322 0.000017534 -0.000133388 7 1 -0.000091271 -0.000015896 0.000118051 8 1 -0.000091240 0.000015943 0.000118027 9 1 -0.000026193 0.000003591 -0.000024258 10 1 -0.000010329 -0.000017486 -0.000133360 11 6 0.001089688 -0.000106234 0.000115627 12 6 0.001089972 0.000105234 0.000115548 13 1 0.000062428 0.000060752 0.000187488 14 1 0.000122106 0.000059693 -0.000168139 15 1 0.000122080 -0.000059907 -0.000168147 16 1 0.000062401 -0.000060706 0.000187492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089972 RMS 0.000319858 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 = 0.064662127 at pt 12 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23002 # 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 -0.715071 1.504688 0.555595 2 6 0 -1.481656 0.725306 -0.211611 3 6 0 -1.482334 -0.723964 -0.211723 4 6 0 -0.716462 -1.504182 0.555345 5 1 0 -0.769967 2.599970 0.507135 6 1 0 0.018425 1.108182 1.270429 7 1 0 -2.194620 1.183827 -0.920972 8 1 0 -2.195743 -1.181707 -0.921139 9 1 0 -0.772384 -2.599404 0.506716 10 1 0 0.017421 -1.108472 1.270225 11 6 0 2.093940 -0.664137 -0.356087 12 6 0 2.094407 0.662381 -0.356384 13 1 0 1.548712 -1.257651 -1.102904 14 1 0 2.632245 -1.257694 0.395293 15 1 0 2.633127 1.255896 0.394732 16 1 0 1.549598 1.255943 -1.103469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 1.449271 0.000000 4 C 3.008870 2.478782 1.335550 0.000000 5 H 1.097727 2.130131 3.474588 4.104783 0.000000 6 H 1.098282 2.143194 2.793888 2.806394 1.851921 7 H 2.114773 1.105329 2.156398 3.404387 2.464667 8 H 3.404387 2.156398 1.105329 2.114773 4.286477 9 H 4.104783 3.474588 2.130131 1.097727 5.199374 10 H 2.806394 2.793889 2.143194 1.098282 3.867148 11 C 3.664084 3.838791 3.579687 3.071603 4.427359 12 C 3.071539 3.579545 3.838744 3.664182 3.564344 13 H 3.937747 3.729565 3.204102 2.818082 4.780140 14 H 4.342922 4.607038 4.193220 3.361579 5.144815 15 H 3.361280 4.192924 4.607022 4.343221 3.660630 16 H 2.818350 3.203980 3.729324 3.937637 3.127433 6 7 8 9 10 6 H 0.000000 7 H 3.115370 0.000000 8 H 3.866407 2.365535 0.000000 9 H 3.867147 4.286477 2.464667 0.000000 10 H 2.216654 3.866408 3.115371 1.851922 0.000000 11 C 3.177173 4.703809 4.357585 3.564478 2.674745 12 C 2.674875 4.357341 4.703721 4.427490 3.177365 13 H 3.683972 4.472857 3.749633 3.127086 2.828224 14 H 3.632531 5.567064 5.004821 3.661160 2.761354 15 H 2.761400 5.004339 5.566992 5.145228 3.632994 16 H 2.828730 3.749357 4.472468 4.779958 3.684081 11 12 13 14 15 11 C 0.000000 12 C 1.326518 0.000000 13 H 1.098758 2.131103 0.000000 14 H 1.098477 2.130956 1.848956 0.000000 15 H 2.130956 1.098478 3.120382 2.513590 0.000000 16 H 2.131102 1.098758 2.513594 3.120382 1.848956 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): 4.1845394 2.2997349 1.6596239 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 133.8746840100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.775636731747E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000246875 -0.000058239 -0.000412409 2 6 -0.000843897 0.000057666 0.000304700 3 6 -0.000843781 -0.000056975 0.000304620 4 6 -0.000246705 0.000058547 -0.000412396 5 1 -0.000023636 -0.000003622 -0.000025411 6 1 -0.000011934 0.000017033 -0.000132443 7 1 -0.000085105 -0.000016049 0.000117664 8 1 -0.000085074 0.000016082 0.000117616 9 1 -0.000023603 0.000003645 -0.000025424 10 1 -0.000011937 -0.000016975 -0.000132385 11 6 0.001035531 -0.000131259 0.000127142 12 6 0.001035823 0.000130312 0.000127092 13 1 0.000072409 0.000075312 0.000220513 14 1 0.000103227 0.000074207 -0.000199708 15 1 0.000103187 -0.000074432 -0.000199704 16 1 0.000072369 -0.000075255 0.000220533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035823 RMS 0.000309877 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 = 0.079490931 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47944 # 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 -0.718381 1.504793 0.549648 2 6 0 -1.494844 0.725321 -0.207417 3 6 0 -1.495520 -0.723968 -0.207530 4 6 0 -0.719770 -1.504282 0.549399 5 1 0 -0.774300 2.600067 0.502139 6 1 0 0.024858 1.108402 1.254471 7 1 0 -2.217328 1.183764 -0.907146 8 1 0 -2.218442 -1.181627 -0.907318 9 1 0 -0.776711 -2.599496 0.501719 10 1 0 0.023848 -1.108695 1.254274 11 6 0 2.109544 -0.664129 -0.354082 12 6 0 2.110013 0.662359 -0.354378 13 1 0 1.543590 -1.257571 -1.085548 14 1 0 2.668560 -1.257727 0.382065 15 1 0 2.669448 1.255891 0.381504 16 1 0 1.544481 1.255873 -1.086111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 1.449289 0.000000 4 C 3.009075 2.478838 1.335522 0.000000 5 H 1.097729 2.130100 3.474621 4.104983 0.000000 6 H 1.098319 2.143213 2.794025 2.806727 1.851950 7 H 2.114746 1.105339 2.156365 3.404378 2.464615 8 H 3.404378 2.156365 1.105339 2.114746 4.286412 9 H 4.104983 3.474621 2.130100 1.097729 5.199563 10 H 2.806728 2.794026 2.143213 1.098319 3.867513 11 C 3.676698 3.865708 3.608538 3.086609 4.438992 12 C 3.086547 3.608401 3.865661 3.676795 3.578771 13 H 3.926962 3.732969 3.208089 2.802983 4.772288 14 H 4.373897 4.649076 4.239349 3.401407 5.172068 15 H 3.401118 4.239063 4.649060 4.374190 3.698751 16 H 2.803250 3.207972 3.732731 3.926854 3.115468 6 7 8 9 10 6 H 0.000000 7 H 3.115392 0.000000 8 H 3.866519 2.365391 0.000000 9 H 3.867513 4.286412 2.464615 0.000000 10 H 2.217097 3.866519 3.115392 1.851950 0.000000 11 C 3.174150 4.737342 4.393785 3.578898 2.671063 12 C 2.671184 4.393552 4.737252 4.439118 3.174347 13 H 3.657877 4.487365 3.767018 3.115120 2.794019 14 H 3.653605 5.612027 5.054809 3.699264 2.788810 15 H 2.788849 5.054344 5.611954 5.172472 3.654065 16 H 2.794517 3.766754 4.486977 4.772107 3.657992 11 12 13 14 15 11 C 0.000000 12 C 1.326488 0.000000 13 H 1.098873 2.131097 0.000000 14 H 1.098531 2.130975 1.849174 0.000000 15 H 2.130975 1.098531 3.120463 2.513619 0.000000 16 H 2.131097 1.098872 2.513445 3.120462 1.849174 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): 4.1997347 2.2715246 1.6424542 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 133.7261649487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.773856163909E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000233886 -0.000060173 -0.000415842 2 6 -0.000807345 0.000058576 0.000298833 3 6 -0.000807195 -0.000057905 0.000298708 4 6 -0.000233755 0.000060459 -0.000415765 5 1 -0.000021558 -0.000003595 -0.000026307 6 1 -0.000013469 0.000016184 -0.000129518 7 1 -0.000079405 -0.000015887 0.000115840 8 1 -0.000079377 0.000015907 0.000115764 9 1 -0.000021524 0.000003614 -0.000026323 10 1 -0.000013467 -0.000016117 -0.000129427 11 6 0.000987521 -0.000159426 0.000135570 12 6 0.000987804 0.000158524 0.000135558 13 1 0.000087869 0.000091638 0.000255410 14 1 0.000080012 0.000090604 -0.000233990 15 1 0.000079957 -0.000090827 -0.000233966 16 1 0.000087817 -0.000091578 0.000255455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987804 RMS 0.000301644 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 = 0.097579000 at pt 142 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.72886 # 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 -0.721579 1.504881 0.543590 2 6 0 -1.507768 0.725335 -0.203247 3 6 0 -1.508440 -0.723972 -0.203362 4 6 0 -0.722968 -1.504365 0.543343 5 1 0 -0.778366 2.600148 0.496935 6 1 0 0.031020 1.108585 1.238518 7 1 0 -2.239514 1.183710 -0.893342 8 1 0 -2.240617 -1.181558 -0.893523 9 1 0 -0.780769 -2.599572 0.496513 10 1 0 0.030003 -1.108879 1.238331 11 6 0 2.124790 -0.664122 -0.351943 12 6 0 2.125261 0.662338 -0.352239 13 1 0 1.536727 -1.257472 -1.066029 14 1 0 2.705918 -1.257776 0.366915 15 1 0 2.706810 1.255899 0.366356 16 1 0 1.537620 1.255787 -1.066589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 1.449307 0.000000 4 C 3.009246 2.478886 1.335496 0.000000 5 H 1.097730 2.130072 3.474651 4.105150 0.000000 6 H 1.098354 2.143231 2.794141 2.807005 1.851975 7 H 2.114721 1.105346 2.156337 3.404368 2.464573 8 H 3.404368 2.156337 1.105346 2.114721 4.286356 9 H 4.105149 3.474651 2.130072 1.097730 5.199721 10 H 2.807005 2.794142 2.143231 1.098354 3.867817 11 C 3.688953 3.892066 3.636760 3.101172 4.450210 12 C 3.101110 3.636628 3.892018 3.689048 3.592666 13 H 3.914257 3.734282 3.209651 2.785184 4.762745 14 H 4.405817 4.691798 4.286138 3.442265 5.200069 15 H 3.441984 4.285862 4.691780 4.406104 3.737714 16 H 2.785446 3.209537 3.734045 3.914151 3.100921 6 7 8 9 10 6 H 0.000000 7 H 3.115412 0.000000 8 H 3.866612 2.365268 0.000000 9 H 3.867816 4.286357 2.464572 0.000000 10 H 2.217464 3.866613 3.115413 1.851975 0.000000 11 C 3.171109 4.770193 4.429201 3.592787 2.667379 12 C 2.667487 4.428982 4.770097 4.450331 3.171313 13 H 3.629920 4.499909 3.782042 3.100574 2.757240 14 H 3.676198 5.657419 5.105166 3.738208 2.818166 15 H 2.818194 5.104720 5.657342 5.200462 3.676657 16 H 2.757723 3.781792 4.499520 4.762564 3.630043 11 12 13 14 15 11 C 0.000000 12 C 1.326461 0.000000 13 H 1.099000 2.131089 0.000000 14 H 1.098586 2.131005 1.849416 0.000000 15 H 2.131005 1.098586 3.120554 2.513674 0.000000 16 H 2.131089 1.098999 2.513259 3.120553 1.849415 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): 4.2154628 2.2444672 1.6258351 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 133.5855411412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.772113595153E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000227210 -0.000060406 -0.000412518 2 6 -0.000771569 0.000058068 0.000290444 3 6 -0.000771393 -0.000057409 0.000290272 4 6 -0.000227122 0.000060667 -0.000412372 5 1 -0.000020071 -0.000003474 -0.000026812 6 1 -0.000014905 0.000014941 -0.000124227 7 1 -0.000074236 -0.000015355 0.000112255 8 1 -0.000074214 0.000015360 0.000112144 9 1 -0.000020037 0.000003491 -0.000026829 10 1 -0.000014896 -0.000014863 -0.000124095 11 6 0.000946431 -0.000189175 0.000139909 12 6 0.000946687 0.000188314 0.000139939 13 1 0.000108796 0.000108774 0.000289501 14 1 0.000052537 0.000108029 -0.000268620 15 1 0.000052469 -0.000108242 -0.000268570 16 1 0.000108733 -0.000108722 0.000289577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946687 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 = 0.118834376 at pt 48 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97828 # 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 -0.724784 1.504951 0.537529 2 6 0 -1.520414 0.725350 -0.199137 3 6 0 -1.521082 -0.723976 -0.199255 4 6 0 -0.726172 -1.504431 0.537285 5 1 0 -0.782267 2.600214 0.491607 6 1 0 0.036670 1.108728 1.222837 7 1 0 -2.261042 1.183667 -0.879734 8 1 0 -2.262131 -1.181500 -0.879928 9 1 0 -0.784663 -2.599633 0.491182 10 1 0 0.035641 -1.109022 1.222664 11 6 0 2.139777 -0.664117 -0.349746 12 6 0 2.140250 0.662319 -0.350039 13 1 0 1.528573 -1.257353 -1.044439 14 1 0 2.744085 -1.257837 0.349765 15 1 0 2.744980 1.255917 0.349211 16 1 0 1.529469 1.255683 -1.044994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 1.449326 0.000000 4 C 3.009383 2.478923 1.335471 0.000000 5 H 1.097732 2.130048 3.474677 4.105283 0.000000 6 H 1.098386 2.143245 2.794234 2.807224 1.851996 7 H 2.114698 1.105350 2.156315 3.404356 2.464540 8 H 3.404356 2.156315 1.105349 2.114698 4.286312 9 H 4.105283 3.474677 2.130048 1.097732 5.199848 10 H 2.807224 2.794234 2.143245 1.098386 3.868055 11 C 3.701057 3.917946 3.664441 3.115545 4.461174 12 C 3.115481 3.664315 3.917895 3.701151 3.606232 13 H 3.900072 3.733895 3.209241 2.765280 4.751868 14 H 4.438615 4.735006 4.333369 3.484058 5.228751 15 H 3.483783 4.333102 4.734985 4.438895 3.777418 16 H 2.765532 3.209130 3.733656 3.899968 3.084320 6 7 8 9 10 6 H 0.000000 7 H 3.115430 0.000000 8 H 3.866685 2.365167 0.000000 9 H 3.868055 4.286312 2.464540 0.000000 10 H 2.217750 3.866685 3.115430 1.851996 0.000000 11 C 3.168447 4.802333 4.463807 3.606347 2.664170 12 C 2.664257 4.463603 4.802229 4.461289 3.168662 13 H 3.600646 4.510753 3.795030 3.083977 2.718566 14 H 3.700402 5.702974 5.155596 3.777894 2.849521 15 H 2.849532 5.155171 5.702889 5.229131 3.700861 16 H 2.719026 3.794795 4.510359 4.751685 3.600781 11 12 13 14 15 11 C 0.000000 12 C 1.326436 0.000000 13 H 1.099135 2.131075 0.000000 14 H 1.098639 2.131042 1.849669 0.000000 15 H 2.131042 1.098639 3.120646 2.513754 0.000000 16 H 2.131074 1.099135 2.513037 3.120646 1.849669 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): 4.2315231 2.2183162 1.6096757 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 133.4509590402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.770408921586E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000227585 -0.000058818 -0.000400641 2 6 -0.000736404 0.000055983 0.000278949 3 6 -0.000736202 -0.000055331 0.000278727 4 6 -0.000227545 0.000059058 -0.000400416 5 1 -0.000019254 -0.000003264 -0.000026769 6 1 -0.000016280 0.000013311 -0.000116360 7 1 -0.000069604 -0.000014427 0.000106682 8 1 -0.000069593 0.000014419 0.000106536 9 1 -0.000019224 0.000003280 -0.000026787 10 1 -0.000016261 -0.000013225 -0.000116191 11 6 0.000912980 -0.000217965 0.000139078 12 6 0.000913190 0.000217138 0.000139151 13 1 0.000134177 0.000125178 0.000319042 14 1 0.000021789 0.000125069 -0.000300118 15 1 0.000021709 -0.000125260 -0.000300036 16 1 0.000134106 -0.000125145 0.000319153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913190 RMS 0.000289556 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 = 0.138352514 at pt 140 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.22771 # 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 -0.728137 1.505004 0.531591 2 6 0 -1.532793 0.725364 -0.195119 3 6 0 -1.533457 -0.723981 -0.195240 4 6 0 -0.729526 -1.504479 0.531351 5 1 0 -0.786141 2.600265 0.486263 6 1 0 0.041545 1.108827 1.207717 7 1 0 -2.281806 1.183635 -0.866511 8 1 0 -2.282878 -1.181453 -0.866721 9 1 0 -0.788530 -2.599679 0.485836 10 1 0 0.040502 -1.109121 1.207562 11 6 0 2.154659 -0.664111 -0.347582 12 6 0 2.155132 0.662300 -0.347871 13 1 0 1.519761 -1.257217 -1.021025 14 1 0 2.782757 -1.257907 0.330654 15 1 0 2.783653 1.255943 0.330107 16 1 0 1.520657 1.255565 -1.021572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478950 1.449345 0.000000 4 C 3.009483 2.478951 1.335446 0.000000 5 H 1.097732 2.130029 3.474699 4.105382 0.000000 6 H 1.098414 2.143253 2.794299 2.807381 1.852012 7 H 2.114676 1.105350 2.156300 3.404342 2.464518 8 H 3.404342 2.156300 1.105350 2.114676 4.286278 9 H 4.105382 3.474699 2.130029 1.097732 5.199944 10 H 2.807381 2.794299 2.143253 1.098414 3.868224 11 C 3.713289 3.943500 3.691746 3.130058 4.472108 12 C 3.129991 3.691626 3.943445 3.713383 3.619748 13 H 3.885039 3.732404 3.207554 2.744140 4.740176 14 H 4.472184 4.778470 4.380793 3.526642 5.258017 15 H 3.526371 4.380535 4.778444 4.472455 3.817724 16 H 2.744377 3.207444 3.732162 3.884936 3.066447 6 7 8 9 10 6 H 0.000000 7 H 3.115442 0.000000 8 H 3.866733 2.365088 0.000000 9 H 3.868224 4.286278 2.464518 0.000000 10 H 2.217948 3.866733 3.115442 1.852011 0.000000 11 C 3.166626 4.833806 4.497653 3.619858 2.661985 12 C 2.662046 4.497466 4.833691 4.472216 3.166854 13 H 3.570796 4.520348 3.806523 3.066112 2.678944 14 H 3.726247 5.748403 5.205786 3.818183 2.882892 15 H 2.882880 5.205382 5.748307 5.258380 3.726705 16 H 2.679371 3.806303 4.519946 4.739992 3.570943 11 12 13 14 15 11 C 0.000000 12 C 1.326411 0.000000 13 H 1.099271 2.131051 0.000000 14 H 1.098683 2.131081 1.849918 0.000000 15 H 2.131081 1.098683 3.120730 2.513851 0.000000 16 H 2.131051 1.099270 2.512782 3.120730 1.849917 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): 4.2476628 2.1927459 1.5938454 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 133.3197624159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.768746242948E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 -0.000235217 -0.000055472 -0.000378870 2 6 -0.000701710 0.000052299 0.000263953 3 6 -0.000701487 -0.000051656 0.000263684 4 6 -0.000235227 0.000055697 -0.000378566 5 1 -0.000019169 -0.000002983 -0.000026016 6 1 -0.000017654 0.000011373 -0.000106023 7 1 -0.000065465 -0.000013126 0.000099080 8 1 -0.000065460 0.000013108 0.000098905 9 1 -0.000019141 0.000002998 -0.000026034 10 1 -0.000017628 -0.000011283 -0.000105825 11 6 0.000887469 -0.000242469 0.000132177 12 6 0.000887614 0.000241668 0.000132297 13 1 0.000161726 0.000138872 0.000339799 14 1 -0.000010111 0.000139829 -0.000324312 15 1 -0.000010196 -0.000139987 -0.000324194 16 1 0.000161655 -0.000138871 0.000339945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887614 RMS 0.000284527 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 = 0.158218198 at pt 93 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47715 # 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 -0.731801 1.505037 0.525911 2 6 0 -1.544941 0.725378 -0.191227 3 6 0 -1.545599 -0.723986 -0.191353 4 6 0 -0.733192 -1.504507 0.525677 5 1 0 -0.790154 2.600298 0.481031 6 1 0 0.045386 1.108881 1.193446 7 1 0 -2.301734 1.183614 -0.853858 8 1 0 -2.302786 -1.181418 -0.854088 9 1 0 -0.792535 -2.599707 0.480603 10 1 0 0.044326 -1.109173 1.193314 11 6 0 2.169628 -0.664106 -0.345553 12 6 0 2.170100 0.662281 -0.345837 13 1 0 1.511053 -1.257070 -0.996203 14 1 0 2.821572 -1.257983 0.309770 15 1 0 2.822467 1.255973 0.309232 16 1 0 1.511947 1.255436 -0.996739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 1.449364 0.000000 4 C 3.009545 2.478967 1.335422 0.000000 5 H 1.097732 2.130014 3.474717 4.105444 0.000000 6 H 1.098437 2.143253 2.794334 2.807472 1.852023 7 H 2.114655 1.105349 2.156291 3.404326 2.464508 8 H 3.404326 2.156290 1.105348 2.114655 4.286255 9 H 4.105444 3.474718 2.130014 1.097732 5.200006 10 H 2.807471 2.794334 2.143253 1.098436 3.868318 11 C 3.725979 3.968942 3.718907 3.145103 4.483290 12 C 3.145030 3.718792 3.968881 3.726072 3.633556 13 H 3.869944 3.730575 3.205477 2.722862 4.728326 14 H 4.506379 4.821945 4.428144 3.569836 5.287743 15 H 3.569567 4.427894 4.821911 4.506641 3.858465 16 H 2.723081 3.205366 3.730327 3.869843 3.048299 6 7 8 9 10 6 H 0.000000 7 H 3.115448 0.000000 8 H 3.866754 2.365032 0.000000 9 H 3.868318 4.286255 2.464508 0.000000 10 H 2.218055 3.866754 3.115447 1.852022 0.000000 11 C 3.166134 4.864722 4.530862 3.633662 2.661410 12 C 2.661439 4.530692 4.864592 4.483389 3.166378 13 H 3.541253 4.529299 3.817236 3.047975 2.639535 14 H 3.753683 5.793418 5.255423 3.858909 2.918199 15 H 2.918159 5.255041 5.793308 5.288089 3.754142 16 H 2.639922 3.817032 4.528885 4.728140 3.541414 11 12 13 14 15 11 C 0.000000 12 C 1.326387 0.000000 13 H 1.099396 2.131016 0.000000 14 H 1.098713 2.131115 1.850142 0.000000 15 H 2.131115 1.098713 3.120794 2.513957 0.000000 16 H 2.131016 1.099396 2.512506 3.120794 1.850142 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): 4.2635867 2.1673805 1.5781866 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 133.1886663262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.767133246161E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000249295 -0.000050613 -0.000346987 2 6 -0.000667429 0.000047165 0.000245434 3 6 -0.000667194 -0.000046531 0.000245126 4 6 -0.000249340 0.000050832 -0.000346618 5 1 -0.000019796 -0.000002658 -0.000024448 6 1 -0.000019062 0.000009273 -0.000093710 7 1 -0.000061747 -0.000011523 0.000089663 8 1 -0.000061750 0.000011497 0.000089464 9 1 -0.000019769 0.000002673 -0.000024467 10 1 -0.000019031 -0.000009180 -0.000093489 11 6 0.000869268 -0.000259209 0.000118896 12 6 0.000869350 0.000258426 0.000119051 13 1 0.000187949 0.000147849 0.000348161 14 1 -0.000039978 0.000150253 -0.000337279 15 1 -0.000040061 -0.000150368 -0.000337128 16 1 0.000187885 -0.000147887 0.000348333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869350 RMS 0.000278989 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 = 0.175463045 at pt 92 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72657 # 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 -0.735936 1.505050 0.520626 2 6 0 -1.556901 0.725393 -0.187494 3 6 0 -1.557554 -0.723991 -0.187625 4 6 0 -0.737329 -1.504515 0.520398 5 1 0 -0.794483 2.600313 0.476059 6 1 0 0.047968 1.108886 1.180286 7 1 0 -2.320782 1.183604 -0.841952 8 1 0 -2.321813 -1.181396 -0.842205 9 1 0 -0.796857 -2.599717 0.475628 10 1 0 0.046889 -1.109176 1.180179 11 6 0 2.184885 -0.664101 -0.343765 12 6 0 2.185357 0.662262 -0.344043 13 1 0 1.503241 -1.256923 -0.970525 14 1 0 2.860147 -1.258057 0.287448 15 1 0 2.861041 1.256002 0.286922 16 1 0 1.504132 1.255305 -0.971048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 1.449383 0.000000 4 C 3.009565 2.478971 1.335397 0.000000 5 H 1.097732 2.130003 3.474730 4.105465 0.000000 6 H 1.098454 2.143244 2.794337 2.807492 1.852029 7 H 2.114636 1.105345 2.156288 3.404307 2.464510 8 H 3.404307 2.156288 1.105345 2.114636 4.286244 9 H 4.105466 3.474731 2.130003 1.097732 5.200031 10 H 2.807491 2.794337 2.143244 1.098454 3.868334 11 C 3.739464 3.994506 3.746174 3.161077 4.495013 12 C 3.160996 3.746063 3.994439 3.739555 3.648020 13 H 3.855638 3.729234 3.203969 2.702649 4.717034 14 H 4.541030 4.865179 4.475155 3.613426 5.317793 15 H 3.613155 4.474911 4.865136 4.541281 3.899461 16 H 2.702845 3.203855 3.728979 3.855537 3.030972 6 7 8 9 10 6 H 0.000000 7 H 3.115446 0.000000 8 H 3.866746 2.365000 0.000000 9 H 3.868334 4.286244 2.464510 0.000000 10 H 2.218063 3.866746 3.115446 1.852029 0.000000 11 C 3.167433 4.895227 4.563592 3.648123 2.662992 12 C 2.662984 4.563442 4.895081 4.495104 3.167694 13 H 3.512956 4.538266 3.827952 3.030662 2.601599 14 H 3.782583 5.837747 5.304216 3.899891 2.955259 15 H 2.955186 5.303856 5.837621 5.318120 3.783045 16 H 2.601940 3.827764 4.537838 4.716845 3.513134 11 12 13 14 15 11 C 0.000000 12 C 1.326363 0.000000 13 H 1.099502 2.130969 0.000000 14 H 1.098723 2.131138 1.850323 0.000000 15 H 2.131137 1.098723 3.120830 2.514059 0.000000 16 H 2.130969 1.099502 2.512228 3.120830 1.850322 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): 4.2789799 2.1418542 1.5625432 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 133.0542105295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.765579035766E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000267632 -0.000044660 -0.000306530 2 6 -0.000633620 0.000040898 0.000223887 3 6 -0.000633373 -0.000040279 0.000223549 4 6 -0.000267701 0.000044881 -0.000306120 5 1 -0.000021003 -0.000002316 -0.000022078 6 1 -0.000020444 0.000007193 -0.000080272 7 1 -0.000058397 -0.000009728 0.000078933 8 1 -0.000058405 0.000009700 0.000078719 9 1 -0.000020977 0.000002334 -0.000022095 10 1 -0.000020410 -0.000007101 -0.000080043 11 6 0.000856383 -0.000265627 0.000099931 12 6 0.000856419 0.000264853 0.000100109 13 1 0.000208906 0.000150741 0.000342581 14 1 -0.000064262 0.000154723 -0.000336754 15 1 -0.000064336 -0.000154795 -0.000336580 16 1 0.000208852 -0.000150816 0.000342764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856419 RMS 0.000272109 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 = 0.188318542 at pt 138 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.97598 # 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 -0.740671 1.505041 0.515856 2 6 0 -1.568714 0.725407 -0.183954 3 6 0 -1.569361 -0.723996 -0.184090 4 6 0 -0.742066 -1.504500 0.515635 5 1 0 -0.799286 2.600308 0.471493 6 1 0 0.049134 1.108842 1.168437 7 1 0 -2.338930 1.183607 -0.830943 8 1 0 -2.339938 -1.181387 -0.831221 9 1 0 -0.801654 -2.599706 0.471060 10 1 0 0.048036 -1.109128 1.168359 11 6 0 2.200596 -0.664096 -0.342306 12 6 0 2.201066 0.662242 -0.342577 13 1 0 1.496997 -1.256784 -0.944595 14 1 0 2.898126 -1.258123 0.264123 15 1 0 2.899017 1.256022 0.263609 16 1 0 1.497885 1.255183 -0.945104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 1.449402 0.000000 4 C 3.009540 2.478962 1.335372 0.000000 5 H 1.097731 2.129996 3.474737 4.105443 0.000000 6 H 1.098466 2.143226 2.794307 2.807437 1.852031 7 H 2.114620 1.105339 2.156294 3.404286 2.464525 8 H 3.404286 2.156294 1.105339 2.114620 4.286244 9 H 4.105444 3.474737 2.129996 1.097731 5.200014 10 H 2.807436 2.794306 2.143225 1.098466 3.868267 11 C 3.754017 4.020384 3.773751 3.178302 4.507537 12 C 3.178212 3.773644 4.020309 3.754107 3.663458 13 H 3.842883 3.729108 3.203870 2.684593 4.706951 14 H 4.575946 4.907935 4.521573 3.657179 5.348023 15 H 3.656907 4.521336 4.907881 4.576186 3.940529 16 H 2.684765 3.203754 3.728845 3.842784 3.015477 6 7 8 9 10 6 H 0.000000 7 H 3.115439 0.000000 8 H 3.866710 2.364994 0.000000 9 H 3.868268 4.286244 2.464525 0.000000 10 H 2.217970 3.866710 3.115439 1.852031 0.000000 11 C 3.170874 4.925451 4.595985 3.663558 2.667148 12 C 2.667100 4.595855 4.925287 4.507619 3.171154 13 H 3.486746 4.547831 3.839350 3.015181 2.566294 14 H 3.812750 5.881154 5.351914 3.940944 2.993803 15 H 2.993694 5.351577 5.881008 5.348330 3.813214 16 H 2.566583 3.839180 4.547387 4.706758 3.486941 11 12 13 14 15 11 C 0.000000 12 C 1.326338 0.000000 13 H 1.099583 2.130915 0.000000 14 H 1.098714 2.131145 1.850449 0.000000 15 H 2.131144 1.098714 3.120835 2.514145 0.000000 16 H 2.130915 1.099582 2.511968 3.120835 1.850448 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): 4.2935470 2.1158954 1.5467990 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 132.9134708210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.764091130749E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000286942 -0.000038147 -0.000260899 2 6 -0.000600369 0.000033988 0.000200385 3 6 -0.000600121 -0.000033394 0.000200040 4 6 -0.000287008 0.000038381 -0.000260484 5 1 -0.000022523 -0.000001982 -0.000019098 6 1 -0.000021677 0.000005307 -0.000066762 7 1 -0.000055363 -0.000007883 0.000067642 8 1 -0.000055373 0.000007855 0.000067428 9 1 -0.000022498 0.000002002 -0.000019115 10 1 -0.000021642 -0.000005220 -0.000066538 11 6 0.000845512 -0.000261359 0.000077209 12 6 0.000845528 0.000260589 0.000077396 13 1 0.000221714 0.000147538 0.000324684 14 1 -0.000080424 0.000152831 -0.000323464 15 1 -0.000080484 -0.000152868 -0.000323283 16 1 0.000221670 -0.000147637 0.000324858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845528 RMS 0.000263518 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 = 0.195511508 at pt 137 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.22538 # 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 -0.746071 1.505008 0.511684 2 6 0 -1.580394 0.725420 -0.180633 3 6 0 -1.581035 -0.724000 -0.180775 4 6 0 -0.747469 -1.504460 0.511470 5 1 0 -0.804667 2.600280 0.467452 6 1 0 0.048834 1.108748 1.158016 7 1 0 -2.356170 1.183622 -0.820933 8 1 0 -2.357155 -1.181391 -0.821238 9 1 0 -0.807027 -2.599672 0.467017 10 1 0 0.047716 -1.109030 1.157966 11 6 0 2.216842 -0.664090 -0.341234 12 6 0 2.217310 0.662222 -0.341498 13 1 0 1.492729 -1.256664 -0.918922 14 1 0 2.935236 -1.258176 0.240222 15 1 0 2.936124 1.256030 0.239722 16 1 0 1.493614 1.255077 -0.919418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 1.449421 0.000000 4 C 3.009468 2.478939 1.335348 0.000000 5 H 1.097730 2.129992 3.474736 4.105375 0.000000 6 H 1.098473 2.143201 2.794245 2.807308 1.852029 7 H 2.114610 1.105333 2.156307 3.404263 2.464553 8 H 3.404263 2.156307 1.105333 2.114610 4.286254 9 H 4.105375 3.474736 2.129992 1.097730 5.199953 10 H 2.807307 2.794244 2.143200 1.098472 3.868120 11 C 3.769789 4.046670 3.801737 3.196946 4.521018 12 C 3.196848 3.801636 4.046587 3.769878 3.680057 13 H 3.832191 3.730659 3.205716 2.669440 4.698518 14 H 4.610954 4.950020 4.567197 3.700885 5.378308 15 H 3.700610 4.566967 4.949956 4.611184 3.981506 16 H 2.669589 3.205599 3.730389 3.832093 3.002512 6 7 8 9 10 6 H 0.000000 7 H 3.115428 0.000000 8 H 3.866648 2.365013 0.000000 9 H 3.868121 4.286254 2.464553 0.000000 10 H 2.217779 3.866648 3.115428 1.852028 0.000000 11 C 3.176628 4.955461 4.628116 3.680153 2.674076 12 C 2.673989 4.628006 4.955279 4.521091 3.176927 13 H 3.463189 4.558357 3.851859 3.002228 2.534428 14 H 3.843955 5.923463 5.398333 3.981907 3.033525 15 H 3.033381 5.398019 5.923298 5.378595 3.844423 16 H 2.534666 3.851706 4.557898 4.698323 3.463401 11 12 13 14 15 11 C 0.000000 12 C 1.326312 0.000000 13 H 1.099640 2.130858 0.000000 14 H 1.098690 2.131136 1.850526 0.000000 15 H 2.131136 1.098690 3.120814 2.514206 0.000000 16 H 2.130859 1.099639 2.511741 3.120814 1.850525 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): 4.3070655 2.0893960 1.5309096 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 132.7647689507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.762673203627E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000303806 -0.000031674 -0.000214531 2 6 -0.000567692 0.000027071 0.000176390 3 6 -0.000567447 -0.000026511 0.000176053 4 6 -0.000303855 0.000031924 -0.000214143 5 1 -0.000024019 -0.000001670 -0.000015855 6 1 -0.000022658 0.000003730 -0.000054131 7 1 -0.000052544 -0.000006133 0.000056634 8 1 -0.000052552 0.000006110 0.000056433 9 1 -0.000023994 0.000001692 -0.000015872 10 1 -0.000022627 -0.000003650 -0.000053925 11 6 0.000832932 -0.000248974 0.000053524 12 6 0.000832968 0.000248210 0.000053691 13 1 0.000226174 0.000139914 0.000299160 14 1 -0.000088485 0.000145924 -0.000301456 15 1 -0.000088532 -0.000145941 -0.000301284 16 1 0.000226137 -0.000140024 0.000299313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832968 RMS 0.000253489 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197038489 at pt 91 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.47476 # 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 -0.752130 1.504952 0.508139 2 6 0 -1.591934 0.725434 -0.177554 3 6 0 -1.592568 -0.724005 -0.177702 4 6 0 -0.753529 -1.504398 0.507932 5 1 0 -0.810649 2.600231 0.463998 6 1 0 0.047120 1.108611 1.149042 7 1 0 -2.372513 1.183650 -0.811968 8 1 0 -2.373476 -1.181408 -0.812299 9 1 0 -0.813001 -2.599616 0.463560 10 1 0 0.045983 -1.108887 1.149020 11 6 0 2.233611 -0.664085 -0.340562 12 6 0 2.234078 0.662201 -0.340820 13 1 0 1.490508 -1.256562 -0.893793 14 1 0 2.971344 -1.258216 0.216045 15 1 0 2.972231 1.256027 0.215557 16 1 0 1.491392 1.254988 -0.894277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 C 2.478904 1.449439 0.000000 4 C 3.009350 2.478903 1.335325 0.000000 5 H 1.097729 2.129991 3.474726 4.105261 0.000000 6 H 1.098474 2.143171 2.794156 2.807111 1.852022 7 H 2.114606 1.105327 2.156328 3.404239 2.464592 8 H 3.404239 2.156329 1.105326 2.114606 4.286275 9 H 4.105262 3.474726 2.129991 1.097729 5.199848 10 H 2.807110 2.794155 2.143170 1.098473 3.867897 11 C 3.786775 4.073344 3.830112 3.216997 4.535482 12 C 3.216893 3.830016 4.073254 3.786863 3.697845 13 H 3.823715 3.734000 3.209636 2.657434 4.691884 14 H 4.645931 4.991322 4.611910 3.744394 5.408564 15 H 3.744119 4.611688 4.991249 4.646150 4.022286 16 H 2.657563 3.209520 3.733725 3.823620 2.992320 6 7 8 9 10 6 H 0.000000 7 H 3.115416 0.000000 8 H 3.866565 2.365057 0.000000 9 H 3.867898 4.286275 2.464592 0.000000 10 H 2.217497 3.866565 3.115415 1.852021 0.000000 11 C 3.184668 4.985251 4.659979 3.697936 2.683732 12 C 2.683608 4.659890 4.985052 4.535545 3.184986 13 H 3.442468 4.569930 3.865573 2.992048 2.506301 14 H 3.876007 5.964590 5.443389 4.022671 3.074163 15 H 3.073987 5.443100 5.964407 5.408832 3.876479 16 H 2.506492 3.865440 4.569458 4.691686 3.442699 11 12 13 14 15 11 C 0.000000 12 C 1.326287 0.000000 13 H 1.099680 2.130805 0.000000 14 H 1.098660 2.131117 1.850573 0.000000 15 H 2.131117 1.098659 3.120779 2.514243 0.000000 16 H 2.130806 1.099679 2.511550 3.120780 1.850572 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): 4.3194261 2.0624225 1.5149053 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 132.6079730379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.761324911325E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=4.72D-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 -0.000315915 -0.000025739 -0.000171352 2 6 -0.000535473 0.000020759 0.000153276 3 6 -0.000535230 -0.000020239 0.000152955 4 6 -0.000315941 0.000026008 -0.000171008 5 1 -0.000025203 -0.000001390 -0.000012719 6 1 -0.000023358 0.000002491 -0.000042967 7 1 -0.000049793 -0.000004597 0.000046579 8 1 -0.000049794 0.000004580 0.000046396 9 1 -0.000025176 0.000001414 -0.000012738 10 1 -0.000023335 -0.000002419 -0.000042783 11 6 0.000815876 -0.000233197 0.000031586 12 6 0.000815963 0.000232447 0.000031720 13 1 0.000225030 0.000130664 0.000271970 14 1 -0.000091302 0.000136736 -0.000276578 15 1 -0.000091341 -0.000136748 -0.000276431 16 1 0.000224992 -0.000130769 0.000272093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815963 RMS 0.000242748 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 = 0.194754840 at pt 91 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72414 # 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 -0.758783 1.504877 0.505205 2 6 0 -1.603309 0.725447 -0.174726 3 6 0 -1.603937 -0.724009 -0.174881 4 6 0 -0.760184 -1.504315 0.505004 5 1 0 -0.817187 2.600163 0.461131 6 1 0 0.044116 1.108437 1.141463 7 1 0 -2.387982 1.183688 -0.804040 8 1 0 -2.388922 -1.181436 -0.804398 9 1 0 -0.819530 -2.599541 0.460690 10 1 0 0.042961 -1.108706 1.141468 11 6 0 2.250818 -0.664081 -0.340266 12 6 0 2.251286 0.662181 -0.340518 13 1 0 1.490131 -1.256478 -0.869215 14 1 0 3.006459 -1.258245 0.191684 15 1 0 3.007346 1.256014 0.191206 16 1 0 1.491016 1.254914 -0.869690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478857 1.449455 0.000000 4 C 3.009192 2.478856 1.335305 0.000000 5 H 1.097728 2.129992 3.474709 4.105108 0.000000 6 H 1.098470 2.143139 2.794046 2.806858 1.852010 7 H 2.114609 1.105321 2.156357 3.404216 2.464641 8 H 3.404216 2.156357 1.105320 2.114609 4.286305 9 H 4.105108 3.474709 2.129992 1.097728 5.199704 10 H 2.806856 2.794046 2.143138 1.098469 3.867612 11 C 3.804852 4.100303 3.858767 3.238303 4.550844 12 C 3.238194 3.858677 4.100208 3.804939 3.716711 13 H 3.817292 3.738945 3.215412 2.648361 4.686919 14 H 4.680831 5.031823 4.655698 3.787653 5.438766 15 H 3.787381 4.655485 5.031743 4.681043 4.062837 16 H 2.648474 3.215301 3.738667 3.817202 2.984724 6 7 8 9 10 6 H 0.000000 7 H 3.115404 0.000000 8 H 3.866467 2.365125 0.000000 9 H 3.867614 4.286304 2.464642 0.000000 10 H 2.217144 3.866466 3.115404 1.852009 0.000000 11 C 3.194820 5.014759 4.691510 3.716796 2.695897 12 C 2.695739 4.691442 5.014543 4.550898 3.195156 13 H 3.424413 4.582403 3.880320 2.984459 2.481730 14 H 3.908802 6.004539 5.487095 4.063204 3.115569 15 H 3.115365 5.486830 6.004340 5.439017 3.909281 16 H 2.481877 3.880207 4.581920 4.686722 3.424664 11 12 13 14 15 11 C 0.000000 12 C 1.326262 0.000000 13 H 1.099712 2.130758 0.000000 14 H 1.098633 2.131094 1.850611 0.000000 15 H 2.131094 1.098633 3.120745 2.514259 0.000000 16 H 2.130759 1.099712 2.511393 3.120745 1.850610 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): 4.3306296 2.0351593 1.4988648 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 132.4441931256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000395 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) = 0.760043434296E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000322591 -0.000020599 -0.000133509 2 6 -0.000503557 0.000015412 0.000131858 3 6 -0.000503318 -0.000014935 0.000131552 4 6 -0.000322597 0.000020880 -0.000133216 5 1 -0.000025934 -0.000001147 -0.000009939 6 1 -0.000023806 0.000001547 -0.000033418 7 1 -0.000046987 -0.000003327 0.000037791 8 1 -0.000046981 0.000003316 0.000037626 9 1 -0.000025906 0.000001172 -0.000009959 10 1 -0.000023790 -0.000001483 -0.000033255 11 6 0.000793372 -0.000218781 0.000013094 12 6 0.000793529 0.000218055 0.000013184 13 1 0.000222322 0.000122456 0.000247897 14 1 -0.000092997 0.000128139 -0.000253906 15 1 -0.000093036 -0.000128156 -0.000253789 16 1 0.000222279 -0.000122548 0.000247989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793529 RMS 0.000232043 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 = 0.191792086 at pt 137 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97354 # 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 -0.765944 1.504785 0.502840 2 6 0 -1.614488 0.725459 -0.172155 3 6 0 -1.615109 -0.724012 -0.172316 4 6 0 -0.767345 -1.504216 0.502645 5 1 0 -0.824200 2.600080 0.458810 6 1 0 0.039964 1.108238 1.135200 7 1 0 -2.402600 1.183736 -0.797120 8 1 0 -2.403518 -1.181474 -0.797504 9 1 0 -0.826535 -2.599451 0.458364 10 1 0 0.038792 -1.108500 1.135232 11 6 0 2.268351 -0.664077 -0.340300 12 6 0 2.268821 0.662161 -0.340548 13 1 0 1.491252 -1.256405 -0.844983 14 1 0 3.040683 -1.258268 0.167041 15 1 0 3.041574 1.255995 0.166570 16 1 0 1.492142 1.254852 -0.845451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 1.449471 0.000000 4 C 3.009002 2.478801 1.335288 0.000000 5 H 1.097726 2.129994 3.474686 4.104924 0.000000 6 H 1.098461 2.143107 2.793923 2.806562 1.851993 7 H 2.114619 1.105315 2.156392 3.404193 2.464698 8 H 3.404194 2.156392 1.105315 2.114618 4.286341 9 H 4.104924 3.474686 2.129994 1.097726 5.199531 10 H 2.806561 2.793922 2.143106 1.098460 3.867282 11 C 3.823845 4.127410 3.887554 3.260650 4.566965 12 C 3.260539 3.887473 4.127310 3.823934 3.736480 13 H 3.812575 3.745143 3.222639 2.641736 4.683340 14 H 4.715679 5.071571 4.698616 3.830692 5.468940 15 H 3.830426 4.698415 5.071486 4.715885 4.103191 16 H 2.641838 3.222535 3.744866 3.812492 2.979292 6 7 8 9 10 6 H 0.000000 7 H 3.115394 0.000000 8 H 3.866359 2.365210 0.000000 9 H 3.867283 4.286341 2.464698 0.000000 10 H 2.216738 3.866358 3.115393 1.851992 0.000000 11 C 3.206854 5.043895 4.722615 3.736556 2.710284 12 C 2.710096 4.722570 5.043664 4.567012 3.207210 13 H 3.408651 4.595504 3.895780 2.979030 2.460237 14 H 3.942334 6.043370 5.529518 4.103536 3.157716 15 H 3.157489 5.529281 6.043155 5.469174 3.942821 16 H 2.460345 3.895691 4.595013 4.683144 3.408924 11 12 13 14 15 11 C 0.000000 12 C 1.326239 0.000000 13 H 1.099745 2.130719 0.000000 14 H 1.098615 2.131072 1.850657 0.000000 15 H 2.131072 1.098615 3.120719 2.514263 0.000000 16 H 2.130720 1.099745 2.511257 3.120719 1.850656 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): 4.3407422 2.0078291 1.4828816 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 132.2751381326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.758825179581E-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=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 -0.000324446 -0.000016263 -0.000101260 2 6 -0.000471885 0.000011085 0.000112300 3 6 -0.000471646 -0.000010649 0.000112006 4 6 -0.000324436 0.000016547 -0.000101015 5 1 -0.000026218 -0.000000936 -0.000007593 6 1 -0.000024056 0.000000831 -0.000025317 7 1 -0.000044063 -0.000002313 0.000030229 8 1 -0.000044050 0.000002307 0.000030080 9 1 -0.000026188 0.000000962 -0.000007615 10 1 -0.000024048 -0.000000773 -0.000025173 11 6 0.000765990 -0.000208774 -0.000001541 12 6 0.000766222 0.000208080 -0.000001501 13 1 0.000221409 0.000116918 0.000229252 14 1 -0.000096951 0.000122033 -0.000236127 15 1 -0.000096994 -0.000122060 -0.000236040 16 1 0.000221359 -0.000116994 0.000229316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766222 RMS 0.000221876 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 = 0.191267925 at pt 68 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.22295 # 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 -0.773531 1.504684 0.501001 2 6 0 -1.625437 0.725470 -0.169845 3 6 0 -1.626053 -0.724015 -0.170012 4 6 0 -0.774932 -1.504107 0.500811 5 1 0 -0.831607 2.599987 0.456981 6 1 0 0.034781 1.108024 1.130193 7 1 0 -2.416378 1.183790 -0.791186 8 1 0 -2.417275 -1.181519 -0.791596 9 1 0 -0.833931 -2.599350 0.456529 10 1 0 0.033593 -1.108279 1.130250 11 6 0 2.286095 -0.664074 -0.340617 12 6 0 2.286569 0.662142 -0.340863 13 1 0 1.493512 -1.256338 -0.820780 14 1 0 3.074146 -1.258289 0.141900 15 1 0 3.075043 1.255974 0.141434 16 1 0 1.494409 1.254794 -0.821246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 1.449485 0.000000 4 C 3.008791 2.478740 1.335273 0.000000 5 H 1.097725 2.129998 3.474659 4.104719 0.000000 6 H 1.098448 2.143075 2.793791 2.806240 1.851971 7 H 2.114632 1.105310 2.156430 3.404173 2.464759 8 H 3.404173 2.156430 1.105309 2.114632 4.286383 9 H 4.104720 3.474659 2.129998 1.097725 5.199338 10 H 2.806239 2.793790 2.143074 1.098447 3.866924 11 C 3.843585 4.154526 3.916325 3.283831 4.583702 12 C 3.283720 3.916254 4.154423 3.843675 3.756969 13 H 3.809177 3.752216 3.230875 2.637013 4.680822 14 H 4.750535 5.110633 4.740739 3.873583 5.499134 15 H 3.873327 4.740553 5.110543 4.750737 4.143411 16 H 2.637107 3.230782 3.751943 3.809105 2.975526 6 7 8 9 10 6 H 0.000000 7 H 3.115384 0.000000 8 H 3.866246 2.365310 0.000000 9 H 3.866925 4.286383 2.464759 0.000000 10 H 2.216303 3.866246 3.115383 1.851970 0.000000 11 C 3.220564 5.072561 4.753191 3.757034 2.726635 12 C 2.726420 4.753169 5.072316 4.583742 3.220942 13 H 3.394761 4.608942 3.911612 2.975264 2.441272 14 H 3.976669 6.081139 5.570728 4.143731 3.200672 15 H 3.200426 5.570520 6.080910 5.499353 3.977168 16 H 2.441345 3.911547 4.608446 4.680631 3.395060 11 12 13 14 15 11 C 0.000000 12 C 1.326217 0.000000 13 H 1.099782 2.130686 0.000000 14 H 1.098607 2.131055 1.850719 0.000000 15 H 2.131055 1.098607 3.120706 2.514263 0.000000 16 H 2.130687 1.099782 2.511132 3.120706 1.850718 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): 4.3498407 1.9806360 1.4670419 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 132.1025484345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.757666658561E-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=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 -0.000322642 -0.000012599 -0.000073700 2 6 -0.000440488 0.000007639 0.000094317 3 6 -0.000440249 -0.000007243 0.000094030 4 6 -0.000322623 0.000012881 -0.000073494 5 1 -0.000026148 -0.000000755 -0.000005624 6 1 -0.000024175 0.000000279 -0.000018378 7 1 -0.000041020 -0.000001512 0.000023672 8 1 -0.000041000 0.000001509 0.000023536 9 1 -0.000026118 0.000000781 -0.000005648 10 1 -0.000024175 -0.000000228 -0.000018250 11 6 0.000735035 -0.000204274 -0.000012805 12 6 0.000735344 0.000203618 -0.000012813 13 1 0.000224162 0.000114581 0.000216204 14 1 -0.000104974 0.000119133 -0.000223675 15 1 -0.000105028 -0.000119170 -0.000223615 16 1 0.000224099 -0.000114641 0.000216244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735344 RMS 0.000212526 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 = 0.194991994 at pt 137 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.47237 # 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 -0.781479 1.504577 0.499662 2 6 0 -1.636123 0.725481 -0.167807 3 6 0 -1.636732 -0.724018 -0.167981 4 6 0 -0.782880 -1.503991 0.499476 5 1 0 -0.839336 2.599889 0.455604 6 1 0 0.028649 1.107805 1.126411 7 1 0 -2.429305 1.183848 -0.786239 8 1 0 -2.430180 -1.181570 -0.786677 9 1 0 -0.841651 -2.599244 0.455146 10 1 0 0.027445 -1.108051 1.126495 11 6 0 2.303956 -0.664071 -0.341180 12 6 0 2.304433 0.662124 -0.341425 13 1 0 1.496615 -1.256272 -0.796277 14 1 0 3.106952 -1.258310 0.116006 15 1 0 3.107858 1.255953 0.115542 16 1 0 1.497521 1.254739 -0.796742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 1.449499 0.000000 4 C 3.008569 2.478676 1.335260 0.000000 5 H 1.097724 2.130003 3.474630 4.104503 0.000000 6 H 1.098431 2.143044 2.793656 2.805906 1.851944 7 H 2.114649 1.105305 2.156471 3.404154 2.464822 8 H 3.404154 2.156472 1.105305 2.114649 4.286429 9 H 4.104503 3.474630 2.130004 1.097724 5.199134 10 H 2.805905 2.793656 2.143043 1.098430 3.866552 11 C 3.863930 4.181522 3.944947 3.307676 4.600933 12 C 3.307568 3.944888 4.181418 3.864024 3.778025 13 H 3.806764 3.759835 3.239739 2.633712 4.679086 14 H 4.785460 5.149052 4.782118 3.916402 5.529396 15 H 3.916159 4.781949 5.148961 4.785660 4.183557 16 H 2.633803 3.239659 3.759568 3.806705 2.972995 6 7 8 9 10 6 H 0.000000 7 H 3.115374 0.000000 8 H 3.866132 2.365418 0.000000 9 H 3.866553 4.286429 2.464822 0.000000 10 H 2.215856 3.866132 3.115373 1.851943 0.000000 11 C 3.235798 5.100651 4.783127 3.778077 2.744756 12 C 2.744516 4.783131 5.100394 4.600967 3.236199 13 H 3.382382 4.622460 3.927516 2.972730 2.424352 14 H 4.011903 6.117870 5.610753 4.183848 3.244538 15 H 3.244276 5.610578 6.117628 5.529602 4.012416 16 H 2.424395 3.927480 4.621962 4.678903 3.382711 11 12 13 14 15 11 C 0.000000 12 C 1.326196 0.000000 13 H 1.099824 2.130658 0.000000 14 H 1.098609 2.131044 1.850798 0.000000 15 H 2.131044 1.098610 3.120704 2.514264 0.000000 16 H 2.130659 1.099824 2.511011 3.120704 1.850797 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): 4.3579775 1.9537442 1.4514169 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 131.9279042860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.756564647357E-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=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 -0.000318357 -0.000009498 -0.000049635 2 6 -0.000409437 0.000004892 0.000077535 3 6 -0.000409195 -0.000004535 0.000077247 4 6 -0.000318337 0.000009773 -0.000049456 5 1 -0.000025832 -0.000000600 -0.000003935 6 1 -0.000024254 -0.000000142 -0.000012345 7 1 -0.000037853 -0.000000880 0.000017885 8 1 -0.000037824 0.000000881 0.000017758 9 1 -0.000025800 0.000000625 -0.000003962 10 1 -0.000024265 0.000000186 -0.000012227 11 6 0.000701839 -0.000205080 -0.000021496 12 6 0.000702221 0.000204466 -0.000021550 13 1 0.000231202 0.000115283 0.000207763 14 1 -0.000117583 0.000119356 -0.000215702 15 1 -0.000117651 -0.000119401 -0.000215665 16 1 0.000231125 -0.000115328 0.000207784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702221 RMS 0.000204161 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 = 0.203847784 at pt 137 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72180 # 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 -0.789742 1.504467 0.498809 2 6 0 -1.646505 0.725491 -0.166056 3 6 0 -1.647107 -0.724020 -0.166237 4 6 0 -0.791144 -1.503874 0.498628 5 1 0 -0.847340 2.599789 0.454658 6 1 0 0.021615 1.107586 1.123862 7 1 0 -2.441349 1.183909 -0.782306 8 1 0 -2.442200 -1.181623 -0.782773 9 1 0 -0.849644 -2.599136 0.454193 10 1 0 0.020394 -1.107824 1.123972 11 6 0 2.321850 -0.664070 -0.341962 12 6 0 2.322334 0.662107 -0.342208 13 1 0 1.500344 -1.256203 -0.771179 14 1 0 3.139155 -1.258336 0.089113 15 1 0 3.140072 1.255936 0.088648 16 1 0 1.501263 1.254682 -0.771645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 1.449511 0.000000 4 C 3.008342 2.478612 1.335250 0.000000 5 H 1.097723 2.130010 3.474599 4.104283 0.000000 6 H 1.098410 2.143013 2.793522 2.805569 1.851914 7 H 2.114668 1.105300 2.156514 3.404137 2.464886 8 H 3.404137 2.156514 1.105300 2.114668 4.286477 9 H 4.104283 3.474600 2.130010 1.097723 5.198925 10 H 2.805568 2.793522 2.143013 1.098410 3.866178 11 C 3.884772 4.208284 3.973297 3.332055 4.618564 12 C 3.331951 3.973251 4.208179 3.884871 3.799531 13 H 3.805084 3.767751 3.248942 2.631476 4.677924 14 H 4.820494 5.186831 4.822758 3.959196 5.559756 15 H 3.958969 4.822609 5.186740 4.820694 4.223666 16 H 2.631568 3.248880 3.767494 3.805043 2.971374 6 7 8 9 10 6 H 0.000000 7 H 3.115364 0.000000 8 H 3.866020 2.365532 0.000000 9 H 3.866178 4.286477 2.464886 0.000000 10 H 2.215410 3.866020 3.115363 1.851913 0.000000 11 C 3.252458 5.128059 4.812311 3.799568 2.764522 12 C 2.764258 4.812342 5.127789 4.618593 3.252886 13 H 3.371249 4.635862 3.943267 2.971102 2.409121 14 H 4.048128 6.153532 5.649565 4.223925 3.289416 15 H 3.289142 5.649425 6.153278 5.559949 4.048660 16 H 2.409137 3.943261 4.635364 4.677751 3.371612 11 12 13 14 15 11 C 0.000000 12 C 1.326177 0.000000 13 H 1.099872 2.130633 0.000000 14 H 1.098620 2.131041 1.850893 0.000000 15 H 2.131041 1.098620 3.120713 2.514272 0.000000 16 H 2.130633 1.099872 2.510885 3.120713 1.850892 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): 4.3651688 1.9272789 1.4360649 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 131.7523644249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.755516109621E-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=2.09D-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=7.29D-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 -0.000312509 -0.000006914 -0.000028069 2 6 -0.000378774 0.000002723 0.000061655 3 6 -0.000378525 -0.000002402 0.000061360 4 6 -0.000312496 0.000007178 -0.000027911 5 1 -0.000025356 -0.000000472 -0.000002432 6 1 -0.000024392 -0.000000443 -0.000007054 7 1 -0.000034545 -0.000000396 0.000012710 8 1 -0.000034505 0.000000400 0.000012589 9 1 -0.000025324 0.000000497 -0.000002461 10 1 -0.000024413 0.000000481 -0.000006947 11 6 0.000667411 -0.000210486 -0.000028343 12 6 0.000667867 0.000209917 -0.000028440 13 1 0.000242479 0.000118597 0.000202601 14 1 -0.000134609 0.000122287 -0.000210941 15 1 -0.000134694 -0.000122338 -0.000210923 16 1 0.000242385 -0.000118629 0.000202606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667867 RMS 0.000196904 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 = 0.217804681 at pt 136 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97122 # 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 -0.798289 1.504358 0.498448 2 6 0 -1.656543 0.725501 -0.164614 3 6 0 -1.657138 -0.724022 -0.164803 4 6 0 -0.799691 -1.503757 0.498270 5 1 0 -0.855583 2.599688 0.454141 6 1 0 0.013699 1.107372 1.122572 7 1 0 -2.452460 1.183971 -0.779432 8 1 0 -2.453286 -1.181678 -0.779929 9 1 0 -0.857875 -2.599028 0.453666 10 1 0 0.012459 -1.107601 1.122710 11 6 0 2.339708 -0.664068 -0.342947 12 6 0 2.340199 0.662091 -0.343195 13 1 0 1.504567 -1.256129 -0.745242 14 1 0 3.170751 -1.258367 0.061008 15 1 0 3.171682 1.255924 0.060539 16 1 0 1.505500 1.254621 -0.745713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 1.449522 0.000000 4 C 3.008116 2.478548 1.335241 0.000000 5 H 1.097722 2.130017 3.474569 4.104064 0.000000 6 H 1.098387 2.142984 2.793391 2.805236 1.851880 7 H 2.114688 1.105297 2.156558 3.404123 2.464949 8 H 3.404123 2.156558 1.105297 2.114688 4.286527 9 H 4.104064 3.474569 2.130017 1.097722 5.198717 10 H 2.805236 2.793391 2.142983 1.098386 3.865809 11 C 3.906027 4.234704 4.001263 3.356866 4.636522 12 C 3.356767 4.001232 4.234599 3.906133 3.821394 13 H 3.803972 3.775791 3.258286 2.630066 4.677195 14 H 4.855644 5.223925 4.862614 4.001977 5.590215 15 H 4.001769 4.862489 5.223836 4.855848 4.263741 16 H 2.630162 3.258245 3.775548 3.803952 2.970449 6 7 8 9 10 6 H 0.000000 7 H 3.115353 0.000000 8 H 3.865912 2.365649 0.000000 9 H 3.865809 4.286527 2.464949 0.000000 10 H 2.214973 3.865912 3.115352 1.851879 0.000000 11 C 3.270484 5.154671 4.840626 3.821413 2.785849 12 C 2.785561 4.840686 5.154388 4.636547 3.270942 13 H 3.361183 4.649013 3.958705 2.970168 2.395348 14 H 4.085415 6.188041 5.687076 4.263963 3.335378 15 H 3.335093 5.686976 6.187775 5.590397 4.085970 16 H 2.395338 3.958734 4.648517 4.677036 3.361587 11 12 13 14 15 11 C 0.000000 12 C 1.326159 0.000000 13 H 1.099926 2.130608 0.000000 14 H 1.098637 2.131045 1.851002 0.000000 15 H 2.131045 1.098637 3.120731 2.514292 0.000000 16 H 2.130608 1.099925 2.510750 3.120731 1.851001 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): 4.3713982 1.9013373 1.4210352 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 131.5768230665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.754518161697E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.000305690 -0.000004879 -0.000008417 2 6 -0.000348512 0.000001100 0.000046554 3 6 -0.000348251 -0.000000817 0.000046244 4 6 -0.000305688 0.000005131 -0.000008267 5 1 -0.000024777 -0.000000374 -0.000001050 6 1 -0.000024685 -0.000000622 -0.000002445 7 1 -0.000031051 -0.000000054 0.000008082 8 1 -0.000030996 0.000000062 0.000007964 9 1 -0.000024743 0.000000400 -0.000001084 10 1 -0.000024724 0.000000653 -0.000002342 11 6 0.000632377 -0.000219687 -0.000033852 12 6 0.000632907 0.000219164 -0.000033994 13 1 0.000257662 0.000124063 0.000199448 14 1 -0.000155635 0.000127455 -0.000208141 15 1 -0.000155741 -0.000127511 -0.000208140 16 1 0.000257547 -0.000124083 0.000199439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632907 RMS 0.000190853 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 = 0.236592864 at pt 136 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.22064 # 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 -0.807096 1.504251 0.498587 2 6 0 -1.666195 0.725509 -0.163501 3 6 0 -1.666782 -0.724023 -0.163700 4 6 0 -0.808498 -1.503643 0.498413 5 1 0 -0.864042 2.599590 0.454060 6 1 0 0.004913 1.107165 1.122577 7 1 0 -2.462582 1.184034 -0.777665 8 1 0 -2.463380 -1.181734 -0.778197 9 1 0 -0.866322 -2.598922 0.453575 10 1 0 0.003652 -1.107386 1.122745 11 6 0 2.357466 -0.664067 -0.344122 12 6 0 2.357966 0.662076 -0.344374 13 1 0 1.509213 -1.256046 -0.718278 14 1 0 3.201684 -1.258406 0.031519 15 1 0 3.202633 1.255920 0.031043 16 1 0 1.510164 1.254553 -0.718757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 1.449533 0.000000 4 C 3.007894 2.478486 1.335234 0.000000 5 H 1.097721 2.130026 3.474539 4.103848 0.000000 6 H 1.098362 2.142955 2.793264 2.804913 1.851844 7 H 2.114709 1.105294 2.156602 3.404111 2.465011 8 H 3.404111 2.156602 1.105294 2.114708 4.286578 9 H 4.103848 3.474539 2.130026 1.097721 5.198513 10 H 2.804913 2.793264 2.142955 1.098361 3.865450 11 C 3.927622 4.260679 4.028736 3.382023 4.654746 12 C 3.381931 4.028723 4.260576 3.927737 3.843539 13 H 3.803326 3.783854 3.267652 2.629340 4.676820 14 H 4.890883 5.260246 4.901595 4.044711 5.620747 15 H 4.044526 4.901496 5.260161 4.891092 4.303747 16 H 2.629442 3.267637 3.783627 3.803333 2.970097 6 7 8 9 10 6 H 0.000000 7 H 3.115342 0.000000 8 H 3.865808 2.365768 0.000000 9 H 3.865449 4.286578 2.465010 0.000000 10 H 2.214552 3.865808 3.115341 1.851843 0.000000 11 C 3.289829 5.180376 4.867951 3.843538 2.808678 12 C 2.808364 4.868045 5.180079 4.654768 3.290324 13 H 3.352079 4.661831 3.973740 2.969802 2.382894 14 H 4.123794 6.221270 5.723151 4.303926 3.382453 15 H 3.382157 5.723096 6.220990 5.620919 4.124380 16 H 2.382859 3.973808 4.661339 4.676678 3.352532 11 12 13 14 15 11 C 0.000000 12 C 1.326143 0.000000 13 H 1.099983 2.130581 0.000000 14 H 1.098658 2.131057 1.851123 0.000000 15 H 2.131057 1.098658 3.120757 2.514326 0.000000 16 H 2.130582 1.099983 2.510599 3.120756 1.851122 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): 4.3766286 1.8759982 1.4063715 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 131.4019946335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.753568144473E-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=1.44D-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=7.20D-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 -0.000298194 -0.000003482 0.000009536 2 6 -0.000318632 0.000000053 0.000032266 3 6 -0.000318365 0.000000192 0.000031951 4 6 -0.000298198 0.000003724 0.000009668 5 1 -0.000024124 -0.000000311 0.000000242 6 1 -0.000025217 -0.000000664 0.000001470 7 1 -0.000027318 0.000000136 0.000004020 8 1 -0.000027251 -0.000000126 0.000003911 9 1 -0.000024090 0.000000338 0.000000213 10 1 -0.000025269 0.000000688 0.000001557 11 6 0.000597028 -0.000231959 -0.000038304 12 6 0.000597637 0.000231481 -0.000038480 13 1 0.000276337 0.000131269 0.000197197 14 1 -0.000180201 0.000134434 -0.000206205 15 1 -0.000180336 -0.000134496 -0.000206218 16 1 0.000276194 -0.000131276 0.000197175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597637 RMS 0.000186077 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 = 0.259808068 at pt 135 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47006 # 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 -0.816138 1.504147 0.499235 2 6 0 -1.675420 0.725517 -0.162738 3 6 0 -1.675999 -0.724025 -0.162946 4 6 0 -0.817541 -1.503531 0.499065 5 1 0 -0.872695 2.599494 0.454429 6 1 0 -0.004732 1.106968 1.123901 7 1 0 -2.471661 1.184096 -0.777047 8 1 0 -2.472430 -1.181791 -0.777614 9 1 0 -0.874962 -2.598819 0.453931 10 1 0 -0.006015 -1.107180 1.124100 11 6 0 2.375063 -0.664067 -0.345480 12 6 0 2.375574 0.662062 -0.345737 13 1 0 1.514265 -1.255952 -0.690149 14 1 0 3.231854 -1.258454 0.000521 15 1 0 3.232822 1.255923 0.000035 16 1 0 1.515235 1.254478 -0.690638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 C 2.478426 1.449542 0.000000 4 C 3.007679 2.478426 1.335230 0.000000 5 H 1.097720 2.130035 3.474510 4.103638 0.000000 6 H 1.098335 2.142929 2.793142 2.804600 1.851806 7 H 2.114731 1.105292 2.156646 3.404102 2.465071 8 H 3.404102 2.156646 1.105292 2.114730 4.286630 9 H 4.103638 3.474511 2.130035 1.097720 5.198313 10 H 2.804601 2.793142 2.142928 1.098334 3.865103 11 C 3.949489 4.286112 4.055616 3.407445 4.673180 12 C 3.407362 4.055622 4.286011 3.949616 3.865897 13 H 3.803099 3.791896 3.276991 2.629229 4.676761 14 H 4.926147 5.295671 4.939570 4.087323 5.651293 15 H 4.087162 4.939501 5.295590 4.926364 4.343607 16 H 2.629341 3.277004 3.791689 3.803137 2.970261 6 7 8 9 10 6 H 0.000000 7 H 3.115332 0.000000 8 H 3.865710 2.365887 0.000000 9 H 3.865102 4.286630 2.465071 0.000000 10 H 2.214148 3.865710 3.115331 1.851805 0.000000 11 C 3.310449 5.205064 4.894177 3.865875 2.832940 12 C 2.832602 4.894307 5.204753 4.673200 3.310982 13 H 3.343878 4.674290 3.988343 2.969952 2.371683 14 H 4.163255 6.253058 5.757623 4.343742 3.430613 15 H 3.430309 5.757616 6.252766 5.651455 4.163873 16 H 2.371626 3.988453 4.673804 4.676642 3.344384 11 12 13 14 15 11 C 0.000000 12 C 1.326128 0.000000 13 H 1.100045 2.130552 0.000000 14 H 1.098682 2.131077 1.851254 0.000000 15 H 2.131077 1.098683 3.120787 2.514377 0.000000 16 H 2.130552 1.100045 2.510431 3.120787 1.851253 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): 4.3808160 1.8513285 1.3921133 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 131.2284808922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.752663784858E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000290099 -0.000002820 0.000025705 2 6 -0.000289123 -0.000000351 0.000018980 3 6 -0.000288842 0.000000555 0.000018652 4 6 -0.000290118 0.000003053 0.000025837 5 1 -0.000023400 -0.000000290 0.000001450 6 1 -0.000026037 -0.000000559 0.000004633 7 1 -0.000023292 0.000000162 0.000000578 8 1 -0.000023207 -0.000000146 0.000000478 9 1 -0.000023363 0.000000316 0.000001417 10 1 -0.000026112 0.000000575 0.000004710 11 6 0.000561440 -0.000246655 -0.000041818 12 6 0.000562115 0.000246223 -0.000042034 13 1 0.000298016 0.000139837 0.000194887 14 1 -0.000207834 0.000142858 -0.000204158 15 1 -0.000207993 -0.000142917 -0.000204179 16 1 0.000297849 -0.000139841 0.000194861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562115 RMS 0.000182597 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 = 0.289245038 at pt 90 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.71947 # 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 -0.825394 1.504047 0.500397 2 6 0 -1.684182 0.725525 -0.162337 3 6 0 -1.684752 -0.724026 -0.162556 4 6 0 -0.826798 -1.503423 0.500231 5 1 0 -0.881523 2.599400 0.455257 6 1 0 -0.015214 1.106779 1.126548 7 1 0 -2.479652 1.184157 -0.777603 8 1 0 -2.480388 -1.181848 -0.778209 9 1 0 -0.883777 -2.598719 0.454746 10 1 0 -0.016522 -1.106982 1.126781 11 6 0 2.392443 -0.664067 -0.347011 12 6 0 2.392966 0.662048 -0.347274 13 1 0 1.519744 -1.255846 -0.660755 14 1 0 3.261124 -1.258513 -0.032069 15 1 0 3.262115 1.255935 -0.032567 16 1 0 1.520737 1.254393 -0.661257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 C 2.478368 1.449551 0.000000 4 C 3.007470 2.478369 1.335227 0.000000 5 H 1.097719 2.130046 3.474483 4.103435 0.000000 6 H 1.098307 2.142904 2.793026 2.804300 1.851767 7 H 2.114753 1.105291 2.156690 3.404096 2.465131 8 H 3.404096 2.156690 1.105291 2.114753 4.286683 9 H 4.103434 3.474483 2.130046 1.097720 5.198119 10 H 2.804301 2.793027 2.142904 1.098307 3.864770 11 C 3.971560 4.310910 4.081806 3.433053 4.691770 12 C 3.432980 4.081834 4.310813 3.971701 3.888402 13 H 3.803283 3.799921 3.286310 2.629723 4.677018 14 H 4.961339 5.330050 4.976383 4.129701 5.681770 15 H 4.129569 4.976347 5.329975 4.961566 4.383219 16 H 2.629848 3.286355 3.799737 3.803357 2.970943 6 7 8 9 10 6 H 0.000000 7 H 3.115323 0.000000 8 H 3.865618 2.366005 0.000000 9 H 3.864768 4.286683 2.465131 0.000000 10 H 2.213762 3.865619 3.115322 1.851766 0.000000 11 C 3.332279 5.228638 4.919199 3.888356 2.858558 12 C 2.858193 4.919369 5.228312 4.691789 3.332858 13 H 3.336548 4.686410 4.002541 2.970617 2.361687 14 H 4.203735 6.283229 5.790299 4.383302 3.479779 15 H 3.479465 5.790347 6.282922 5.681923 4.204394 16 H 2.361606 4.002697 4.685931 4.676924 3.337116 11 12 13 14 15 11 C 0.000000 12 C 1.326115 0.000000 13 H 1.100110 2.130518 0.000000 14 H 1.098709 2.131105 1.851393 0.000000 15 H 2.131106 1.098709 3.120821 2.514449 0.000000 16 H 2.130518 1.100109 2.510240 3.120821 1.851392 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): 4.3839177 1.8273854 1.3782960 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 131.0568024371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.751803412994E-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=1.44D-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 -0.000281298 -0.000002968 0.000039830 2 6 -0.000259983 -0.000000060 0.000006937 3 6 -0.000259691 0.000000219 0.000006605 4 6 -0.000281328 0.000003198 0.000039956 5 1 -0.000022597 -0.000000311 0.000002557 6 1 -0.000027139 -0.000000303 0.000006973 7 1 -0.000018965 0.000000013 -0.000002157 8 1 -0.000018857 0.000000009 -0.000002244 9 1 -0.000022558 0.000000338 0.000002526 10 1 -0.000027238 0.000000310 0.000007032 11 6 0.000525492 -0.000263211 -0.000044395 12 6 0.000526248 0.000262822 -0.000044644 13 1 0.000322199 0.000149448 0.000191686 14 1 -0.000238045 0.000152399 -0.000201144 15 1 -0.000238238 -0.000152460 -0.000201173 16 1 0.000321999 -0.000149443 0.000191654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526248 RMS 0.000180381 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 = 0.338529489 at pt 96 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96888 # 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 -0.834836 1.503949 0.502065 2 6 0 -1.692453 0.725532 -0.162305 3 6 0 -1.693013 -0.724027 -0.162534 4 6 0 -0.836242 -1.503318 0.501903 5 1 0 -0.890506 2.599310 0.456547 6 1 0 -0.026498 1.106599 1.130492 7 1 0 -2.486529 1.184218 -0.779328 8 1 0 -2.487230 -1.181905 -0.779977 9 1 0 -0.892745 -2.598621 0.456022 10 1 0 -0.027835 -1.106793 1.130760 11 6 0 2.409553 -0.664067 -0.348702 12 6 0 2.410089 0.662036 -0.348973 13 1 0 1.525710 -1.255727 -0.630042 14 1 0 3.289332 -1.258584 -0.066287 15 1 0 3.290349 1.255958 -0.066799 16 1 0 1.526728 1.254297 -0.630559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478314 1.449559 0.000000 4 C 3.007268 2.478314 1.335226 0.000000 5 H 1.097719 2.130057 3.474457 4.103238 0.000000 6 H 1.098280 2.142882 2.792916 2.804011 1.851728 7 H 2.114777 1.105290 2.156734 3.404093 2.465190 8 H 3.404092 2.156734 1.105290 2.114777 4.286736 9 H 4.103237 3.474457 2.130057 1.097719 5.197932 10 H 2.804012 2.792917 2.142881 1.098279 3.864449 11 C 3.993765 4.334995 4.107225 3.458765 4.710460 12 C 3.458702 4.107278 4.334902 3.993922 3.910986 13 H 3.803900 3.807984 3.295671 2.630859 4.677615 14 H 4.996337 5.363219 5.011864 4.171702 5.712070 15 H 4.171602 5.011865 5.363152 4.996577 4.422446 16 H 2.630998 3.295753 3.807828 3.804016 2.972184 6 7 8 9 10 6 H 0.000000 7 H 3.115315 0.000000 8 H 3.865532 2.366123 0.000000 9 H 3.864447 4.286736 2.465190 0.000000 10 H 2.213392 3.865533 3.115314 1.851727 0.000000 11 C 3.355237 5.251020 4.942938 3.910915 2.885424 12 C 2.885032 4.943151 5.250678 4.710480 3.355867 13 H 3.330077 4.698263 4.016419 2.971839 2.352893 14 H 4.245127 6.311599 5.820988 4.422474 3.529810 15 H 3.529489 5.821096 6.311277 5.712215 4.245831 16 H 2.352791 4.016625 4.697794 4.677552 3.330715 11 12 13 14 15 11 C 0.000000 12 C 1.326103 0.000000 13 H 1.100178 2.130479 0.000000 14 H 1.098736 2.131141 1.851537 0.000000 15 H 2.131142 1.098737 3.120857 2.514542 0.000000 16 H 2.130479 1.100177 2.510024 3.120857 1.851536 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): 4.3859042 1.8042159 1.3649491 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 130.8874058804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.750986201938E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000271555 -0.000003943 0.000051549 2 6 -0.000231252 0.000000938 -0.000003584 3 6 -0.000230949 -0.000000824 -0.000003921 4 6 -0.000271591 0.000004172 0.000051669 5 1 -0.000021702 -0.000000373 0.000003548 6 1 -0.000028455 0.000000096 0.000008431 7 1 -0.000014375 -0.000000308 -0.000004106 8 1 -0.000014241 0.000000337 -0.000004181 9 1 -0.000021660 0.000000400 0.000003515 10 1 -0.000028583 -0.000000099 0.000008477 11 6 0.000489014 -0.000281054 -0.000045974 12 6 0.000489844 0.000280709 -0.000046256 13 1 0.000348251 0.000159764 0.000186820 14 1 -0.000270268 0.000162738 -0.000196371 15 1 -0.000270495 -0.000162794 -0.000196402 16 1 0.000348019 -0.000159758 0.000186787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489844 RMS 0.000179326 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 = 0.374379458 at pt 100 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.21828 # 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 -0.844437 1.503855 0.504220 2 6 0 -1.700215 0.725538 -0.162636 3 6 0 -1.700764 -0.724028 -0.162878 4 6 0 -0.845845 -1.503217 0.504061 5 1 0 -0.899622 2.599222 0.458294 6 1 0 -0.038533 1.106426 1.135669 7 1 0 -2.492288 1.184278 -0.782189 8 1 0 -2.492950 -1.181962 -0.782883 9 1 0 -0.901847 -2.598527 0.457753 10 1 0 -0.039902 -1.106612 1.135977 11 6 0 2.426345 -0.664067 -0.350538 12 6 0 2.426897 0.662026 -0.350818 13 1 0 1.532249 -1.255593 -0.597990 14 1 0 3.316303 -1.258666 -0.102125 15 1 0 3.317348 1.255990 -0.102655 16 1 0 1.533296 1.254191 -0.598525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478261 1.449566 0.000000 4 C 3.007072 2.478262 1.335226 0.000000 5 H 1.097718 2.130069 3.474432 4.103047 0.000000 6 H 1.098252 2.142862 2.792812 2.803732 1.851689 7 H 2.114802 1.105291 2.156778 3.404092 2.465248 8 H 3.404091 2.156778 1.105291 2.114802 4.286790 9 H 4.103046 3.474432 2.130069 1.097718 5.197749 10 H 2.803735 2.792813 2.142862 1.098252 3.864140 11 C 4.016032 4.358303 4.131808 3.484500 4.729199 12 C 3.484450 4.131888 4.358216 4.016208 3.933589 13 H 3.805003 3.816181 3.305186 2.632710 4.678603 14 H 5.030997 5.395014 5.045838 4.213163 5.742072 15 H 4.213098 5.045881 5.394956 5.031252 4.461141 16 H 2.632868 3.305309 3.816056 3.805168 2.974066 6 7 8 9 10 6 H 0.000000 7 H 3.115309 0.000000 8 H 3.865452 2.366240 0.000000 9 H 3.864137 4.286790 2.465247 0.000000 10 H 2.213038 3.865454 3.115309 1.851688 0.000000 11 C 3.379213 5.272158 4.965340 3.933488 2.913408 12 C 2.912985 4.965602 5.271799 4.729220 3.379901 13 H 3.324464 4.709968 4.030116 2.973699 2.345313 14 H 4.287274 6.337996 5.849507 4.461107 3.580520 15 H 3.580190 5.849682 6.337656 5.742209 4.288032 16 H 2.345189 4.030378 4.709510 4.678576 3.325182 11 12 13 14 15 11 C 0.000000 12 C 1.326093 0.000000 13 H 1.100247 2.130434 0.000000 14 H 1.098764 2.131185 1.851686 0.000000 15 H 2.131186 1.098764 3.120894 2.514656 0.000000 16 H 2.130434 1.100245 2.509783 3.120893 1.851684 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): 4.3867628 1.7818536 1.3520942 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 130.7206456642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.750212395010E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.03D-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 -0.000260518 -0.000005678 0.000060466 2 6 -0.000203061 0.000002595 -0.000012279 3 6 -0.000202735 -0.000002530 -0.000012630 4 6 -0.000260565 0.000005908 0.000060589 5 1 -0.000020689 -0.000000470 0.000004376 6 1 -0.000029853 0.000000611 0.000008997 7 1 -0.000009616 -0.000000782 -0.000005237 8 1 -0.000009450 0.000000820 -0.000005297 9 1 -0.000020642 0.000000498 0.000004342 10 1 -0.000030015 -0.000000625 0.000009022 11 6 0.000451758 -0.000299641 -0.000046465 12 6 0.000452669 0.000299337 -0.000046786 13 1 0.000375484 0.000170467 0.000179617 14 1 -0.000303861 0.000173566 -0.000189133 15 1 -0.000304124 -0.000173617 -0.000189165 16 1 0.000375216 -0.000170460 0.000179584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452669 RMS 0.000179274 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 = 0.413093979 at pt 106 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46768 # 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 -0.854166 1.503763 0.506830 2 6 0 -1.707462 0.725543 -0.163316 3 6 0 -1.707998 -0.724030 -0.163572 4 6 0 -0.855576 -1.503118 0.506676 5 1 0 -0.908853 2.599136 0.460479 6 1 0 -0.051253 1.106260 1.141985 7 1 0 -2.496953 1.184337 -0.786118 8 1 0 -2.497570 -1.182019 -0.786865 9 1 0 -0.911060 -2.598435 0.459920 10 1 0 -0.052658 -1.106437 1.142336 11 6 0 2.442786 -0.664068 -0.352500 12 6 0 2.443355 0.662016 -0.352791 13 1 0 1.539472 -1.255443 -0.564616 14 1 0 3.341855 -1.258761 -0.139532 15 1 0 3.342934 1.256031 -0.140083 16 1 0 1.540552 1.254073 -0.565173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 C 2.478210 1.449573 0.000000 4 C 3.006882 2.478211 1.335228 0.000000 5 H 1.097717 2.130082 3.474407 4.102861 0.000000 6 H 1.098226 2.142844 2.792712 2.803463 1.851650 7 H 2.114827 1.105292 2.156821 3.404093 2.465304 8 H 3.404092 2.156821 1.105293 2.114827 4.286843 9 H 4.102860 3.474408 2.130082 1.097717 5.197572 10 H 2.803467 2.792714 2.142845 1.098225 3.863841 11 C 4.038296 4.380795 4.155514 3.510183 4.747939 12 C 3.510147 4.155624 4.380714 4.038494 3.956152 13 H 3.806668 3.824648 3.315011 2.635387 4.680053 14 H 5.065167 5.425277 5.078143 4.253907 5.771646 15 H 4.253882 5.078233 5.425229 5.065441 4.499144 16 H 2.635566 3.315181 3.824559 3.806888 2.976699 6 7 8 9 10 6 H 0.000000 7 H 3.115305 0.000000 8 H 3.865378 2.366357 0.000000 9 H 3.863838 4.286844 2.465303 0.000000 10 H 2.212697 3.865380 3.115305 1.851649 0.000000 11 C 3.404082 5.292036 4.986387 3.956018 2.942357 12 C 2.941900 4.986705 5.291655 4.747961 3.404836 13 H 3.319719 4.721686 4.043821 2.976307 2.338967 14 H 4.329987 6.362270 5.875697 4.499039 3.631681 15 H 3.631340 5.875949 6.361910 5.771774 4.330808 16 H 2.338820 4.044147 4.721241 4.680068 3.320529 11 12 13 14 15 11 C 0.000000 12 C 1.326084 0.000000 13 H 1.100315 2.130381 0.000000 14 H 1.098790 2.131236 1.851835 0.000000 15 H 2.131236 1.098791 3.120930 2.514792 0.000000 16 H 2.130381 1.100314 2.509517 3.120929 1.851833 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): 4.3865001 1.7603162 1.3397426 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 130.5567592304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.749483482193E-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=1.47D-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=3.05D-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=7.08D-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 -0.000247785 -0.000008027 0.000066236 2 6 -0.000175577 0.000004796 -0.000018911 3 6 -0.000175227 -0.000004785 -0.000019273 4 6 -0.000247834 0.000008265 0.000066355 5 1 -0.000019531 -0.000000592 0.000005004 6 1 -0.000031145 0.000001206 0.000008695 7 1 -0.000004836 -0.000001376 -0.000005549 8 1 -0.000004636 0.000001425 -0.000005584 9 1 -0.000019481 0.000000621 0.000004975 10 1 -0.000031345 -0.000001232 0.000008693 11 6 0.000413485 -0.000318434 -0.000045794 12 6 0.000414489 0.000318171 -0.000046149 13 1 0.000403125 0.000181246 0.000169500 14 1 -0.000338103 0.000184576 -0.000178820 15 1 -0.000338412 -0.000184625 -0.000178850 16 1 0.000402813 -0.000181235 0.000169471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414489 RMS 0.000180022 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 = 0.454549242 at pt 112 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.71707 # 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 -0.863995 1.503674 0.509853 2 6 0 -1.714202 0.725548 -0.164321 3 6 0 -1.714725 -0.724031 -0.164593 4 6 0 -0.865408 -1.503023 0.509703 5 1 0 -0.918178 2.599053 0.463075 6 1 0 -0.064578 1.106100 1.149315 7 1 0 -2.500570 1.184396 -0.791026 8 1 0 -2.501137 -1.182076 -0.791829 9 1 0 -0.920366 -2.598345 0.462495 10 1 0 -0.066024 -1.106268 1.149714 11 6 0 2.458854 -0.664070 -0.354567 12 6 0 2.459442 0.662007 -0.354871 13 1 0 1.547511 -1.255279 -0.529976 14 1 0 3.365817 -1.258866 -0.178417 15 1 0 3.366933 1.256081 -0.178992 16 1 0 1.548628 1.253946 -0.530556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 C 2.478162 1.449579 0.000000 4 C 3.006697 2.478163 1.335231 0.000000 5 H 1.097716 2.130094 3.474384 4.102680 0.000000 6 H 1.098200 2.142829 2.792618 2.803204 1.851612 7 H 2.114853 1.105294 2.156864 3.404096 2.465358 8 H 3.404095 2.156864 1.105294 2.114853 4.286897 9 H 4.102680 3.474384 2.130094 1.097716 5.197399 10 H 2.803208 2.792621 2.142830 1.098200 3.863553 11 C 4.060499 4.402457 4.178330 3.535749 4.766640 12 C 3.535729 4.178475 4.402383 4.060723 3.978631 13 H 3.808993 3.833556 3.325344 2.639031 4.682056 14 H 5.098691 5.453870 5.108634 4.293761 5.800661 15 H 4.293781 5.108778 5.453833 5.098986 4.536298 16 H 2.639235 3.325566 3.833509 3.809276 2.980226 6 7 8 9 10 6 H 0.000000 7 H 3.115303 0.000000 8 H 3.865308 2.366472 0.000000 9 H 3.863549 4.286898 2.465357 0.000000 10 H 2.212368 3.865310 3.115303 1.851611 0.000000 11 C 3.429704 5.310669 5.006100 3.978459 2.972106 12 C 2.971611 5.006480 5.310266 4.766664 3.430533 13 H 3.315865 4.733616 4.057768 2.979806 2.333893 14 H 4.373048 6.384303 5.899434 4.536115 3.683036 15 H 3.682685 5.899773 6.383919 5.800779 4.373940 16 H 2.333723 4.058163 4.733188 4.682118 3.316779 11 12 13 14 15 11 C 0.000000 12 C 1.326077 0.000000 13 H 1.100383 2.130321 0.000000 14 H 1.098815 2.131293 1.851984 0.000000 15 H 2.131293 1.098816 3.120964 2.514947 0.000000 16 H 2.130321 1.100381 2.509226 3.120962 1.851982 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): 4.3851418 1.7396030 1.3278937 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 130.3958398786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.748802299583E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=7.07D-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 -0.000232911 -0.000010785 0.000068566 2 6 -0.000149042 0.000007377 -0.000023289 3 6 -0.000148667 -0.000007421 -0.000023659 4 6 -0.000232963 0.000011034 0.000068686 5 1 -0.000018210 -0.000000727 0.000005404 6 1 -0.000032108 0.000001834 0.000007581 7 1 -0.000000228 -0.000002043 -0.000005067 8 1 0.000000010 0.000002103 -0.000005080 9 1 -0.000018152 0.000000758 0.000005373 10 1 -0.000032346 -0.000001873 0.000007553 11 6 0.000373980 -0.000336907 -0.000043882 12 6 0.000375067 0.000336683 -0.000044275 13 1 0.000430325 0.000191791 0.000156014 14 1 -0.000372189 0.000195471 -0.000164946 15 1 -0.000372539 -0.000195509 -0.000164970 16 1 0.000429974 -0.000191785 0.000155992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430325 RMS 0.000181339 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 = 0.498395595 at pt 120 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.96645 # OF POINTS ALONG THE PATH = 56 # 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 -0.873896 1.503587 0.513235 2 6 0 -1.720460 0.725553 -0.165619 3 6 0 -1.720967 -0.724032 -0.165908 4 6 0 -0.875313 -1.502930 0.513091 5 1 0 -0.927585 2.598972 0.466045 6 1 0 -0.078420 1.105946 1.157509 7 1 0 -2.503220 1.184453 -0.796790 8 1 0 -2.503728 -1.182133 -0.797657 9 1 0 -0.929750 -2.598259 0.465441 10 1 0 -0.079914 -1.106106 1.157962 11 6 0 2.474544 -0.664071 -0.356718 12 6 0 2.475155 0.662000 -0.357036 13 1 0 1.556514 -1.255101 -0.494158 14 1 0 3.388032 -1.258983 -0.218650 15 1 0 3.389191 1.256137 -0.219253 16 1 0 1.557674 1.253810 -0.494767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478115 1.449585 0.000000 4 C 3.006518 2.478116 1.335235 0.000000 5 H 1.097715 2.130106 3.474360 4.102505 0.000000 6 H 1.098176 2.142817 2.792528 2.802954 1.851575 7 H 2.114878 1.105296 2.156907 3.404100 2.465409 8 H 3.404098 2.156907 1.105296 2.114878 4.286948 9 H 4.102505 3.474361 2.130106 1.097715 5.197231 10 H 2.802959 2.792531 2.142817 1.098175 3.863276 11 C 4.082599 4.423306 4.200275 3.561150 4.785277 12 C 3.561150 4.200460 4.423240 4.082852 4.000995 13 H 3.812099 3.843110 3.336415 2.643814 4.684722 14 H 5.131422 5.480684 5.137200 4.332559 5.828995 15 H 4.332630 5.137405 5.480659 5.131742 4.572461 16 H 2.644048 3.336699 3.843110 3.812456 2.984817 6 7 8 9 10 6 H 0.000000 7 H 3.115301 0.000000 8 H 3.865243 2.366586 0.000000 9 H 3.863270 4.286950 2.465408 0.000000 10 H 2.212053 3.865246 3.115301 1.851574 0.000000 11 C 3.455933 5.328118 5.024541 4.000780 3.002483 12 C 3.001947 5.024993 5.327687 4.785304 3.456847 13 H 3.312939 4.745993 4.072224 2.984361 2.330150 14 H 4.416220 6.404020 5.920642 4.572186 3.734311 15 H 3.733947 5.921081 6.403609 5.829102 4.417194 16 H 2.329954 4.072700 4.745582 4.684838 3.313972 11 12 13 14 15 11 C 0.000000 12 C 1.326071 0.000000 13 H 1.100448 2.130253 0.000000 14 H 1.098838 2.131355 1.852128 0.000000 15 H 2.131355 1.098838 3.120993 2.515121 0.000000 16 H 2.130253 1.100446 2.508912 3.120991 1.852126 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): 4.3827330 1.7196919 1.3165333 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 130.2378099779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000218 0.000000 0.000052 Rot= 1.000000 0.000000 -0.000120 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) = 0.748173035986E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=3.16D-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 -0.000215470 -0.000013696 0.000067260 2 6 -0.000123753 0.000010128 -0.000025276 3 6 -0.000123347 -0.000010235 -0.000025656 4 6 -0.000215518 0.000013963 0.000067378 5 1 -0.000016694 -0.000000860 0.000005534 6 1 -0.000032497 0.000002439 0.000005757 7 1 0.000003986 -0.000002729 -0.000003868 8 1 0.000004273 0.000002805 -0.000003851 9 1 -0.000016628 0.000000893 0.000005505 10 1 -0.000032787 -0.000002496 0.000005693 11 6 0.000333065 -0.000354497 -0.000040687 12 6 0.000334253 0.000354310 -0.000041123 13 1 0.000456127 0.000201783 0.000138838 14 1 -0.000405166 0.000205916 -0.000147159 15 1 -0.000405568 -0.000205948 -0.000147173 16 1 0.000455726 -0.000201777 0.000138828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456127 RMS 0.000182971 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 = 0.000000690 at pt 27 Maximum DWI gradient std dev = 0.544834933 at pt 128 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21583 # OF POINTS ALONG THE PATH = 57 # 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 -0.883849 1.503504 0.516916 2 6 0 -1.726279 0.725556 -0.167167 3 6 0 -1.726766 -0.724034 -0.167477 4 6 0 -0.885269 -1.502841 0.516777 5 1 0 -0.937066 2.598895 0.469341 6 1 0 -0.092680 1.105801 1.166393 7 1 0 -2.505011 1.184508 -0.803267 8 1 0 -2.505449 -1.182189 -0.804210 9 1 0 -0.939203 -2.598175 0.468710 10 1 0 -0.094230 -1.105951 1.166909 11 6 0 2.489874 -0.664073 -0.358927 12 6 0 2.490512 0.661993 -0.359263 13 1 0 1.566645 -1.254910 -0.457297 14 1 0 3.408372 -1.259111 -0.260050 15 1 0 3.409581 1.256199 -0.260686 16 1 0 1.567855 1.253668 -0.457939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335238 0.000000 3 C 2.478069 1.449590 0.000000 4 C 3.006345 2.478070 1.335238 0.000000 5 H 1.097714 2.130116 3.474337 4.102337 0.000000 6 H 1.098152 2.142806 2.792444 2.802715 1.851539 7 H 2.114901 1.105297 2.156948 3.404104 2.465456 8 H 3.404102 2.156948 1.105298 2.114901 4.286998 9 H 4.102336 3.474337 2.130116 1.097714 5.197070 10 H 2.802721 2.792448 2.142807 1.098151 3.863011 11 C 4.104571 4.443398 4.221410 3.586360 4.803842 12 C 3.586383 4.221643 4.443341 4.104857 4.023240 13 H 3.816132 3.853540 3.348489 2.649938 4.688180 14 H 5.163224 5.505649 5.163770 4.370151 5.856539 15 H 4.370283 5.164048 5.505640 5.163573 4.607506 16 H 2.650210 3.348846 3.853595 3.816573 2.990671 6 7 8 9 10 6 H 0.000000 7 H 3.115300 0.000000 8 H 3.865182 2.366697 0.000000 9 H 3.863005 4.287000 2.465454 0.000000 10 H 2.211753 3.865185 3.115301 1.851538 0.000000 11 C 3.482620 5.344489 5.041822 4.022972 3.033319 12 C 3.032733 5.042361 5.344025 4.803871 3.483636 13 H 3.310995 4.759079 4.087491 2.990171 2.327819 14 H 4.459250 6.421405 5.939302 4.607124 3.785220 15 H 3.784839 5.939860 6.420961 5.856632 4.460322 16 H 2.327595 4.088064 4.758688 4.688359 3.312169 11 12 13 14 15 11 C 0.000000 12 C 1.326066 0.000000 13 H 1.100507 2.130178 0.000000 14 H 1.098856 2.131420 1.852264 0.000000 15 H 2.131421 1.098857 3.121015 2.515310 0.000000 16 H 2.130177 1.100505 2.508578 3.121013 1.852261 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): 4.3793388 1.7005358 1.3056310 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 130.0823870758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000203 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000116 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) = 0.747601139507E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=3.16D-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 -0.000195064 -0.000016477 0.000062216 2 6 -0.000100057 0.000012819 -0.000024807 3 6 -0.000099608 -0.000012998 -0.000025203 4 6 -0.000195105 0.000016773 0.000062336 5 1 -0.000014964 -0.000000977 0.000005367 6 1 -0.000032078 0.000002969 0.000003352 7 1 0.000007577 -0.000003373 -0.000002055 8 1 0.000007925 0.000003471 -0.000001999 9 1 -0.000014888 0.000001013 0.000005339 10 1 -0.000032429 -0.000003047 0.000003245 11 6 0.000290640 -0.000370505 -0.000036192 12 6 0.000291939 0.000370353 -0.000036669 13 1 0.000479342 0.000210824 0.000117814 14 1 -0.000435829 0.000215499 -0.000125279 15 1 -0.000436289 -0.000215527 -0.000125282 16 1 0.000478886 -0.000210816 0.000117817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479342 RMS 0.000184608 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 = 0.000000715 at pt 29 Maximum DWI gradient std dev = 0.608289423 at pt 247 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.46518 # OF POINTS ALONG THE PATH = 58 # 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 -0.893838 1.503425 0.520823 2 6 0 -1.731727 0.725559 -0.168914 3 6 0 -1.732189 -0.724035 -0.169249 4 6 0 -0.895261 -1.502756 0.520690 5 1 0 -0.946622 2.598821 0.472908 6 1 0 -0.107246 1.105667 1.175763 7 1 0 -2.506097 1.184560 -0.810282 8 1 0 -2.506448 -1.182245 -0.811317 9 1 0 -0.948724 -2.598095 0.472243 10 1 0 -0.108864 -1.105807 1.176354 11 6 0 2.504890 -0.664075 -0.361171 12 6 0 2.505559 0.661988 -0.361529 13 1 0 1.578082 -1.254706 -0.419588 14 1 0 3.426750 -1.259248 -0.302375 15 1 0 3.428021 1.256262 -0.303051 16 1 0 1.579352 1.253523 -0.420270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478025 1.449594 0.000000 4 C 3.006182 2.478027 1.335242 0.000000 5 H 1.097713 2.130125 3.474313 4.102177 0.000000 6 H 1.098128 2.142796 2.792366 2.802492 1.851504 7 H 2.114921 1.105298 2.156986 3.404107 2.465496 8 H 3.404105 2.156987 1.105298 2.114922 4.287044 9 H 4.102176 3.474314 2.130125 1.097713 5.196917 10 H 2.802499 2.792370 2.142797 1.098128 3.862764 11 C 4.126418 4.462843 4.241847 3.611384 4.822355 12 C 3.611435 4.242138 4.462796 4.126743 4.045388 13 H 3.821262 3.865116 3.361871 2.657645 4.692584 14 H 5.193987 5.528757 5.188336 4.406418 5.883209 15 H 4.406623 5.188703 5.528765 5.194372 4.641344 16 H 2.657965 3.362316 3.865237 3.821805 2.998022 6 7 8 9 10 6 H 0.000000 7 H 3.115298 0.000000 8 H 3.865126 2.366805 0.000000 9 H 3.862756 4.287046 2.465495 0.000000 10 H 2.211475 3.865130 3.115299 1.851503 0.000000 11 C 3.509616 5.359956 5.058126 4.045054 3.064445 12 C 3.063800 5.058770 5.359452 4.822384 3.510754 13 H 3.310111 4.773172 4.103911 2.997466 2.327013 14 H 4.501871 6.436524 5.955484 4.640831 3.835460 15 H 3.835059 5.956188 6.436037 5.883285 4.503062 16 H 2.326756 4.104602 4.772803 4.692836 3.311453 11 12 13 14 15 11 C 0.000000 12 C 1.326063 0.000000 13 H 1.100559 2.130094 0.000000 14 H 1.098870 2.131487 1.852386 0.000000 15 H 2.131489 1.098871 3.121028 2.515511 0.000000 16 H 2.130093 1.100557 2.508230 3.121025 1.852383 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): 4.3750516 1.6820557 1.2951342 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 129.9290282220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000190 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000112 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) = 0.747093117715E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 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=7.06D-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 -0.000171345 -0.000018803 0.000053457 2 6 -0.000078355 0.000015166 -0.000021916 3 6 -0.000077856 -0.000015430 -0.000022327 4 6 -0.000171368 0.000019143 0.000053574 5 1 -0.000012998 -0.000001062 0.000004877 6 1 -0.000030606 0.000003360 0.000000544 7 1 0.000010291 -0.000003907 0.000000223 8 1 0.000010718 0.000004036 0.000000333 9 1 -0.000012909 0.000001101 0.000004853 10 1 -0.000031036 -0.000003467 0.000000376 11 6 0.000246691 -0.000383891 -0.000030410 12 6 0.000248126 0.000383771 -0.000030929 13 1 0.000498319 0.000218329 0.000093012 14 1 -0.000462467 0.000223600 -0.000099356 15 1 -0.000462998 -0.000223637 -0.000099343 16 1 0.000497793 -0.000218308 0.000093031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498319 RMS 0.000185803 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 = 0.000000820 at pt 171 Maximum DWI gradient std dev = 0.724905818 at pt 146 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.71451 # OF POINTS ALONG THE PATH = 59 # 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 -0.903855 1.503353 0.524862 2 6 0 -1.736914 0.725561 -0.170788 3 6 0 -1.737344 -0.724036 -0.171155 4 6 0 -0.905281 -1.502677 0.524737 5 1 0 -0.956266 2.598753 0.476669 6 1 0 -0.121979 1.105548 1.185358 7 1 0 -2.506708 1.184608 -0.817607 8 1 0 -2.506949 -1.182298 -0.818758 9 1 0 -0.958320 -2.598021 0.475961 10 1 0 -0.123684 -1.105677 1.186046 11 6 0 2.519682 -0.664077 -0.363422 12 6 0 2.520394 0.661983 -0.363805 13 1 0 1.591023 -1.254490 -0.381320 14 1 0 3.443150 -1.259396 -0.345277 15 1 0 3.444499 1.256323 -0.346002 16 1 0 1.592372 1.253381 -0.382051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 C 2.477984 1.449598 0.000000 4 C 3.006030 2.477986 1.335244 0.000000 5 H 1.097712 2.130131 3.474290 4.102029 0.000000 6 H 1.098104 2.142787 2.792295 2.802288 1.851468 7 H 2.114937 1.105298 2.157022 3.404109 2.465528 8 H 3.404107 2.157023 1.105298 2.114938 4.287085 9 H 4.102027 3.474291 2.130131 1.097712 5.196775 10 H 2.802296 2.792300 2.142789 1.098104 3.862539 11 C 4.148181 4.481832 4.261788 3.636269 4.840871 12 C 3.636359 4.262155 4.481796 4.148554 4.067511 13 H 3.827699 3.878156 3.376919 2.667221 4.698118 14 H 5.223636 5.550095 5.210993 4.441279 5.908957 15 H 4.441577 5.211472 5.550126 5.224065 4.673932 16 H 2.667606 3.377480 3.878359 3.828367 3.007155 6 7 8 9 10 6 H 0.000000 7 H 3.115293 0.000000 8 H 3.865075 2.366906 0.000000 9 H 3.862530 4.287086 2.465527 0.000000 10 H 2.211226 3.865079 3.115295 1.851467 0.000000 11 C 3.536760 5.374805 5.073747 4.067088 3.095682 12 C 3.094962 5.074528 5.374246 4.840897 3.538051 13 H 3.310384 4.788627 4.121885 3.006519 2.327875 14 H 4.543781 6.449579 5.969406 4.673252 3.884699 15 H 3.884271 5.970295 6.449039 5.909011 4.545123 16 H 2.327579 4.122729 4.788285 4.698459 3.311938 11 12 13 14 15 11 C 0.000000 12 C 1.326060 0.000000 13 H 1.100598 2.130001 0.000000 14 H 1.098875 2.131553 1.852484 0.000000 15 H 2.131554 1.098876 3.121026 2.515719 0.000000 16 H 2.130000 1.100595 2.507872 3.121022 1.852480 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): 4.3700145 1.6641234 1.2849567 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 129.7768173185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000181 0.000000 0.000066 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) = 0.746656208628E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=3.12D-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=7.06D-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 -0.000143989 -0.000020239 0.000041156 2 6 -0.000059168 0.000016792 -0.000016754 3 6 -0.000058587 -0.000017163 -0.000017200 4 6 -0.000143996 0.000020642 0.000041281 5 1 -0.000010785 -0.000001093 0.000004053 6 1 -0.000027793 0.000003530 -0.000002404 7 1 0.000011805 -0.000004234 0.000002729 8 1 0.000012346 0.000004410 0.000002905 9 1 -0.000010671 0.000001138 0.000004026 10 1 -0.000028337 -0.000003678 -0.000002646 11 6 0.000201323 -0.000392833 -0.000023361 12 6 0.000202919 0.000392740 -0.000023939 13 1 0.000510404 0.000223272 0.000064868 14 1 -0.000482327 0.000229142 -0.000069829 15 1 -0.000482941 -0.000229198 -0.000069795 16 1 0.000509797 -0.000223226 0.000064911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510404 RMS 0.000185773 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 = 0.000000909 at pt 191 Maximum DWI gradient std dev = 0.804827052 at pt 164 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 14.96379 # OF POINTS ALONG THE PATH = 60 # 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 -0.913894 1.503289 0.528888 2 6 0 -1.742040 0.725562 -0.172675 3 6 0 -1.742423 -0.724038 -0.173089 4 6 0 -0.915322 -1.502605 0.528775 5 1 0 -0.966026 2.598694 0.480508 6 1 0 -0.136658 1.105451 1.194776 7 1 0 -2.507252 1.184651 -0.824876 8 1 0 -2.507329 -1.182348 -0.826199 9 1 0 -0.968006 -2.597955 0.479734 10 1 0 -0.138487 -1.105565 1.195606 11 6 0 2.534427 -0.664080 -0.365636 12 6 0 2.535196 0.661978 -0.366054 13 1 0 1.605705 -1.254263 -0.342969 14 1 0 3.457683 -1.259556 -0.388188 15 1 0 3.459142 1.256372 -0.388981 16 1 0 1.607163 1.253252 -0.343767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 C 2.477946 1.449600 0.000000 4 C 3.005895 2.477948 1.335244 0.000000 5 H 1.097712 2.130133 3.474266 4.101897 0.000000 6 H 1.098079 2.142776 2.792233 2.802113 1.851433 7 H 2.114946 1.105295 2.157054 3.404109 2.465547 8 H 3.404106 2.157054 1.105297 2.114947 4.287117 9 H 4.101895 3.474267 2.130133 1.097712 5.196649 10 H 2.802122 2.792240 2.142779 1.098079 3.862347 11 C 4.169962 4.500723 4.281603 3.661129 4.859509 12 C 3.661277 4.282077 4.500700 4.170398 4.089755 13 H 3.835702 3.893085 3.394107 2.679028 4.705018 14 H 5.252146 5.569943 5.232032 4.474715 5.933795 15 H 4.475142 5.232670 5.570001 5.252634 4.705311 16 H 2.679511 3.394833 3.893396 3.836537 3.018434 6 7 8 9 10 6 H 0.000000 7 H 3.115282 0.000000 8 H 3.865028 2.366999 0.000000 9 H 3.862336 4.287119 2.465546 0.000000 10 H 2.211017 3.865034 3.115285 1.851432 0.000000 11 C 3.563821 5.389549 5.089207 4.089201 3.126796 12 C 3.125966 5.090186 5.388908 4.859521 3.565329 13 H 3.311909 4.805929 4.141948 3.017671 2.330564 14 H 4.584575 6.461060 5.981570 4.704394 3.932500 15 H 3.932027 5.982726 6.460440 5.933813 4.586130 16 H 2.330209 4.143016 4.805614 4.705469 3.313756 11 12 13 14 15 11 C 0.000000 12 C 1.326058 0.000000 13 H 1.100616 2.129898 0.000000 14 H 1.098864 2.131611 1.852538 0.000000 15 H 2.131613 1.098865 3.120999 2.515928 0.000000 16 H 2.129896 1.100612 2.507516 3.120994 1.852533 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): 4.3644901 1.6465222 1.2749473 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 129.6242219314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000178 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000102 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) = 0.746297848873E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=4.31D-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=7.06D-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 -0.000112643 -0.000019984 0.000025832 2 6 -0.000043248 0.000016986 -0.000009783 3 6 -0.000042539 -0.000017537 -0.000010282 4 6 -0.000112613 0.000020518 0.000025955 5 1 -0.000008317 -0.000001034 0.000002877 6 1 -0.000023156 0.000003330 -0.000004971 7 1 0.000011573 -0.000004178 0.000004981 8 1 0.000012313 0.000004442 0.000005291 9 1 -0.000008171 0.000001087 0.000002860 10 1 -0.000023898 -0.000003552 -0.000005364 11 6 0.000154762 -0.000393616 -0.000015109 12 6 0.000156621 0.000393540 -0.000015774 13 1 0.000510624 0.000223580 0.000034560 14 1 -0.000490219 0.000229903 -0.000037880 15 1 -0.000490966 -0.000230041 -0.000037822 16 1 0.000509877 -0.000223445 0.000034630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510624 RMS 0.000182888 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 = 0.000000963 at pt 243 Maximum DWI gradient std dev = 0.921799274 at pt 312 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24917 NET REACTION COORDINATE UP TO THIS POINT = 15.21296 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001240 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 -0.339984 1.409694 0.511860 2 6 0 -1.230004 0.694354 -0.284888 3 6 0 -1.230642 -0.693221 -0.285009 4 6 0 -0.341426 -1.409556 0.511718 5 1 0 -0.240385 2.495468 0.371448 6 1 0 -0.076553 1.051456 1.519821 7 1 0 -1.822165 1.226285 -1.046591 8 1 0 -1.823229 -1.224459 -1.046869 9 1 0 -0.242640 -2.495354 0.370980 10 1 0 -0.077745 -1.051768 1.519768 11 6 0 1.466962 -0.698937 -0.241904 12 6 0 1.467393 0.697762 -0.242145 13 1 0 1.338844 -1.238942 -1.192030 14 1 0 2.038147 -1.238720 0.529093 15 1 0 2.039239 1.237434 0.528457 16 1 0 1.339535 1.237458 -1.192489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392355 0.000000 3 C 2.418786 1.387576 0.000000 4 C 2.819250 2.418799 1.392342 0.000000 5 H 1.099337 2.157344 3.402835 3.908849 0.000000 6 H 1.101687 2.171393 2.762831 2.672640 1.852235 7 H 2.158534 1.101724 2.148118 3.401261 2.474609 8 H 3.401237 2.148110 1.101727 2.158517 4.284260 9 H 3.908801 3.402836 2.157349 1.099329 4.990823 10 H 2.672721 2.762866 2.171393 1.101682 3.732020 11 C 2.877419 3.035908 2.697955 2.084033 3.673617 12 C 2.083743 2.697738 3.035798 2.877660 2.554359 13 H 3.568890 3.340586 2.778985 2.398994 4.345601 14 H 3.559480 3.883317 3.412523 2.385760 4.377296 15 H 2.385509 3.412391 3.883462 3.560112 2.608445 16 H 2.399012 2.778710 3.340188 3.568842 2.554337 6 7 8 9 10 6 H 0.000000 7 H 3.108729 0.000000 8 H 3.849489 2.450745 0.000000 9 H 3.731927 4.284274 2.474617 0.000000 10 H 2.103224 3.849510 3.108724 1.852255 0.000000 11 C 2.924036 3.895171 3.427755 2.554503 2.369409 12 C 2.369260 3.427487 3.894960 3.673708 2.924490 13 H 3.821440 4.011293 3.165436 2.553950 3.065225 14 H 3.270841 4.843659 4.170621 2.608854 2.343797 15 H 2.343921 4.170292 4.843679 4.377839 3.271813 16 H 3.065376 3.165084 4.010650 4.345296 3.821724 11 12 13 14 15 11 C 0.000000 12 C 1.396699 0.000000 13 H 1.100345 2.160933 0.000000 14 H 1.100933 2.161141 1.857764 0.000000 15 H 2.161131 1.100945 3.095653 2.476154 0.000000 16 H 2.160897 1.100352 2.476400 3.095700 1.857752 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): 4.3906407 3.8933026 2.4704500 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 142.2990937171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.008681 0.000002 0.001062 Rot= 0.999919 0.000010 0.012717 -0.000002 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) = 0.110494006921 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=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.05D-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 0.014355155 -0.003642383 -0.003125859 2 6 -0.001716461 -0.004166134 -0.002180351 3 6 -0.001715544 0.004162650 -0.002179945 4 6 0.014369272 0.003636936 -0.003128338 5 1 0.000202513 -0.000191784 -0.000143456 6 1 -0.001097717 0.000427223 0.000294578 7 1 -0.000471077 0.000171624 0.000554845 8 1 -0.000471861 -0.000171143 0.000555251 9 1 0.000197510 0.000188587 -0.000139086 10 1 -0.001096605 -0.000426640 0.000292153 11 6 -0.012886218 -0.007000781 0.005246742 12 6 -0.012861370 0.007012889 0.005247253 13 1 0.000863962 0.000383714 -0.000126091 14 1 0.000734746 0.000390041 -0.000521525 15 1 0.000732271 -0.000392492 -0.000521221 16 1 0.000861421 -0.000382306 -0.000124952 ------------------------------------------------------------------- Cartesian Forces: Max 0.014369272 RMS 0.004567540 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 = 0.000013310 at pt 42 Maximum DWI gradient std dev = 0.024789384 at pt 33 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # 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 -0.323455 1.405512 0.507874 2 6 0 -1.231899 0.689539 -0.287333 3 6 0 -1.232536 -0.688408 -0.287452 4 6 0 -0.324881 -1.405383 0.507729 5 1 0 -0.237809 2.493269 0.369467 6 1 0 -0.090937 1.056318 1.527170 7 1 0 -1.829249 1.229095 -1.039185 8 1 0 -1.830328 -1.227268 -1.039456 9 1 0 -0.240110 -2.493169 0.369043 10 1 0 -0.092112 -1.056609 1.527103 11 6 0 1.451920 -0.706584 -0.235745 12 6 0 1.452376 0.705421 -0.235984 13 1 0 1.350573 -1.235037 -1.196117 14 1 0 2.049954 -1.234720 0.523607 15 1 0 2.051041 1.233409 0.522984 16 1 0 1.351242 1.233562 -1.196558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403653 0.000000 3 C 2.417327 1.377947 0.000000 4 C 2.810895 2.417334 1.403639 0.000000 5 H 1.099867 2.161722 3.397660 3.902074 0.000000 6 H 1.102255 2.174567 2.764086 2.674689 1.851128 7 H 2.166086 1.101467 2.144292 3.405370 2.472876 8 H 3.405352 2.144284 1.101469 2.166074 4.285274 9 H 3.902042 3.397661 2.161725 1.099863 4.986438 10 H 2.674768 2.764114 2.174569 1.102247 3.736707 11 C 2.857599 3.025675 2.685015 2.048926 3.668859 12 C 2.048664 2.684813 3.025584 2.857839 2.533712 13 H 3.560681 3.346497 2.792297 2.395674 4.344454 14 H 3.550231 3.889853 3.425056 2.381012 4.376702 15 H 2.380772 3.424924 3.889995 3.550840 2.617183 16 H 2.395676 2.792001 3.346095 3.560620 2.562105 6 7 8 9 10 6 H 0.000000 7 H 3.104474 0.000000 8 H 3.850690 2.456363 0.000000 9 H 3.736625 4.285291 2.472886 0.000000 10 H 2.112927 3.850705 3.104472 1.851138 0.000000 11 C 2.931911 3.893384 3.419096 2.533895 2.369428 12 C 2.369315 3.418834 3.893199 3.668997 2.932348 13 H 3.839864 4.025897 3.184765 2.561814 3.086925 14 H 3.292326 4.853959 4.183277 2.617628 2.372167 15 H 2.372302 4.182947 4.853985 4.377266 3.293257 16 H 3.087068 3.184386 4.025265 4.344195 3.840115 11 12 13 14 15 11 C 0.000000 12 C 1.412005 0.000000 13 H 1.100840 2.167394 0.000000 14 H 1.101448 2.167539 1.856498 0.000000 15 H 2.167531 1.101456 3.088559 2.468130 0.000000 16 H 2.167363 1.100847 2.468600 3.088621 1.856487 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): 4.4024126 3.9267343 2.4852646 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 142.3856560168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000187 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000057 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) = 0.106931444886 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=3.73D-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=9.41D-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=2.47D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.67D-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=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.93D-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 0.028419659 -0.007545248 -0.007064322 2 6 -0.002897603 -0.007075338 -0.003980379 3 6 -0.002892685 0.007076055 -0.003978174 4 6 0.028430673 0.007522620 -0.007060031 5 1 0.000415411 -0.000379208 -0.000309647 6 1 -0.002067348 0.000779574 0.000744400 7 1 -0.001025839 0.000401115 0.001150173 8 1 -0.001027251 -0.000400694 0.001150930 9 1 0.000414328 0.000378930 -0.000307770 10 1 -0.002067297 -0.000776949 0.000744124 11 6 -0.025995724 -0.012827065 0.010736778 12 6 -0.025977205 0.012848498 0.010744901 13 1 0.001625983 0.000687871 -0.000359660 14 1 0.001510318 0.000708314 -0.000926615 15 1 0.001511219 -0.000711049 -0.000926321 16 1 0.001623361 -0.000687425 -0.000358388 ------------------------------------------------------------------- Cartesian Forces: Max 0.028430673 RMS 0.009036145 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 = 0.000011177 at pt 13 Maximum DWI gradient std dev = 0.012702794 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.49888 # 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 -0.306841 1.401122 0.503557 2 6 0 -1.233519 0.685494 -0.289632 3 6 0 -1.234153 -0.684363 -0.289750 4 6 0 -0.308261 -1.401006 0.503416 5 1 0 -0.234802 2.490808 0.367213 6 1 0 -0.104702 1.061273 1.533294 7 1 0 -1.836764 1.232132 -1.031126 8 1 0 -1.837852 -1.230301 -1.031393 9 1 0 -0.237106 -2.490710 0.366798 10 1 0 -0.105879 -1.061548 1.533225 11 6 0 1.436632 -0.713900 -0.229395 12 6 0 1.437096 0.712749 -0.229629 13 1 0 1.361398 -1.230644 -1.199347 14 1 0 2.060823 -1.230227 0.517998 15 1 0 2.061917 1.228898 0.517376 16 1 0 1.362050 1.229169 -1.199776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414215 0.000000 3 C 2.416297 1.369857 0.000000 4 C 2.802128 2.416301 1.414201 0.000000 5 H 1.100543 2.165188 3.392935 3.894889 0.000000 6 H 1.103048 2.176809 2.765211 2.676734 1.849389 7 H 2.173586 1.101149 2.141432 3.409480 2.471012 8 H 3.409465 2.141424 1.101152 2.173575 4.286317 9 H 3.894858 3.392936 2.165190 1.100538 4.981519 10 H 2.676816 2.765237 2.176812 1.103040 3.741047 11 C 2.837293 3.015234 2.671630 2.013400 3.663302 12 C 2.013140 2.671429 3.015147 2.837532 2.512560 13 H 3.550928 3.351532 2.804046 2.390855 4.341793 14 H 3.539779 3.895504 3.436175 2.375277 4.374784 15 H 2.375051 3.436052 3.895651 3.540386 2.624859 16 H 2.390839 2.803735 3.351123 3.550863 2.568487 6 7 8 9 10 6 H 0.000000 7 H 3.099271 0.000000 8 H 3.851329 2.462432 0.000000 9 H 3.740967 4.286333 2.471023 0.000000 10 H 2.122821 3.851341 3.099270 1.849400 0.000000 11 C 2.938370 3.891648 3.410588 2.512747 2.367916 12 C 2.367806 3.410325 3.891472 3.663445 2.938802 13 H 3.856119 4.040025 3.203656 2.568228 3.106195 14 H 3.312295 4.863557 4.195269 2.625292 2.398695 15 H 2.398838 4.194947 4.863593 4.375347 3.313221 16 H 3.106320 3.203258 4.039396 4.341539 3.856358 11 12 13 14 15 11 C 0.000000 12 C 1.426649 0.000000 13 H 1.101585 2.173214 0.000000 14 H 1.102183 2.173279 1.854311 0.000000 15 H 2.173272 1.102191 3.080131 2.459125 0.000000 16 H 2.173182 1.101593 2.459813 3.080205 1.854299 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): 4.4154139 3.9620655 2.5004327 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 142.4897272183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000138 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000072 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) = 0.101276798716 A.U. after 13 cycles NFock= 12 Conv=0.21D-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=3.32D-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=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.41D-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 0.039576283 -0.010945179 -0.010759625 2 6 -0.003311737 -0.008222657 -0.005155711 3 6 -0.003305772 0.008224524 -0.005152758 4 6 0.039587351 0.010912902 -0.010750326 5 1 0.000662276 -0.000549184 -0.000483252 6 1 -0.002664007 0.001036101 0.000905932 7 1 -0.001516633 0.000613901 0.001708855 8 1 -0.001518406 -0.000613155 0.001709705 9 1 0.000662339 0.000548582 -0.000481932 10 1 -0.002664838 -0.001033163 0.000905707 11 6 -0.036726706 -0.016798233 0.015396035 12 6 -0.036708222 0.016829070 0.015408772 13 1 0.002026210 0.000987069 -0.000412398 14 1 0.001939082 0.001014250 -0.001214047 15 1 0.001940207 -0.001018001 -0.001214471 16 1 0.002022572 -0.000986826 -0.000410486 ------------------------------------------------------------------- Cartesian Forces: Max 0.039587351 RMS 0.012586626 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 = 0.000013814 at pt 28 Maximum DWI gradient std dev = 0.007634431 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74829 # 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 -0.290168 1.396450 0.498805 2 6 0 -1.234773 0.682247 -0.291730 3 6 0 -1.235405 -0.681114 -0.291847 4 6 0 -0.291584 -1.396348 0.498668 5 1 0 -0.231178 2.488043 0.364615 6 1 0 -0.117337 1.066118 1.538024 7 1 0 -1.844617 1.235398 -1.022390 8 1 0 -1.845714 -1.233563 -1.022653 9 1 0 -0.233480 -2.487948 0.364205 10 1 0 -0.118519 -1.066379 1.537955 11 6 0 1.421030 -0.720727 -0.222814 12 6 0 1.421502 0.719589 -0.223043 13 1 0 1.370857 -1.225831 -1.201584 14 1 0 2.070335 -1.225316 0.512509 15 1 0 2.071435 1.223968 0.511883 16 1 0 1.371490 1.224357 -1.202004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423837 0.000000 3 C 2.415548 1.363361 0.000000 4 C 2.792797 2.415551 1.423822 0.000000 5 H 1.101391 2.167692 3.388653 3.887172 0.000000 6 H 1.104068 2.178077 2.766102 2.678499 1.847084 7 H 2.180891 1.100795 2.139592 3.413446 2.469025 8 H 3.413433 2.139585 1.100797 2.180879 4.287375 9 H 3.887143 3.388654 2.167696 1.101385 4.975992 10 H 2.678585 2.766127 2.178081 1.104060 3.744774 11 C 2.816268 3.004393 2.657627 1.977384 3.656647 12 C 1.977123 2.657425 3.004306 2.816508 2.490807 13 H 3.539305 3.355280 2.813705 2.384039 4.337321 14 H 3.527862 3.899915 3.445440 2.368144 4.371255 15 H 2.367929 3.445326 3.900065 3.528468 2.630893 16 H 2.384003 2.813377 3.354863 3.539236 2.572886 6 7 8 9 10 6 H 0.000000 7 H 3.093197 0.000000 8 H 3.851348 2.468961 0.000000 9 H 3.744693 4.287390 2.469039 0.000000 10 H 2.132497 3.851357 3.093196 1.847096 0.000000 11 C 2.942777 3.889755 3.402111 2.490998 2.364317 12 C 2.364204 3.401845 3.889586 3.656791 2.943205 13 H 3.869522 4.053274 3.221553 2.572651 3.122297 14 H 3.329903 4.872153 4.206213 2.631311 2.422371 15 H 2.422520 4.205899 4.872198 4.371815 3.330827 16 H 3.122402 3.221138 4.052646 4.337067 3.869751 11 12 13 14 15 11 C 0.000000 12 C 1.440316 0.000000 13 H 1.102560 2.178249 0.000000 14 H 1.103135 2.178228 1.851319 0.000000 15 H 2.178221 1.103144 3.070553 2.449284 0.000000 16 H 2.178214 1.102568 2.450188 3.070641 1.851305 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): 4.4302801 4.0000459 2.5162962 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 142.6174478672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000084 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) = 0.940702981953E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=5.05D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-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=5.67D-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 0.047510811 -0.013820459 -0.014139131 2 6 -0.002958047 -0.007905619 -0.005629480 3 6 -0.002952590 0.007907599 -0.005626093 4 6 0.047522675 0.013781372 -0.014126368 5 1 0.000949904 -0.000717206 -0.000663484 6 1 -0.002872693 0.001175874 0.000813041 7 1 -0.001884513 0.000790068 0.002194413 8 1 -0.001886532 -0.000789059 0.002195303 9 1 0.000950654 0.000716438 -0.000662420 10 1 -0.002874121 -0.001172897 0.000813013 11 6 -0.044826710 -0.018708567 0.019075364 12 6 -0.044808556 0.018746113 0.019091621 13 1 0.002067762 0.001245783 -0.000300881 14 1 0.001998740 0.001276363 -0.001367789 15 1 0.001999851 -0.001280534 -0.001368422 16 1 0.002063366 -0.001245268 -0.000298686 ------------------------------------------------------------------- Cartesian Forces: Max 0.047522675 RMS 0.015150681 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 = 0.000011761 at pt 45 Maximum DWI gradient std dev = 0.005158328 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.99769 # 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 -0.273486 1.391500 0.493603 2 6 0 -1.235643 0.679709 -0.293612 3 6 0 -1.236273 -0.678576 -0.293728 4 6 0 -0.274898 -1.391412 0.493471 5 1 0 -0.226840 2.484969 0.361640 6 1 0 -0.128551 1.070717 1.541321 7 1 0 -1.852654 1.238858 -1.013025 8 1 0 -1.853759 -1.237019 -1.013284 9 1 0 -0.229138 -2.484878 0.361235 10 1 0 -0.129740 -1.070966 1.541252 11 6 0 1.405144 -0.727019 -0.216013 12 6 0 1.405622 0.725895 -0.216236 13 1 0 1.378696 -1.220689 -1.202799 14 1 0 2.078224 -1.220083 0.507319 15 1 0 2.079328 1.218718 0.506691 16 1 0 1.379312 1.219218 -1.203209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432515 0.000000 3 C 2.414967 1.358285 0.000000 4 C 2.782912 2.414968 1.432500 0.000000 5 H 1.102390 2.169332 3.384742 3.878920 0.000000 6 H 1.105270 2.178421 2.766672 2.679829 1.844293 7 H 2.187921 1.100412 2.138661 3.417187 2.466935 8 H 3.417175 2.138654 1.100414 2.187910 4.288412 9 H 3.878891 3.384743 2.169337 1.102383 4.969848 10 H 2.679920 2.766697 2.178425 1.105261 3.747745 11 C 2.794544 2.993102 2.643004 1.940961 3.648825 12 C 1.940697 2.642802 2.993017 2.794784 2.468444 13 H 3.525765 3.357514 2.821056 2.375048 4.330949 14 H 3.514412 3.902872 3.452650 2.359392 4.365999 15 H 2.359186 3.452543 3.903025 3.515016 2.634928 16 H 2.374993 2.820713 3.357091 3.525694 2.574996 6 7 8 9 10 6 H 0.000000 7 H 3.086338 0.000000 8 H 3.850714 2.475878 0.000000 9 H 3.747663 4.288427 2.466951 0.000000 10 H 2.141683 3.850722 3.086337 1.844307 0.000000 11 C 2.944877 3.887564 3.393552 2.468636 2.358422 12 C 2.358304 3.393283 3.887401 3.648969 2.945303 13 H 3.879759 4.065343 3.238047 2.574782 3.134902 14 H 3.344664 4.879512 4.215805 2.635331 2.442613 15 H 2.442764 4.215499 4.879565 4.366555 3.345587 16 H 3.134988 3.237616 4.064716 4.330695 3.879980 11 12 13 14 15 11 C 0.000000 12 C 1.452913 0.000000 13 H 1.103701 2.182480 0.000000 14 H 1.104245 2.182373 1.847658 0.000000 15 H 2.182365 1.104255 3.060057 2.438801 0.000000 16 H 2.182443 1.103710 2.439907 3.060159 1.847642 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): 4.4472357 4.0409040 2.5329716 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 142.7710454047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000031 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000107 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) = 0.857767230658E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=9.99D-06 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 0.052955277 -0.016213085 -0.017178419 2 6 -0.002120683 -0.006871064 -0.005615061 3 6 -0.002116405 0.006872539 -0.005611389 4 6 0.052968500 0.016169636 -0.017163294 5 1 0.001255710 -0.000873106 -0.000842021 6 1 -0.002792204 0.001219015 0.000570957 7 1 -0.002133651 0.000928822 0.002603237 8 1 -0.002135831 -0.000927632 0.002604147 9 1 0.001256938 0.000872146 -0.000841093 10 1 -0.002793990 -0.001216209 0.000571085 11 6 -0.050830877 -0.019170281 0.021939356 12 6 -0.050813142 0.019212502 0.021958196 13 1 0.001855183 0.001449056 -0.000097651 14 1 0.001796943 0.001478636 -0.001401054 15 1 0.001797852 -0.001482883 -0.001401696 16 1 0.001850379 -0.001448092 -0.000095300 ------------------------------------------------------------------- Cartesian Forces: Max 0.052968500 RMS 0.016975347 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 = 0.000008678 at pt 45 Maximum DWI gradient std dev = 0.003848495 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.24709 # 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 -0.256844 1.386303 0.487973 2 6 0 -1.236139 0.677759 -0.295279 3 6 0 -1.236767 -0.676626 -0.295394 4 6 0 -0.258252 -1.386228 0.487845 5 1 0 -0.221769 2.481611 0.358288 6 1 0 -0.138184 1.074983 1.543244 7 1 0 -1.860730 1.242467 -1.003097 8 1 0 -1.861843 -1.240623 -1.003353 9 1 0 -0.224062 -2.481524 0.357885 10 1 0 -0.139379 -1.075223 1.543176 11 6 0 1.389026 -0.732777 -0.209017 12 6 0 1.389509 0.731666 -0.209234 13 1 0 1.384811 -1.215313 -1.203040 14 1 0 2.084373 -1.214635 0.502575 15 1 0 2.085480 1.213255 0.501946 16 1 0 1.385409 1.213846 -1.203441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440325 0.000000 3 C 2.414454 1.354385 0.000000 4 C 2.772531 2.414454 1.440309 0.000000 5 H 1.103517 2.170248 3.381122 3.870180 0.000000 6 H 1.106616 2.177948 2.766877 2.680642 1.841117 7 H 2.194636 1.100007 2.138479 3.420655 2.464759 8 H 3.420645 2.138473 1.100008 2.194625 4.289398 9 H 3.870152 3.381123 2.170254 1.103509 4.963135 10 H 2.680738 2.766902 2.177953 1.106607 3.749909 11 C 2.772216 2.981366 2.627813 1.904242 3.639888 12 C 1.903976 2.627610 2.981281 2.772455 2.445527 13 H 3.510407 3.358144 2.826071 2.363887 4.322741 14 H 3.499483 3.904296 3.457771 2.348947 4.359053 15 H 2.348749 3.457670 3.904450 3.500085 2.636809 16 H 2.363814 2.825714 3.357714 3.510336 2.574732 6 7 8 9 10 6 H 0.000000 7 H 3.078809 0.000000 8 H 3.849440 2.483091 0.000000 9 H 3.749825 4.289413 2.464778 0.000000 10 H 2.150206 3.849447 3.078807 1.841132 0.000000 11 C 2.944619 3.884979 3.384823 2.445720 2.350207 12 C 2.350083 3.384551 3.884822 3.640031 2.945044 13 H 3.886778 4.076052 3.252888 2.574538 3.143960 14 H 3.356352 4.885512 4.223874 2.637198 2.459138 15 H 2.459290 4.223574 4.885571 4.359602 3.357275 16 H 3.144026 3.252441 4.075427 4.322487 3.886994 11 12 13 14 15 11 C 0.000000 12 C 1.464443 0.000000 13 H 1.104962 2.185956 0.000000 14 H 1.105467 2.185771 1.843505 0.000000 15 H 2.185762 1.105478 3.048911 2.427890 0.000000 16 H 2.185917 1.104972 2.429160 3.049026 1.843487 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): 4.4663198 4.0846493 2.5504818 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 142.9506886742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000018 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) = 0.767192826485E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.71D-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 0.056636663 -0.018154177 -0.019848865 2 6 -0.001065310 -0.005662619 -0.005328986 3 6 -0.001062286 0.005663283 -0.005325085 4 6 0.056652018 0.018108287 -0.019832434 5 1 0.001554680 -0.001008262 -0.001010822 6 1 -0.002530446 0.001196192 0.000264821 7 1 -0.002285323 0.001034384 0.002944222 8 1 -0.002287599 -0.001033087 0.002945149 9 1 0.001556260 0.001007114 -0.001009974 10 1 -0.002532392 -0.001193675 0.000265053 11 6 -0.055265169 -0.018803122 0.024161852 12 6 -0.055247339 0.018848320 0.024182276 13 1 0.001496806 0.001599229 0.000138546 14 1 0.001443453 0.001622261 -0.001343089 15 1 0.001444088 -0.001626363 -0.001343619 16 1 0.001491898 -0.001597765 0.000140958 ------------------------------------------------------------------- Cartesian Forces: Max 0.056652018 RMS 0.018283837 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 = 0.000006258 at pt 45 Maximum DWI gradient std dev = 0.002893803 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49649 # 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 -0.240282 1.380900 0.481953 2 6 0 -1.236291 0.676270 -0.296746 3 6 0 -1.236919 -0.675137 -0.296860 4 6 0 -0.241685 -1.380838 0.481830 5 1 0 -0.216006 2.478014 0.354575 6 1 0 -0.146203 1.078877 1.543920 7 1 0 -1.868732 1.246184 -0.992668 8 1 0 -1.869854 -1.244335 -0.992921 9 1 0 -0.218293 -2.477931 0.354176 10 1 0 -0.147405 -1.079110 1.543853 11 6 0 1.372730 -0.738036 -0.201857 12 6 0 1.373218 0.736939 -0.202068 13 1 0 1.389229 -1.209784 -1.202411 14 1 0 2.088796 -1.209068 0.498373 15 1 0 2.089905 1.207675 0.497742 16 1 0 1.389810 1.208323 -1.202804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447380 0.000000 3 C 2.413943 1.351407 0.000000 4 C 2.761738 2.413942 1.447364 0.000000 5 H 1.104750 2.170595 3.377719 3.861035 0.000000 6 H 1.108081 2.176795 2.766712 2.680924 1.837660 7 H 2.201024 1.099587 2.138880 3.423839 2.462514 8 H 3.423831 2.138875 1.099589 2.201013 4.290319 9 H 3.861008 3.377721 2.170602 1.104742 4.955945 10 H 2.681027 2.766737 2.176800 1.108071 3.751295 11 C 2.749417 2.969218 2.612135 1.867340 3.629969 12 C 1.867070 2.611931 2.969134 2.749656 2.422153 13 H 3.493427 3.357199 2.828873 2.350704 4.312869 14 H 3.483217 3.904217 3.460903 2.336861 4.350558 15 H 2.336670 3.460807 3.904373 3.483815 2.636566 16 H 2.350614 2.828503 3.356763 3.493354 2.572196 6 7 8 9 10 6 H 0.000000 7 H 3.070729 0.000000 8 H 3.847577 2.490520 0.000000 9 H 3.751209 4.290334 2.462535 0.000000 10 H 2.157987 3.847583 3.070724 1.837677 0.000000 11 C 2.942120 3.881957 3.375866 2.422346 2.339796 12 C 2.339666 3.375592 3.881805 3.630110 2.942544 13 H 3.890740 4.085350 3.265992 2.572019 3.149648 14 H 3.364979 4.890142 4.230379 2.636942 2.471945 15 H 2.472096 4.230085 4.890207 4.351101 3.365901 16 H 3.149696 3.265531 4.084727 4.312614 3.890951 11 12 13 14 15 11 C 0.000000 12 C 1.474975 0.000000 13 H 1.106312 2.188761 0.000000 14 H 1.106771 2.188517 1.839038 0.000000 15 H 2.188509 1.106782 3.037363 2.416743 0.000000 16 H 2.188721 1.106323 2.418107 3.037492 1.839018 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): 4.4874277 4.1311355 2.5687767 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 143.1549883764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.671220668116E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.19D-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 0.058998146 -0.019654715 -0.022113078 2 6 0.000038413 -0.004542430 -0.004911605 3 6 0.000040422 0.004542185 -0.004907492 4 6 0.059016800 0.019608088 -0.022096483 5 1 0.001827775 -0.001117868 -0.001164600 6 1 -0.002171098 0.001134535 -0.000052044 7 1 -0.002361308 0.001112079 0.003227199 8 1 -0.002363629 -0.001110736 0.003228146 9 1 0.001829625 0.001116570 -0.001163803 10 1 -0.002173053 -0.001132358 -0.000051768 11 6 -0.058442890 -0.017998884 0.025843284 12 6 -0.058423837 0.018045446 0.025864175 13 1 0.001074997 0.001705226 0.000371379 14 1 0.001019520 0.001715497 -0.001223369 15 1 0.001019890 -0.001719336 -0.001223714 16 1 0.001070226 -0.001703299 0.000373774 ------------------------------------------------------------------- Cartesian Forces: Max 0.059016800 RMS 0.019199798 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 = 0.000004947 at pt 33 Maximum DWI gradient std dev = 0.002229602 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74590 # 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 -0.223829 1.375338 0.475590 2 6 0 -1.236136 0.675129 -0.298034 3 6 0 -1.236763 -0.673996 -0.298146 4 6 0 -0.225226 -1.375290 0.475471 5 1 0 -0.209618 2.474226 0.350524 6 1 0 -0.152677 1.082407 1.543505 7 1 0 -1.876594 1.249981 -0.981776 8 1 0 -1.877723 -1.248128 -0.982026 9 1 0 -0.211899 -2.474148 0.350127 10 1 0 -0.153885 -1.082633 1.543439 11 6 0 1.356309 -0.742848 -0.194564 12 6 0 1.356803 0.741763 -0.194769 13 1 0 1.392074 -1.204152 -1.201037 14 1 0 2.091598 -1.203449 0.494756 15 1 0 2.092709 1.202044 0.494124 16 1 0 1.392640 1.202697 -1.201422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453806 0.000000 3 C 2.413394 1.349125 0.000000 4 C 2.750628 2.413393 1.453790 0.000000 5 H 1.106073 2.170511 3.374478 3.851575 0.000000 6 H 1.109646 2.175092 2.766202 2.680715 1.834014 7 H 2.207093 1.099157 2.139724 3.426752 2.460205 8 H 3.426746 2.139719 1.099159 2.207083 4.291176 9 H 3.851548 3.374480 2.170519 1.106064 4.948374 10 H 2.680824 2.766228 2.175097 1.109636 3.751986 11 C 2.726289 2.956710 2.596053 1.830351 3.619229 12 C 1.830080 2.595849 2.956627 2.726527 2.398426 13 H 3.475052 3.354787 2.829675 2.335728 4.301538 14 H 3.465791 3.902740 3.462225 2.323268 4.340702 15 H 2.323084 3.462132 3.902896 3.466384 2.634346 16 H 2.335625 2.829293 3.354347 3.474979 2.567597 6 7 8 9 10 6 H 0.000000 7 H 3.062191 0.000000 8 H 3.845190 2.498110 0.000000 9 H 3.751899 4.291190 2.460228 0.000000 10 H 2.165041 3.845195 3.062186 1.834032 0.000000 11 C 2.937598 3.878496 3.366655 2.398617 2.327401 12 C 2.327265 3.366381 3.878350 3.619367 2.938021 13 H 3.891930 4.093291 3.277418 2.567436 3.152285 14 H 3.370724 4.893466 4.235373 2.634709 2.481235 15 H 2.481385 4.235085 4.893536 4.341237 3.371645 16 H 3.152316 3.276945 4.092671 4.301283 3.892137 11 12 13 14 15 11 C 0.000000 12 C 1.484611 0.000000 13 H 1.107732 2.190983 0.000000 14 H 1.108136 2.190712 1.834407 0.000000 15 H 2.190703 1.108147 3.025598 2.405493 0.000000 16 H 2.190942 1.107743 2.406850 3.025740 1.834386 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): 4.5103813 4.1801390 2.5877666 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 143.3817873885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000097 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) = 0.571642070798E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=8.55D-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 0.060209902 -0.020693454 -0.023913453 2 6 0.001095387 -0.003596225 -0.004439453 3 6 0.001096755 0.003595090 -0.004435138 4 6 0.060233420 0.020647841 -0.023897987 5 1 0.002062328 -0.001198561 -0.001300422 6 1 -0.001771663 0.001054141 -0.000349062 7 1 -0.002379192 0.001166507 0.003459272 8 1 -0.002381510 -0.001165173 0.003460251 9 1 0.002064399 0.001197178 -0.001299667 10 1 -0.001773508 -0.001052306 -0.000348806 11 6 -0.060461777 -0.016944894 0.027006120 12 6 -0.060439870 0.016991088 0.027026216 13 1 0.000645270 0.001776011 0.000580243 14 1 0.000579536 0.001767232 -0.001065270 15 1 0.000579697 -0.001770764 -0.001065394 16 1 0.000640827 -0.001773709 0.000582550 ------------------------------------------------------------------- Cartesian Forces: Max 0.060461777 RMS 0.019759565 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 = 0.001776475 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99533 # 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 -0.207504 1.369663 0.468928 2 6 0 -1.235708 0.674246 -0.299166 3 6 0 -1.236335 -0.673113 -0.299277 4 6 0 -0.208895 -1.369626 0.468814 5 1 0 -0.202668 2.470295 0.346143 6 1 0 -0.157733 1.085613 1.542158 7 1 0 -1.884292 1.253852 -0.970417 8 1 0 -1.885429 -1.251994 -0.970664 9 1 0 -0.204942 -2.470221 0.345748 10 1 0 -0.158947 -1.085833 1.542093 11 6 0 1.339806 -0.747261 -0.187163 12 6 0 1.340306 0.746189 -0.187363 13 1 0 1.393515 -1.198433 -1.199042 14 1 0 2.092931 -1.197811 0.491732 15 1 0 2.094042 1.196395 0.491101 16 1 0 1.394068 1.196985 -1.199419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459718 0.000000 3 C 2.412792 1.347359 0.000000 4 C 2.739289 2.412789 1.459701 0.000000 5 H 1.107471 2.170113 3.371357 3.841885 0.000000 6 H 1.111298 2.172953 2.765390 2.680090 1.830250 7 H 2.212859 1.098719 2.140904 3.429428 2.457830 8 H 3.429423 2.140899 1.098721 2.212849 4.291981 9 H 3.841860 3.371359 2.170121 1.107461 4.940517 10 H 2.680205 2.765416 2.172958 1.111288 3.752100 11 C 2.702960 2.943892 2.579645 1.793354 3.607813 12 C 1.793085 2.579442 2.943810 2.703195 2.374435 13 H 3.455503 3.351047 2.828718 2.319217 4.288935 14 H 3.447382 3.899994 3.461938 2.308343 4.329662 15 H 2.308166 3.461849 3.900150 3.447967 2.630345 16 H 2.319102 2.828327 3.350603 3.455428 2.561180 6 7 8 9 10 6 H 0.000000 7 H 3.053251 0.000000 8 H 3.842345 2.505846 0.000000 9 H 3.752010 4.291996 2.457855 0.000000 10 H 2.171446 3.842349 3.053244 1.830270 0.000000 11 C 2.931314 3.874629 3.357197 2.374622 2.313270 12 C 2.313131 3.356923 3.874489 3.607948 2.931737 13 H 3.890683 4.099999 3.287324 2.561032 3.152243 14 H 3.373856 4.895593 4.238972 2.630696 2.487318 15 H 2.487466 4.238689 4.895667 4.330188 3.374776 16 H 3.152259 3.286841 4.099382 4.288680 3.890887 11 12 13 14 15 11 C 0.000000 12 C 1.493450 0.000000 13 H 1.109206 2.192687 0.000000 14 H 1.109545 2.192430 1.829727 0.000000 15 H 2.192422 1.109557 3.013722 2.394206 0.000000 16 H 2.192647 1.109218 2.395418 3.013876 1.829705 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): 4.5349881 4.2314219 2.6073489 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 143.6287983106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000127 0.000000 0.000205 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) = 0.470215325790E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=8.19D-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=4.03D-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 0.060236455 -0.021211102 -0.025165468 2 6 0.002052682 -0.002826929 -0.003949520 3 6 0.002053844 0.002824994 -0.003945019 4 6 0.060266624 0.021168440 -0.025152562 5 1 0.002249882 -0.001246584 -0.001416796 6 1 -0.001369615 0.000968713 -0.000608750 7 1 -0.002351835 0.001200539 0.003643938 8 1 -0.002354096 -0.001199264 0.003644965 9 1 0.002252151 0.001245202 -0.001416090 10 1 -0.001371251 -0.000967195 -0.000608589 11 6 -0.061245600 -0.015690306 0.027608591 12 6 -0.061218959 0.015734174 0.027626530 13 1 0.000242885 0.001817741 0.000753318 14 1 0.000158933 0.001784048 -0.000885061 15 1 0.000158979 -0.001787285 -0.000884950 16 1 0.000238921 -0.001815184 0.000755464 ------------------------------------------------------------------- Cartesian Forces: Max 0.061245600 RMS 0.019936361 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 = 0.000005357 at pt 19 Maximum DWI gradient std dev = 0.001481131 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24475 # 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 -0.191326 1.363917 0.462005 2 6 0 -1.235036 0.673552 -0.300165 3 6 0 -1.235663 -0.672420 -0.300275 4 6 0 -0.192707 -1.363891 0.461893 5 1 0 -0.195191 2.466261 0.341415 6 1 0 -0.161530 1.088559 1.540018 7 1 0 -1.891855 1.257807 -0.958528 8 1 0 -1.892998 -1.255945 -0.958772 9 1 0 -0.197457 -2.466191 0.341022 10 1 0 -0.162749 -1.088775 1.539953 11 6 0 1.323253 -0.751314 -0.179673 12 6 0 1.323761 0.750253 -0.179868 13 1 0 1.393734 -1.192607 -1.196533 14 1 0 2.092955 -1.192153 0.489291 15 1 0 2.094067 1.190727 0.488660 16 1 0 1.394274 1.191168 -1.196903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465209 0.000000 3 C 2.412131 1.345972 0.000000 4 C 2.727808 2.412127 1.465193 0.000000 5 H 1.108927 2.169495 3.368332 3.832047 0.000000 6 H 1.113024 2.170465 2.764324 2.679149 1.826429 7 H 2.218327 1.098274 2.142349 3.431909 2.455378 8 H 3.431905 2.142344 1.098276 2.218318 4.292768 9 H 3.832022 3.368334 2.169504 1.108917 4.932452 10 H 2.679270 2.764350 2.170468 1.113013 3.751776 11 C 2.679534 2.930803 2.562971 1.756415 3.595830 12 C 1.756153 2.562772 2.930725 2.679765 2.350241 13 H 3.434963 3.346111 2.826234 2.301414 4.275193 14 H 3.428144 3.896103 3.460236 2.292269 4.317577 15 H 2.292100 3.460151 3.896259 3.428720 2.624761 16 H 2.301292 2.825835 3.345665 3.434886 2.553171 6 7 8 9 10 6 H 0.000000 7 H 3.043912 0.000000 8 H 3.839093 2.513752 0.000000 9 H 3.751683 4.292781 2.455406 0.000000 10 H 2.177335 3.839097 3.043901 1.826448 0.000000 11 C 2.923534 3.870414 3.347525 2.350422 2.297650 12 C 2.297509 3.347254 3.870280 3.595962 2.923956 13 H 3.887322 4.105638 3.295929 2.553033 3.149884 14 H 3.374667 4.896651 4.241318 2.625099 2.490537 15 H 2.490685 4.241040 4.896729 4.318093 3.375583 16 H 3.149888 3.295437 4.105025 4.274938 3.887524 11 12 13 14 15 11 C 0.000000 12 C 1.501567 0.000000 13 H 1.110725 2.193902 0.000000 14 H 1.110987 2.193712 1.825078 0.000000 15 H 2.193706 1.110998 3.001769 2.382880 0.000000 16 H 2.193864 1.110738 2.383775 3.001936 1.825057 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): 4.5610785 4.2847704 2.6274237 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 143.8940120585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000152 0.000000 0.000226 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) = 0.368949856766E-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=6.23D-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 0.058900284 -0.021111639 -0.025757634 2 6 0.002875860 -0.002207592 -0.003456659 3 6 0.002877296 0.002205000 -0.003452014 4 6 0.058938745 0.021074040 -0.025748752 5 1 0.002383639 -0.001256731 -0.001512751 6 1 -0.000989221 0.000887397 -0.000819890 7 1 -0.002288007 0.001214755 0.003780756 8 1 -0.002290153 -0.001213590 0.003781853 9 1 0.002386095 0.001255453 -0.001512108 10 1 -0.000990560 -0.000886146 -0.000819905 11 6 -0.060588842 -0.014200950 0.027560473 12 6 -0.060555740 0.014240339 0.027574908 13 1 -0.000109857 0.001832686 0.000882667 14 1 -0.000218182 0.001768983 -0.000692933 15 1 -0.000218135 -0.001771980 -0.000692590 16 1 -0.000113222 -0.001830026 0.000884578 ------------------------------------------------------------------- Cartesian Forces: Max 0.060588842 RMS 0.019660387 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= -0.0004695645 Current lowest Hessian eigenvalue = 0.0020902155 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006290 at pt 19 Maximum DWI gradient std dev = 0.001315220 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49419 # 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 -0.175310 1.358145 0.454841 2 6 0 -1.234140 0.672998 -0.301051 3 6 0 -1.234766 -0.671867 -0.301160 4 6 0 -0.176679 -1.358128 0.454732 5 1 0 -0.187178 2.462158 0.336284 6 1 0 -0.164227 1.091335 1.537194 7 1 0 -1.899356 1.261880 -0.945970 8 1 0 -1.900506 -1.260015 -0.946210 9 1 0 -0.189436 -2.462092 0.335893 10 1 0 -0.165449 -1.091547 1.537128 11 6 0 1.306680 -0.755021 -0.172102 12 6 0 1.307198 0.753970 -0.172294 13 1 0 1.392892 -1.186622 -1.193597 14 1 0 2.091816 -1.186445 0.487420 15 1 0 2.092928 1.185009 0.486791 16 1 0 1.393423 1.185192 -1.193961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470347 0.000000 3 C 2.411416 1.344865 0.000000 4 C 2.716273 2.411411 1.470331 0.000000 5 H 1.110424 2.168737 3.365395 3.822137 0.000000 6 H 1.114808 2.167686 2.763056 2.678012 1.822599 7 H 2.223482 1.097823 2.144024 3.434243 2.452834 8 H 3.434240 2.144018 1.097825 2.223475 4.293583 9 H 3.822114 3.365396 2.168746 1.110414 4.924250 10 H 2.678140 2.763082 2.167689 1.114798 3.751176 11 C 2.656092 2.917470 2.546079 1.719597 3.583338 12 C 1.719348 2.545886 2.917396 2.656316 2.325880 13 H 3.413568 3.340078 2.822411 2.282533 4.260370 14 H 3.408204 3.891169 3.457281 2.275217 4.304527 15 H 2.275061 3.457200 3.891324 3.408767 2.617756 16 H 2.282408 2.822006 3.339631 3.413486 2.543736 6 7 8 9 10 6 H 0.000000 7 H 3.034116 0.000000 8 H 3.835467 2.521896 0.000000 9 H 3.751080 4.293596 2.452863 0.000000 10 H 2.182882 3.835470 3.034102 1.822617 0.000000 11 C 2.914497 3.865932 3.337710 2.326051 2.280764 12 C 2.280626 3.337445 3.865806 3.583465 2.914919 13 H 3.882129 4.110399 3.303492 2.543605 3.145525 14 H 3.373430 4.896770 4.242564 2.618080 2.491212 15 H 2.491359 4.242292 4.896851 4.305032 3.374342 16 H 3.145519 3.302995 4.109792 4.260114 3.882328 11 12 13 14 15 11 C 0.000000 12 C 1.508992 0.000000 13 H 1.112278 2.194608 0.000000 14 H 1.112445 2.194552 1.820526 0.000000 15 H 2.194549 1.112456 2.989714 2.371454 0.000000 16 H 2.194572 1.112290 2.371814 2.989892 1.820504 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): 4.5885259 4.3400164 2.6479015 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 144.1759117675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 -0.000193 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) = 0.270287931259E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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= 45 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 0.055934402 -0.020268612 -0.025556368 2 6 0.003533659 -0.001705423 -0.002963519 3 6 0.003535839 0.001702364 -0.002958784 4 6 0.055982043 0.020238216 -0.025552764 5 1 0.002456060 -0.001221885 -0.001587020 6 1 -0.000647185 0.000816722 -0.000973330 7 1 -0.002193156 0.001206956 0.003864822 8 1 -0.002195104 -0.001205951 0.003866009 9 1 0.002458700 0.001220817 -0.001586468 10 1 -0.000648146 -0.000815675 -0.000973596 11 6 -0.058196963 -0.012399070 0.026737916 12 6 -0.058156427 0.012431795 0.026747743 13 1 -0.000397427 0.001818900 0.000961345 14 1 -0.000533190 0.001721097 -0.000494744 15 1 -0.000533014 -0.001723941 -0.000494192 16 1 -0.000400092 -0.001816310 0.000962948 ------------------------------------------------------------------- Cartesian Forces: Max 0.058196963 RMS 0.018834536 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 = 0.000007480 at pt 19 Maximum DWI gradient std dev = 0.001271697 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74363 # 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 -0.159485 1.352400 0.447443 2 6 0 -1.233024 0.672546 -0.301844 3 6 0 -1.233649 -0.671416 -0.301951 4 6 0 -0.160839 -1.352392 0.447334 5 1 0 -0.178559 2.458025 0.330630 6 1 0 -0.165971 1.094059 1.533763 7 1 0 -1.906931 1.266131 -0.932489 8 1 0 -1.908088 -1.264263 -0.932725 9 1 0 -0.180807 -2.457962 0.330240 10 1 0 -0.167196 -1.094268 1.533696 11 6 0 1.290116 -0.758367 -0.164452 12 6 0 1.290647 0.757324 -0.164642 13 1 0 1.391126 -1.180388 -1.190300 14 1 0 2.089629 -1.180626 0.486131 15 1 0 2.090742 1.179180 0.485503 16 1 0 1.391649 1.178966 -1.190660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475167 0.000000 3 C 2.410653 1.343962 0.000000 4 C 2.704792 2.410647 1.475153 0.000000 5 H 1.111942 2.167914 3.362554 3.812244 0.000000 6 H 1.116634 2.164653 2.761645 2.676840 1.818816 7 H 2.228279 1.097364 2.145921 3.436482 2.450174 8 H 3.436481 2.145915 1.097366 2.228275 4.294503 9 H 3.812223 3.362554 2.167922 1.111933 4.915987 10 H 2.676973 2.761671 2.164654 1.116625 3.750504 11 C 2.632697 2.903897 2.529002 1.682979 3.570334 12 C 1.682750 2.528819 2.903829 2.632912 2.301357 13 H 3.391403 3.332999 2.817386 2.262748 4.244430 14 H 3.387658 3.885250 3.453193 2.257346 4.290528 15 H 2.257205 3.453116 3.885404 3.388205 2.609436 16 H 2.262626 2.816977 3.332552 3.391314 2.532956 6 7 8 9 10 6 H 0.000000 7 H 3.023731 0.000000 8 H 3.831477 2.530394 0.000000 9 H 3.750405 4.294515 2.450204 0.000000 10 H 2.188327 3.831479 3.023713 1.818833 0.000000 11 C 2.904411 3.861293 3.327865 2.301512 2.262807 12 C 2.262677 3.327609 3.861175 3.570455 2.904832 13 H 3.875330 4.114499 3.310317 2.532827 3.139418 14 H 3.370379 4.896079 4.242863 2.609745 2.489600 15 H 2.489749 4.242600 4.896165 4.291019 3.371284 16 H 3.139406 3.309816 4.113899 4.244172 3.875526 11 12 13 14 15 11 C 0.000000 12 C 1.515691 0.000000 13 H 1.113854 2.194721 0.000000 14 H 1.113904 2.194886 1.816130 0.000000 15 H 2.194888 1.113914 2.977472 2.359806 0.000000 16 H 2.194691 1.113865 2.359354 2.977662 1.816109 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): 4.6172550 4.3970452 2.6687005 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 144.4735358923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000194 0.000000 0.000282 Rot= 1.000000 0.000000 -0.000210 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) = 0.177207201257E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.051029153 -0.018535270 -0.024414667 2 6 0.003987081 -0.001290393 -0.002464999 3 6 0.003990473 0.001287120 -0.002460270 4 6 0.051085311 0.018513927 -0.024417077 5 1 0.002456497 -0.001132955 -0.001637237 6 1 -0.000356966 0.000762381 -0.001059674 7 1 -0.002069816 0.001171375 0.003885459 8 1 -0.002071471 -0.001170584 0.003886749 9 1 0.002459296 0.001132192 -0.001636802 10 1 -0.000357486 -0.000761460 -0.001060249 11 6 -0.053724053 -0.010195237 0.024998076 12 6 -0.053676655 0.010219381 0.025002733 13 1 -0.000606144 0.001769894 0.000981998 14 1 -0.000768803 0.001635195 -0.000294002 15 1 -0.000768381 -0.001637994 -0.000293278 16 1 -0.000608037 -0.001767572 0.000983240 ------------------------------------------------------------------- Cartesian Forces: Max 0.053724053 RMS 0.017348301 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 = 0.000008791 at pt 19 Maximum DWI gradient std dev = 0.001371331 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99307 # 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 -0.143900 1.346762 0.439790 2 6 0 -1.231678 0.672171 -0.302554 3 6 0 -1.232302 -0.671041 -0.302660 4 6 0 -0.145235 -1.346759 0.439678 5 1 0 -0.169177 2.453914 0.324223 6 1 0 -0.166899 1.096911 1.529765 7 1 0 -1.914814 1.270648 -0.917646 8 1 0 -1.915977 -1.268777 -0.917877 9 1 0 -0.171414 -2.453853 0.323836 10 1 0 -0.168125 -1.097116 1.529695 11 6 0 1.273601 -0.761285 -0.156710 12 6 0 1.274149 0.760249 -0.156899 13 1 0 1.388537 -1.173759 -1.186689 14 1 0 2.086468 -1.174601 0.485476 15 1 0 2.087584 1.173145 0.484852 16 1 0 1.389054 1.172345 -1.187044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479665 0.000000 3 C 2.409850 1.343212 0.000000 4 C 2.693521 2.409843 1.479654 0.000000 5 H 1.113454 2.167110 3.359845 3.802501 0.000000 6 H 1.118481 2.161377 2.760167 2.675870 1.815156 7 H 2.232613 1.096899 2.148066 3.438686 2.447367 8 H 3.438685 2.148061 1.096901 2.232614 4.295643 9 H 3.802483 3.359844 2.167117 1.113446 4.907767 10 H 2.676009 2.760192 2.161374 1.118473 3.750064 11 C 2.609403 2.890068 2.511772 1.646679 3.556741 12 C 1.646480 2.511601 2.890006 2.609604 2.276657 13 H 3.368504 3.324858 2.811233 2.242199 4.227214 14 H 3.366586 3.878357 3.448038 2.238802 4.275518 15 H 2.238681 3.447968 3.878510 3.367111 2.599834 16 H 2.242088 2.810824 3.324412 3.368404 2.520800 6 7 8 9 10 6 H 0.000000 7 H 3.012509 0.000000 8 H 3.827101 2.539426 0.000000 9 H 3.749962 4.295652 2.447397 0.000000 10 H 2.194028 3.827102 3.012484 1.815170 0.000000 11 C 2.893463 3.856652 3.318182 2.276791 2.243952 12 C 2.243835 3.317940 3.856544 3.556853 2.893883 13 H 3.867098 4.118208 3.316791 2.520669 3.131743 14 H 3.365706 4.894717 4.242385 2.600124 2.485878 15 H 2.486031 4.242133 4.894806 4.275992 3.366602 16 H 3.131729 3.316290 4.117615 4.226952 3.867290 11 12 13 14 15 11 C 0.000000 12 C 1.521534 0.000000 13 H 1.115438 2.194069 0.000000 14 H 1.115341 2.194574 1.811972 0.000000 15 H 2.194581 1.115349 2.964906 2.347747 0.000000 16 H 2.194047 1.115448 2.346104 2.965108 1.811954 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): 4.6472411 4.4557935 2.6897306 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 144.7864070429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.932443903500E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.043884106 -0.015759660 -0.022185473 2 6 0.004178220 -0.000936649 -0.001948797 3 6 0.004183193 0.000933492 -0.001944218 4 6 0.043945540 0.015748462 -0.022193639 5 1 0.002368177 -0.000979303 -0.001658843 6 1 -0.000132168 0.000730948 -0.001068258 7 1 -0.001917179 0.001096897 0.003823352 8 1 -0.001918427 -0.001096368 0.003824747 9 1 0.002371073 0.000978904 -0.001658545 10 1 -0.000132206 -0.000730060 -0.001069159 11 6 -0.046814656 -0.007523643 0.022195995 12 6 -0.046763447 0.007538002 0.022195871 13 1 -0.000719892 0.001673638 0.000936653 14 1 -0.000906045 0.001501141 -0.000094019 15 1 -0.000905303 -0.001504004 -0.000093183 16 1 -0.000720986 -0.001671797 0.000937516 ------------------------------------------------------------------- Cartesian Forces: Max 0.046814656 RMS 0.015093616 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 = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.001682150 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 3.24250 # 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 -0.128658 1.341373 0.431811 2 6 0 -1.230072 0.671852 -0.303186 3 6 0 -1.230693 -0.670724 -0.303290 4 6 0 -0.129968 -1.341373 0.431695 5 1 0 -0.158727 2.449924 0.316613 6 1 0 -0.167148 1.100221 1.525190 7 1 0 -1.923426 1.275569 -0.900642 8 1 0 -1.924594 -1.273696 -0.900866 9 1 0 -0.160951 -2.449864 0.316227 10 1 0 -0.168373 -1.100422 1.525116 11 6 0 1.257220 -0.763627 -0.148841 12 6 0 1.257787 0.762595 -0.149031 13 1 0 1.385212 -1.166500 -1.182786 14 1 0 2.082361 -1.168227 0.485607 15 1 0 2.083481 1.166757 0.484987 16 1 0 1.385725 1.165092 -1.183138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483776 0.000000 3 C 2.409023 1.342576 0.000000 4 C 2.682746 2.409015 1.483768 0.000000 5 H 1.114926 2.166442 3.357355 3.793152 0.000000 6 H 1.120319 2.157838 2.758752 2.675536 1.811747 7 H 2.236281 1.096435 2.150527 3.440930 2.444378 8 H 3.440931 2.150521 1.096436 2.236287 4.297195 9 H 3.793136 3.357351 2.166446 1.114920 4.899789 10 H 2.675679 2.758776 2.157831 1.120313 3.750403 11 C 2.586280 2.875942 2.494434 1.610933 3.542382 12 C 1.610774 2.494282 2.875888 2.586463 2.251759 13 H 3.344869 3.315561 2.803973 2.221014 4.208380 14 H 3.345084 3.870438 3.441830 2.219749 4.259348 15 H 2.219657 3.441769 3.870590 3.345581 2.588893 16 H 2.220921 2.803568 3.315117 3.344754 2.507066 6 7 8 9 10 6 H 0.000000 7 H 2.999987 0.000000 8 H 3.822283 2.549266 0.000000 9 H 3.750298 4.297201 2.444406 0.000000 10 H 2.200643 3.822283 2.999955 1.811757 0.000000 11 C 2.881863 3.852277 3.309026 2.251864 2.224383 12 C 2.224286 3.308804 3.852180 3.542482 2.882279 13 H 3.857587 4.121940 3.323520 2.506927 3.122615 14 H 3.359594 4.892868 4.241358 2.589157 2.480116 15 H 2.480278 4.241121 4.892960 4.259801 3.360478 16 H 3.122605 3.323025 4.121357 4.208113 3.857773 11 12 13 14 15 11 C 0.000000 12 C 1.526222 0.000000 13 H 1.117018 2.192326 0.000000 14 H 1.116728 2.193344 1.808192 0.000000 15 H 2.193360 1.116734 2.951801 2.334984 0.000000 16 H 2.192314 1.117027 2.331592 2.952014 1.808177 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): 4.6784858 4.5162109 2.7108371 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 145.1141155771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = 0.224171879381E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 0.034290391 -0.011813003 -0.018745958 2 6 0.004011801 -0.000620710 -0.001391407 3 6 0.004018516 0.000618122 -0.001387224 4 6 0.034350303 0.011811661 -0.018758129 5 1 0.002163057 -0.000750243 -0.001643082 6 1 0.000010490 0.000731857 -0.000987408 7 1 -0.001728479 0.000962784 0.003643884 8 1 -0.001729192 -0.000962553 0.003645353 9 1 0.002165896 0.000750200 -0.001642918 10 1 0.000010912 -0.000730903 -0.000988562 11 6 -0.037169303 -0.004402199 0.018211641 12 6 -0.037120693 0.004406842 0.018208487 13 1 -0.000715314 0.001509811 0.000817969 14 1 -0.000921884 0.001302046 0.000098993 15 1 -0.000920845 -0.001305049 0.000099862 16 1 -0.000715656 -0.001508663 0.000818499 ------------------------------------------------------------------- Cartesian Forces: Max 0.037169303 RMS 0.011991186 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 = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002406697 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.49190 # 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 -0.114008 1.336573 0.423326 2 6 0 -1.228149 0.671580 -0.303705 3 6 0 -1.228767 -0.670452 -0.303808 4 6 0 -0.115290 -1.336570 0.423204 5 1 0 -0.146633 2.446300 0.306776 6 1 0 -0.166922 1.104758 1.519945 7 1 0 -1.933675 1.281092 -0.879849 8 1 0 -1.934845 -1.279219 -0.880064 9 1 0 -0.148841 -2.446240 0.306390 10 1 0 -0.168143 -1.104953 1.519865 11 6 0 1.241201 -0.765071 -0.140776 12 6 0 1.241790 0.764038 -0.140968 13 1 0 1.381306 -1.158196 -1.178586 14 1 0 2.077274 -1.161281 0.486906 15 1 0 2.078402 1.159792 0.486291 16 1 0 1.381820 1.156793 -1.178934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487314 0.000000 3 C 2.408228 1.342032 0.000000 4 C 2.673143 2.408219 1.487310 0.000000 5 H 1.116308 2.166102 3.355290 3.784792 0.000000 6 H 1.122101 2.153961 2.757710 2.676862 1.808847 7 H 2.238868 1.095998 2.153426 3.443345 2.441169 8 H 3.443347 2.153421 1.095999 2.238879 4.299510 9 H 3.784780 3.355283 2.166103 1.116305 4.892541 10 H 2.677008 2.757732 2.153949 1.122098 3.752792 11 C 2.563534 2.861503 2.477150 1.576310 3.526938 12 C 1.576202 2.477021 2.861457 2.563692 2.226702 13 H 3.320536 3.304959 2.795642 2.199397 4.187277 14 H 3.323407 3.861382 3.434538 2.200482 4.241798 15 H 2.200426 3.434490 3.861530 3.323866 2.576453 16 H 2.199332 2.795245 3.304517 3.320399 2.491251 6 7 8 9 10 6 H 0.000000 7 H 2.985217 0.000000 8 H 3.816929 2.560311 0.000000 9 H 3.752683 4.299511 2.441193 0.000000 10 H 2.209711 3.816927 2.985174 1.808852 0.000000 11 C 2.870029 3.848746 3.301236 2.226769 2.204427 12 C 2.204358 3.301040 3.848659 3.527020 2.870436 13 H 3.847082 4.126557 3.331760 2.491096 3.112115 14 H 3.352390 4.890901 4.240238 2.576683 2.472261 15 H 2.472438 4.240024 4.890997 4.242221 3.353253 16 H 3.112115 3.331277 4.125984 4.186998 3.847258 11 12 13 14 15 11 C 0.000000 12 C 1.529109 0.000000 13 H 1.118582 2.188858 0.000000 14 H 1.118028 2.190688 1.805061 0.000000 15 H 2.190711 1.118031 2.937827 2.321073 0.000000 16 H 2.188859 1.118588 2.314989 2.938052 1.805051 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): 4.7108586 4.5780374 2.7315727 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 145.4543031048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000288 0.000000 0.000489 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) = -0.310809435291E-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 0.022333850 -0.006669048 -0.014062594 2 6 0.003313368 -0.000317812 -0.000745152 3 6 0.003321471 0.000316424 -0.000741746 4 6 0.022381399 0.006675124 -0.014075059 5 1 0.001790956 -0.000440758 -0.001572191 6 1 0.000048815 0.000779755 -0.000807847 7 1 -0.001480718 0.000727426 0.003280560 8 1 -0.001480765 -0.000727476 0.003282005 9 1 0.001793413 0.000440956 -0.001572103 10 1 0.000049551 -0.000778650 -0.000809050 11 6 -0.024712052 -0.001081219 0.013018153 12 6 -0.024676029 0.001078059 0.013015296 13 1 -0.000554572 0.001242912 0.000624251 14 1 -0.000787735 0.001010298 0.000270034 15 1 -0.000786608 -0.001013380 0.000270854 16 1 -0.000554343 -0.001242611 0.000624589 ------------------------------------------------------------------- Cartesian Forces: Max 0.024712052 RMS 0.008059559 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 = 0.004253527 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 3.74116 # 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 -0.100788 1.333475 0.413817 2 6 0 -1.225914 0.671355 -0.303889 3 6 0 -1.226524 -0.670228 -0.303989 4 6 0 -0.102039 -1.333466 0.413686 5 1 0 -0.131851 2.443879 0.291734 6 1 0 -0.166841 1.113065 1.513728 7 1 0 -1.948023 1.287323 -0.851379 8 1 0 -1.949192 -1.285450 -0.851582 9 1 0 -0.134039 -2.443816 0.291350 10 1 0 -0.168055 -1.113247 1.513637 11 6 0 1.226487 -0.764878 -0.132375 12 6 0 1.227099 0.763840 -0.132568 13 1 0 1.377659 -1.148124 -1.173968 14 1 0 2.071190 -1.153525 0.490498 15 1 0 2.072327 1.152007 0.489891 16 1 0 1.378176 1.146719 -1.174313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489769 0.000000 3 C 2.407770 1.341584 0.000000 4 C 2.666941 2.407762 1.489768 0.000000 5 H 1.117527 2.166467 3.354230 3.779431 0.000000 6 H 1.123720 2.149528 2.758107 2.683245 1.807086 7 H 2.239448 1.095720 2.156897 3.446242 2.437788 8 H 3.446244 2.156893 1.095721 2.239460 4.303231 9 H 3.779422 3.354220 2.166464 1.117527 4.887695 10 H 2.683389 2.758128 2.149509 1.123720 3.761317 11 C 2.542256 2.847183 2.460828 1.544816 3.510138 12 C 1.544767 2.460727 2.847140 2.542379 2.202115 13 H 3.296240 3.293347 2.786937 2.178188 4.162858 14 H 3.302808 3.851251 3.426325 2.182018 4.223058 15 H 2.182005 3.426296 3.851391 3.303218 2.562538 16 H 2.178158 2.786556 3.292905 3.296073 2.472267 6 7 8 9 10 6 H 0.000000 7 H 2.965923 0.000000 8 H 3.811081 2.572774 0.000000 9 H 3.761208 4.303227 2.437803 0.000000 10 H 2.226312 3.811079 2.965866 1.807085 0.000000 11 C 2.859665 3.847857 3.297452 2.202137 2.185283 12 C 2.185250 3.297290 3.847778 3.510193 2.860053 13 H 3.836947 4.134685 3.345255 2.472085 3.100592 14 H 3.345626 4.890035 4.240525 2.562722 2.462246 15 H 2.462445 4.240345 4.890129 4.223436 3.346453 16 H 3.100609 3.344795 4.134124 4.162559 3.837102 11 12 13 14 15 11 C 0.000000 12 C 1.528718 0.000000 13 H 1.120110 2.182381 0.000000 14 H 1.119170 2.185633 1.803182 0.000000 15 H 2.185660 1.119169 2.922600 2.305533 0.000000 16 H 2.182394 1.120113 2.294842 2.922839 1.803177 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): 4.7428511 4.6390866 2.7498606 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 145.7888495839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000383 0.000000 0.000669 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) = -0.639909195516E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.009206580 -0.000769467 -0.008485225 2 6 0.001736026 0.000001240 0.000097106 3 6 0.001743906 -0.000000592 0.000099164 4 6 0.009229297 0.000777572 -0.008492508 5 1 0.001161536 -0.000082560 -0.001406201 6 1 -0.000035531 0.000890376 -0.000543669 7 1 -0.001089573 0.000299406 0.002594867 8 1 -0.001088865 -0.000299593 0.002596041 9 1 0.001162996 0.000082766 -0.001406005 10 1 -0.000034874 -0.000889124 -0.000544539 11 6 -0.010344393 0.001473350 0.006981628 12 6 -0.010331429 -0.001480221 0.006983152 13 1 -0.000179857 0.000810164 0.000380072 14 1 -0.000478527 0.000586333 0.000382459 15 1 -0.000477828 -0.000589026 0.000383206 16 1 -0.000179465 -0.000810623 0.000380453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010344393 RMS 0.003721919 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 = 0.000009371 at pt 33 Maximum DWI gradient std dev = 0.010589543 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98922 # 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 -0.092786 1.336460 0.402205 2 6 0 -1.224773 0.671209 -0.302155 3 6 0 -1.225371 -0.670078 -0.302253 4 6 0 -0.094016 -1.336439 0.402067 5 1 0 -0.116161 2.445969 0.262981 6 1 0 -0.169214 1.134454 1.506017 7 1 0 -1.971503 1.291522 -0.810863 8 1 0 -1.972658 -1.289647 -0.811052 9 1 0 -0.118335 -2.445899 0.262606 10 1 0 -0.170421 -1.134609 1.505915 11 6 0 1.218428 -0.762432 -0.124084 12 6 0 1.219047 0.761381 -0.124271 13 1 0 1.380425 -1.137381 -1.168382 14 1 0 2.065424 -1.146665 0.499733 15 1 0 2.066567 1.145103 0.499144 16 1 0 1.380948 1.135963 -1.168716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489992 0.000000 3 C 2.409399 1.341287 0.000000 4 C 2.672900 2.409396 1.489989 0.000000 5 H 1.118454 2.167527 3.355530 3.785029 0.000000 6 H 1.124744 2.144362 2.764352 2.707337 1.807768 7 H 2.236767 1.095982 2.159461 3.449976 2.434786 8 H 3.449978 2.159459 1.095983 2.236770 4.307546 9 H 3.785021 3.355521 2.167518 1.118455 4.891868 10 H 2.707469 2.764372 2.144337 1.124746 3.790563 11 C 2.530141 2.838356 2.452025 1.526050 3.496396 12 C 1.526041 2.451944 2.838298 2.530221 2.184166 13 H 3.279784 3.287613 2.785448 2.163310 4.138715 14 H 3.291396 3.843577 3.420475 2.169961 4.209795 15 H 2.169982 3.420464 3.843693 3.291747 2.551925 16 H 2.163304 2.785086 3.287163 3.279581 2.450960 6 7 8 9 10 6 H 0.000000 7 H 2.939532 0.000000 8 H 3.807556 2.581169 0.000000 9 H 3.790460 4.307538 2.434784 0.000000 10 H 2.269063 3.807554 2.939461 1.807765 0.000000 11 C 2.860237 3.855652 3.306495 2.184153 2.173549 12 C 2.173544 3.306367 3.855563 3.496414 2.860578 13 H 3.836017 4.154853 3.375505 2.450760 3.091439 14 H 3.348091 4.894812 4.247906 2.552066 2.451846 15 H 2.452065 4.247771 4.894891 4.210112 3.348849 16 H 3.091473 3.375082 4.154296 4.138390 3.836130 11 12 13 14 15 11 C 0.000000 12 C 1.523814 0.000000 13 H 1.121333 2.172903 0.000000 14 H 1.119904 2.178617 1.803307 0.000000 15 H 2.178634 1.119901 2.908809 2.291768 0.000000 16 H 2.172918 1.121333 2.273344 2.909058 1.803306 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): 4.7610977 4.6802368 2.7534741 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 145.9770188893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.789556928885E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.001006658 0.002916687 -0.004424071 2 6 -0.000625949 0.000265729 0.001176769 3 6 -0.000621674 -0.000263138 0.001177211 4 6 0.001008476 -0.002912717 -0.004424443 5 1 0.000358763 0.000064184 -0.001101543 6 1 -0.000113590 0.000975450 -0.000364118 7 1 -0.000407024 -0.000294780 0.001505787 8 1 -0.000405969 0.000294695 0.001506243 9 1 0.000358863 -0.000064199 -0.001101003 10 1 -0.000113590 -0.000974366 -0.000364284 11 6 -0.000389260 0.000956632 0.002591183 12 6 -0.000391869 -0.000962387 0.002596030 13 1 0.000306826 0.000264345 0.000222787 14 1 -0.000138755 0.000135640 0.000389685 15 1 -0.000138899 -0.000136900 0.000390490 16 1 0.000306994 -0.000264874 0.000223280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424443 RMS 0.001355466 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 = 0.000002224 at pt 32 Maximum DWI gradient std dev = 0.033404972 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23860 NET REACTION COORDINATE UP TO THIS POINT = 4.22783 # 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 -0.091073 1.345218 0.389997 2 6 0 -1.227296 0.671060 -0.296880 3 6 0 -1.227885 -0.669923 -0.296977 4 6 0 -0.092300 -1.345190 0.389861 5 1 0 -0.109461 2.451950 0.225640 6 1 0 -0.172306 1.167402 1.497882 7 1 0 -1.993168 1.288971 -0.779234 8 1 0 -1.994304 -1.287087 -0.779419 9 1 0 -0.111641 -2.451874 0.225286 10 1 0 -0.173519 -1.167528 1.497773 11 6 0 1.219797 -0.761269 -0.117761 12 6 0 1.220412 0.760203 -0.117936 13 1 0 1.395310 -1.132517 -1.161693 14 1 0 2.061889 -1.144286 0.514030 15 1 0 2.063026 1.142697 0.513471 16 1 0 1.395842 1.131085 -1.162012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489057 0.000000 3 C 2.413518 1.340984 0.000000 4 C 2.690408 2.413523 1.489054 0.000000 5 H 1.119020 2.166599 3.357096 3.800728 0.000000 6 H 1.125000 2.140217 2.776964 2.747222 1.809036 7 H 2.233434 1.095919 2.157660 3.452374 2.431181 8 H 3.452370 2.157658 1.095920 2.233430 4.306179 9 H 3.800719 3.357092 2.166589 1.119022 4.903825 10 H 2.747337 2.776983 2.140193 1.125002 3.837062 11 C 2.532487 2.841112 2.455933 1.523235 3.494228 12 C 1.523231 2.455859 2.841034 2.532538 2.179131 13 H 3.279672 3.298311 2.800514 2.159984 4.127643 14 H 3.293670 3.843409 3.421310 2.167098 4.210800 15 H 2.167119 3.421306 3.843503 3.293978 2.552781 16 H 2.159977 2.800166 3.297857 3.279453 2.436432 6 7 8 9 10 6 H 0.000000 7 H 2.918145 0.000000 8 H 3.811862 2.576059 0.000000 9 H 3.836971 4.306174 2.431169 0.000000 10 H 2.334931 3.811860 2.918074 1.809032 0.000000 11 C 2.875418 3.868356 3.323360 2.179118 2.171711 12 C 2.171714 3.323252 3.868250 3.494225 2.875710 13 H 3.849726 4.182304 3.414602 2.436250 3.087913 14 H 3.362067 4.902730 4.259825 2.552919 2.442405 15 H 2.442619 4.259718 4.902790 4.211077 3.362756 16 H 3.087951 3.414211 4.181749 4.127311 3.849802 11 12 13 14 15 11 C 0.000000 12 C 1.521473 0.000000 13 H 1.121794 2.168504 0.000000 14 H 1.120259 2.175900 1.803472 0.000000 15 H 2.175909 1.120257 2.903209 2.286983 0.000000 16 H 2.168514 1.121795 2.263602 2.903454 1.803473 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): 4.7545521 4.6840366 2.7366514 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 145.9130623103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000275 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) = -0.874415128720E-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=1.48D-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 0.000283519 0.002618827 -0.003400536 2 6 -0.001092757 0.000127274 0.001665701 3 6 -0.001090994 -0.000125445 0.001665903 4 6 0.000283259 -0.002617020 -0.003399986 5 1 0.000097602 -0.000061866 -0.000858679 6 1 -0.000033934 0.000864328 -0.000360166 7 1 -0.000229600 -0.000238134 0.000740739 8 1 -0.000229144 0.000238111 0.000740734 9 1 0.000097592 0.000061697 -0.000858194 10 1 -0.000034290 -0.000863625 -0.000360010 11 6 0.000680045 0.000068762 0.001644616 12 6 0.000679407 -0.000072120 0.001647968 13 1 0.000405660 0.000083720 0.000220820 14 1 -0.000111038 0.000046499 0.000344570 15 1 -0.000111286 -0.000046983 0.000345281 16 1 0.000405958 -0.000084024 0.000221238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400536 RMS 0.001085809 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 = 0.000000947 at pt 46 Maximum DWI gradient std dev = 0.031916836 at pt 35 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47466 # 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 -0.090034 1.354309 0.377427 2 6 0 -1.231054 0.670848 -0.290127 3 6 0 -1.231638 -0.669707 -0.290222 4 6 0 -0.091264 -1.354276 0.377294 5 1 0 -0.105965 2.457293 0.186671 6 1 0 -0.173588 1.202895 1.489188 7 1 0 -2.010331 1.285213 -0.755621 8 1 0 -2.011455 -1.283320 -0.755806 9 1 0 -0.108151 -2.457211 0.186336 10 1 0 -0.174817 -1.202999 1.489076 11 6 0 1.222530 -0.760959 -0.111944 12 6 0 1.223145 0.759883 -0.112107 13 1 0 1.414152 -1.130056 -1.154053 14 1 0 2.057821 -1.142511 0.530312 15 1 0 2.058954 1.140906 0.529786 16 1 0 1.414700 1.128613 -1.154360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.417779 1.340555 0.000000 4 C 2.708586 2.417788 1.488176 0.000000 5 H 1.119470 2.164381 3.357483 3.816361 0.000000 6 H 1.125131 2.137118 2.791489 2.789661 1.809596 7 H 2.230720 1.096085 2.155149 3.454449 2.426581 8 H 3.454441 2.155146 1.096085 2.230714 4.302480 9 H 3.816351 3.357482 2.164372 1.119472 4.914504 10 H 2.789763 2.791505 2.137095 1.125133 3.885709 11 C 2.537059 2.846383 2.462326 1.522311 3.494455 12 C 1.522309 2.462257 2.846298 2.537095 2.176465 13 H 3.283303 3.314625 2.821051 2.159068 4.120360 14 H 3.297085 3.844229 3.423064 2.164908 4.214101 15 H 2.164926 3.423064 3.844311 3.297366 2.556849 16 H 2.159059 2.820721 3.314181 3.283082 2.424082 6 7 8 9 10 6 H 0.000000 7 H 2.901650 0.000000 8 H 3.820867 2.568533 0.000000 9 H 3.885626 4.302477 2.426565 0.000000 10 H 2.405895 3.820860 2.901583 1.809592 0.000000 11 C 2.893007 3.879759 3.338574 2.176454 2.170539 12 C 2.170546 3.338480 3.879647 3.494440 2.893266 13 H 3.866563 4.209436 3.452082 2.423920 3.084846 14 H 3.376324 4.908903 4.270004 2.556989 2.430547 15 H 2.430749 4.269915 4.908955 4.214350 3.376960 16 H 3.084886 3.451718 4.208896 4.120034 3.866618 11 12 13 14 15 11 C 0.000000 12 C 1.520842 0.000000 13 H 1.122027 2.166566 0.000000 14 H 1.120619 2.174509 1.803206 0.000000 15 H 2.174514 1.120617 2.899716 2.283417 0.000000 16 H 2.166574 1.122028 2.258670 2.899953 1.803208 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): 4.7438073 4.6809891 2.7169786 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 145.8070447093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= -0.000004 0.000000 -0.000014 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) = -0.941337300554E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 0.000181630 0.002028936 -0.002662951 2 6 -0.000851877 0.000067349 0.001505738 3 6 -0.000851314 -0.000066594 0.001506049 4 6 0.000180701 -0.002027970 -0.002662398 5 1 0.000057973 -0.000129315 -0.000675063 6 1 -0.000002218 0.000712480 -0.000354006 7 1 -0.000185386 -0.000134269 0.000468748 8 1 -0.000185202 0.000134274 0.000468748 9 1 0.000058080 0.000129133 -0.000674752 10 1 -0.000002639 -0.000712062 -0.000353834 11 6 0.000582181 -0.000010145 0.001230632 12 6 0.000582616 0.000008642 0.001232941 13 1 0.000337180 0.000056888 0.000214827 14 1 -0.000119525 0.000045706 0.000269797 15 1 -0.000119735 -0.000045989 0.000270308 16 1 0.000337537 -0.000057065 0.000215216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662951 RMS 0.000859364 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 = 0.031337309 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72403 # 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 -0.089066 1.363284 0.364777 2 6 0 -1.234823 0.670622 -0.283001 3 6 0 -1.235406 -0.669479 -0.283094 4 6 0 -0.090300 -1.363247 0.364646 5 1 0 -0.102861 2.461717 0.146898 6 1 0 -0.174329 1.239677 1.479939 7 1 0 -2.025806 1.281590 -0.733820 8 1 0 -2.026923 -1.279690 -0.734002 9 1 0 -0.105049 -2.461632 0.146578 10 1 0 -0.175580 -1.239765 1.479824 11 6 0 1.225201 -0.760707 -0.106217 12 6 0 1.225819 0.759625 -0.106370 13 1 0 1.433396 -1.127985 -1.145978 14 1 0 2.053228 -1.140619 0.546924 15 1 0 2.054358 1.139000 0.546430 16 1 0 1.433967 1.126535 -1.146272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487332 0.000000 3 C 2.421974 1.340101 0.000000 4 C 2.726531 2.421984 1.487330 0.000000 5 H 1.119918 2.161983 3.357371 3.831178 0.000000 6 H 1.125227 2.134580 2.806964 2.833046 1.809831 7 H 2.228127 1.096436 2.152801 3.456584 2.421999 8 H 3.456575 2.152798 1.096437 2.228120 4.298386 9 H 3.831167 3.357372 2.161975 1.119920 4.923349 10 H 2.833139 2.806978 2.134558 1.125229 3.934837 11 C 2.541745 2.851609 2.468642 1.521614 3.494543 12 C 1.521612 2.468579 2.851525 2.541773 2.174086 13 H 3.287353 3.331533 2.842059 2.158468 4.113098 14 H 3.300322 3.844561 3.424327 2.162753 4.217293 15 H 2.162768 3.424332 3.844640 3.300583 2.561796 16 H 2.158458 2.841748 3.331110 3.287138 2.411812 6 7 8 9 10 6 H 0.000000 7 H 2.886253 0.000000 8 H 3.831560 2.561280 0.000000 9 H 3.934760 4.298385 2.421984 0.000000 10 H 2.479442 3.831551 2.886190 1.809828 0.000000 11 C 2.911376 3.890232 3.352576 2.174078 2.169610 12 C 2.169617 3.352492 3.890123 3.494522 2.911613 13 H 3.884076 4.235800 3.488057 2.411665 3.081580 14 H 3.390919 4.913849 4.278755 2.561935 2.418205 15 H 2.418392 4.278681 4.913901 4.217520 3.391515 16 H 3.081623 3.487719 4.235285 4.112781 3.884121 11 12 13 14 15 11 C 0.000000 12 C 1.520333 0.000000 13 H 1.122204 2.164936 0.000000 14 H 1.120961 2.173091 1.802850 0.000000 15 H 2.173094 1.120960 2.896388 2.279619 0.000000 16 H 2.164944 1.122205 2.254521 2.896616 1.802853 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): 4.7322497 4.6779031 2.6977721 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 145.6997550198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.chk" B after Tr= 0.000067 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) = -0.993775076665E-02 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=1.49D-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 0.000125304 0.001563762 -0.002018675 2 6 -0.000597694 0.000069281 0.001198311 3 6 -0.000597723 -0.000069051 0.001198757 4 6 0.000124257 -0.001563234 -0.002018254 5 1 0.000041238 -0.000176492 -0.000509393 6 1 0.000005940 0.000570818 -0.000346590 7 1 -0.000119103 -0.000099951 0.000350870 8 1 -0.000119016 0.000099953 0.000350937 9 1 0.000041406 0.000176344 -0.000509205 10 1 0.000005569 -0.000570574 -0.000346450 11 6 0.000404803 -0.000032906 0.000938939 12 6 0.000405540 0.000032335 0.000940562 13 1 0.000249278 0.000047501 0.000190191 14 1 -0.000109601 0.000039506 0.000194552 15 1 -0.000109782 -0.000039684 0.000194903 16 1 0.000249583 -0.000047607 0.000190546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018675 RMS 0.000658873 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 = 0.041507594 at pt 48 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97348 # 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 -0.088129 1.372214 0.352153 2 6 0 -1.238316 0.670398 -0.275770 3 6 0 -1.238899 -0.669253 -0.275860 4 6 0 -0.089369 -1.372175 0.352026 5 1 0 -0.099887 2.465291 0.106688 6 1 0 -0.174984 1.277489 1.470091 7 1 0 -2.040249 1.278057 -0.712421 8 1 0 -2.041363 -1.276151 -0.712597 9 1 0 -0.102076 -2.465202 0.106380 10 1 0 -0.176260 -1.277566 1.469973 11 6 0 1.227613 -0.760478 -0.100494 12 6 0 1.228235 0.759393 -0.100637 13 1 0 1.452122 -1.125917 -1.137699 14 1 0 2.048348 -1.138750 0.563252 15 1 0 2.049477 1.137122 0.562789 16 1 0 1.452716 1.124462 -1.137979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486528 0.000000 3 C 2.426162 1.339651 0.000000 4 C 2.744389 2.426172 1.486526 0.000000 5 H 1.120361 2.159616 3.356942 3.845315 0.000000 6 H 1.125301 2.132433 2.823131 2.877172 1.809802 7 H 2.225523 1.096818 2.150527 3.458715 2.417740 8 H 3.458707 2.150524 1.096819 2.225516 4.294059 9 H 3.845304 3.356943 2.159608 1.120362 4.930494 10 H 2.877259 2.823145 2.132412 1.125303 3.984138 11 C 2.546457 2.856385 2.474421 1.520983 3.494391 12 C 1.520981 2.474362 2.856306 2.546481 2.171862 13 H 3.291305 3.347853 2.862324 2.157803 4.105363 14 H 3.303640 3.844364 3.424986 2.160772 4.220483 15 H 2.160785 3.424996 3.844443 3.303884 2.567455 16 H 2.157794 2.862033 3.347455 3.291099 2.399499 6 7 8 9 10 6 H 0.000000 7 H 2.870988 0.000000 8 H 3.842990 2.554208 0.000000 9 H 3.984063 4.294059 2.417726 0.000000 10 H 2.555055 3.842982 2.870928 1.809799 0.000000 11 C 2.930414 3.899872 3.365530 2.171855 2.169010 12 C 2.169017 3.365454 3.899770 3.494367 2.930635 13 H 3.901845 4.261057 3.522459 2.399364 3.078080 14 H 3.406430 4.917817 4.286304 2.567592 2.406302 15 H 2.406475 4.286243 4.917872 4.220690 3.406993 16 H 3.078125 3.522143 4.260573 4.105057 3.901886 11 12 13 14 15 11 C 0.000000 12 C 1.519871 0.000000 13 H 1.122383 2.163334 0.000000 14 H 1.121274 2.171700 1.802466 0.000000 15 H 2.171702 1.121272 2.893066 2.275872 0.000000 16 H 2.163341 1.122383 2.250379 2.893284 1.802469 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): 4.7197740 4.6759055 2.6793629 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 145.5954265923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.103352994938E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=4.77D-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=3.29D-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 0.000078842 0.001181374 -0.001468298 2 6 -0.000390985 0.000079518 0.000909470 3 6 -0.000391211 -0.000079486 0.000909945 4 6 0.000077919 -0.001181079 -0.001468016 5 1 0.000028310 -0.000210107 -0.000363349 6 1 0.000010671 0.000441182 -0.000338246 7 1 -0.000059983 -0.000081273 0.000266355 8 1 -0.000059920 0.000081271 0.000266456 9 1 0.000028505 0.000210000 -0.000363235 10 1 0.000010381 -0.000441039 -0.000338144 11 6 0.000254813 -0.000049157 0.000698919 12 6 0.000255481 0.000048981 0.000700048 13 1 0.000173011 0.000039988 0.000161614 14 1 -0.000094450 0.000031791 0.000132167 15 1 -0.000094614 -0.000031905 0.000132390 16 1 0.000173231 -0.000040059 0.000161923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468298 RMS 0.000489596 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 = 0.057175061 at pt 48 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22294 # 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 -0.087222 1.381112 0.339556 2 6 0 -1.241503 0.670177 -0.268465 3 6 0 -1.242088 -0.669033 -0.268551 4 6 0 -0.088468 -1.381071 0.339432 5 1 0 -0.097034 2.468007 0.066146 6 1 0 -0.175600 1.316168 1.459561 7 1 0 -2.053807 1.274583 -0.691209 8 1 0 -2.054921 -1.272671 -0.691375 9 1 0 -0.099223 -2.467915 0.065846 10 1 0 -0.176902 -1.316237 1.459440 11 6 0 1.229754 -0.760275 -0.094758 12 6 0 1.230381 0.759187 -0.094892 13 1 0 1.470243 -1.123798 -1.129256 14 1 0 2.043225 -1.136935 0.579252 15 1 0 2.044354 1.135298 0.578817 16 1 0 1.470860 1.122340 -1.129523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485760 0.000000 3 C 2.430350 1.339210 0.000000 4 C 2.762184 2.430360 1.485759 0.000000 5 H 1.120799 2.157306 3.356216 3.858778 0.000000 6 H 1.125362 2.130617 2.839857 2.921880 1.809561 7 H 2.222899 1.097204 2.148295 3.460820 2.413878 8 H 3.460812 2.148292 1.097205 2.222892 4.289503 9 H 3.858765 3.356217 2.157299 1.120800 4.935922 10 H 2.921964 2.839873 2.130598 1.125364 4.033380 11 C 2.551195 2.860679 2.479623 1.520401 3.494004 12 C 1.520399 2.479569 2.860607 2.551217 2.169799 13 H 3.295100 3.363462 2.881729 2.157038 4.097122 14 H 3.307087 3.843660 3.425052 2.158989 4.223695 15 H 2.159001 3.425067 3.843740 3.307318 2.573807 16 H 2.157030 2.881455 3.363090 3.294905 2.387202 6 7 8 9 10 6 H 0.000000 7 H 2.855731 0.000000 8 H 3.854927 2.547255 0.000000 9 H 4.033306 4.289502 2.413866 0.000000 10 H 2.632406 3.854921 2.855672 1.809558 0.000000 11 C 2.950007 3.908731 3.377513 2.169794 2.168711 12 C 2.168717 3.377443 3.908638 3.493976 2.950217 13 H 3.919720 4.285213 3.555374 2.387078 3.074324 14 H 3.422842 4.920891 4.292752 2.573941 2.394963 15 H 2.395123 4.292701 4.920951 4.223884 3.423375 16 H 3.074371 3.555077 4.284761 4.096827 3.919759 11 12 13 14 15 11 C 0.000000 12 C 1.519462 0.000000 13 H 1.122573 2.161730 0.000000 14 H 1.121560 2.170361 1.802076 0.000000 15 H 2.170362 1.121559 2.889746 2.272234 0.000000 16 H 2.161738 1.122574 2.246138 2.889955 1.802079 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): 4.7064158 4.6750974 2.6617482 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 145.4944834322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.106246277096E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.000041029 0.000854373 -0.001004092 2 6 -0.000234618 0.000089512 0.000658467 3 6 -0.000234864 -0.000089544 0.000658863 4 6 0.000040300 -0.000854204 -0.001003931 5 1 0.000017692 -0.000235290 -0.000235224 6 1 0.000014840 0.000322203 -0.000329899 7 1 -0.000013414 -0.000066745 0.000197081 8 1 -0.000013347 0.000066738 0.000197176 9 1 0.000017900 0.000235214 -0.000235151 10 1 0.000014632 -0.000322116 -0.000329828 11 6 0.000143177 -0.000061637 0.000495381 12 6 0.000143668 0.000061620 0.000496108 13 1 0.000111372 0.000033047 0.000135704 14 1 -0.000079862 0.000025225 0.000081633 15 1 -0.000080012 -0.000025293 0.000081753 16 1 0.000111507 -0.000033104 0.000135958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004092 RMS 0.000348780 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 = 0.081972753 at pt 48 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.47240 # 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 -0.086340 1.389909 0.326954 2 6 0 -1.244438 0.669962 -0.261085 3 6 0 -1.245024 -0.668818 -0.261165 4 6 0 -0.087593 -1.389867 0.326832 5 1 0 -0.094306 2.469791 0.025386 6 1 0 -0.176157 1.355422 1.448249 7 1 0 -2.066615 1.271185 -0.670055 8 1 0 -2.067729 -1.269267 -0.670211 9 1 0 -0.096495 -2.469695 0.025093 10 1 0 -0.177486 -1.355485 1.448126 11 6 0 1.231672 -0.760097 -0.089000 12 6 0 1.232303 0.759007 -0.089126 13 1 0 1.487895 -1.121657 -1.120621 14 1 0 2.037851 -1.135167 0.595025 15 1 0 2.038978 1.133523 0.594616 16 1 0 1.488531 1.120194 -1.120878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485027 0.000000 3 C 2.434500 1.338780 0.000000 4 C 2.779777 2.434509 1.485025 0.000000 5 H 1.121227 2.155052 3.355164 3.871418 0.000000 6 H 1.125415 2.129061 2.856942 2.966822 1.809159 7 H 2.220272 1.097588 2.146116 3.462876 2.410455 8 H 3.462869 2.146113 1.097589 2.220266 4.284717 9 H 3.871404 3.355163 2.155046 1.121228 4.939486 10 H 2.966905 2.856961 2.129044 1.125417 4.082137 11 C 2.555914 2.864577 2.484350 1.519864 3.493347 12 C 1.519862 2.484300 2.864512 2.555936 2.167899 13 H 3.298736 3.378513 2.900444 2.156205 4.088422 14 H 3.310598 3.842504 3.424589 2.157385 4.226855 15 H 2.157395 3.424607 3.842585 3.310817 2.580802 16 H 2.156196 2.900185 3.378164 3.298551 2.375017 6 7 8 9 10 6 H 0.000000 7 H 2.840447 0.000000 8 H 3.867158 2.540452 0.000000 9 H 4.082063 4.284715 2.410444 0.000000 10 H 2.710907 3.867156 2.840388 1.809156 0.000000 11 C 2.969938 3.916941 3.388673 2.167895 2.168632 12 C 2.168638 3.388608 3.916857 3.493317 2.970139 13 H 3.937522 4.308508 3.587077 2.374901 3.070281 14 H 3.439891 4.923169 4.298208 2.580933 2.384122 15 H 2.384272 4.298166 4.923234 4.227029 3.440400 16 H 3.070331 3.586795 4.308087 4.088136 3.937560 11 12 13 14 15 11 C 0.000000 12 C 1.519104 0.000000 13 H 1.122773 2.160141 0.000000 14 H 1.121825 2.169070 1.801687 0.000000 15 H 2.169071 1.121824 2.886445 2.268690 0.000000 16 H 2.160149 1.122773 2.241851 2.886646 1.801690 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): 4.6925221 4.6752159 2.6448902 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 145.3971264747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.108218236131E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=4.68D-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 0.000010615 0.000573584 -0.000613632 2 6 -0.000119608 0.000098302 0.000441344 3 6 -0.000119799 -0.000098353 0.000441567 4 6 0.000010078 -0.000573489 -0.000613568 5 1 0.000009012 -0.000252517 -0.000123447 6 1 0.000018405 0.000213596 -0.000319720 7 1 0.000022822 -0.000054871 0.000139547 8 1 0.000022894 0.000054857 0.000139616 9 1 0.000009226 0.000252465 -0.000123397 10 1 0.000018270 -0.000213541 -0.000319675 11 6 0.000064058 -0.000071016 0.000321676 12 6 0.000064368 0.000071061 0.000322054 13 1 0.000061838 0.000026828 0.000113563 14 1 -0.000066976 0.000020004 0.000040142 15 1 -0.000067102 -0.000020034 0.000040177 16 1 0.000061898 -0.000026875 0.000113752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613632 RMS 0.000233757 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 = 0.124610720 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72187 # 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 -0.085476 1.398515 0.314304 2 6 0 -1.247193 0.669754 -0.253623 3 6 0 -1.247781 -0.668608 -0.253699 4 6 0 -0.086735 -1.398473 0.314183 5 1 0 -0.091710 2.470562 -0.015479 6 1 0 -0.176630 1.394918 1.436071 7 1 0 -2.078814 1.267894 -0.648804 8 1 0 -2.079929 -1.265969 -0.648952 9 1 0 -0.093897 -2.470463 -0.015770 10 1 0 -0.177988 -1.394979 1.435943 11 6 0 1.233428 -0.759940 -0.083210 12 6 0 1.234063 0.758848 -0.083332 13 1 0 1.505260 -1.119533 -1.111742 14 1 0 2.032197 -1.133436 0.610704 15 1 0 2.033326 1.131789 0.610311 16 1 0 1.505909 1.118062 -1.111993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484326 0.000000 3 C 2.438561 1.338362 0.000000 4 C 2.796988 2.438571 1.484324 0.000000 5 H 1.121642 2.152851 3.353750 3.883057 0.000000 6 H 1.125470 2.127683 2.874166 3.011602 1.808651 7 H 2.217665 1.097968 2.144007 3.464857 2.407508 8 H 3.464850 2.144005 1.097969 2.217658 4.279716 9 H 3.883041 3.353748 2.152844 1.121643 4.941025 10 H 3.011685 2.874188 2.127666 1.125472 4.129950 11 C 2.560557 2.868196 2.488735 1.519367 3.492380 12 C 1.519365 2.488688 2.868136 2.560578 2.166158 13 H 3.302214 3.393216 2.918699 2.155346 4.079324 14 H 3.314086 3.840958 3.423669 2.155932 4.229880 15 H 2.155941 3.423692 3.841042 3.314298 2.588378 16 H 2.155338 2.918450 3.392884 3.302035 2.363045 6 7 8 9 10 6 H 0.000000 7 H 2.825092 0.000000 8 H 3.879458 2.533864 0.000000 9 H 4.129874 4.279713 2.407498 0.000000 10 H 2.789898 3.879460 2.825033 1.808648 0.000000 11 C 2.989965 3.924660 3.399186 2.166155 2.168686 12 C 2.168691 3.399124 3.924583 3.492347 2.990160 13 H 3.955069 4.331248 3.617899 2.362936 3.065925 14 H 3.457271 4.924750 4.302776 2.588510 2.373677 15 H 2.373819 4.302742 4.924820 4.230044 3.457764 16 H 3.065976 3.617628 4.330848 4.079042 3.955106 11 12 13 14 15 11 C 0.000000 12 C 1.518788 0.000000 13 H 1.122977 2.158586 0.000000 14 H 1.122074 2.167820 1.801298 0.000000 15 H 2.167821 1.122073 2.883188 2.265225 0.000000 16 H 2.158594 1.122977 2.237595 2.883384 1.801302 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): 4.6785257 4.6758959 2.6287466 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 145.3035049538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.109404297641E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 -0.000014145 0.000336619 -0.000282527 2 6 -0.000033742 0.000106041 0.000252237 3 6 -0.000033872 -0.000106085 0.000252296 4 6 -0.000014495 -0.000336589 -0.000282552 5 1 0.000001966 -0.000262291 -0.000026286 6 1 0.000021225 0.000116054 -0.000306489 7 1 0.000051843 -0.000045475 0.000090996 8 1 0.000051909 0.000045443 0.000091034 9 1 0.000002189 0.000262277 -0.000026251 10 1 0.000021157 -0.000116026 -0.000306486 11 6 0.000007542 -0.000078110 0.000172074 12 6 0.000007698 0.000078162 0.000172132 13 1 0.000021156 0.000021524 0.000094782 14 1 -0.000055757 0.000015932 0.000005092 15 1 -0.000055833 -0.000015920 0.000005072 16 1 0.000021159 -0.000021556 0.000094877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336619 RMS 0.000145606 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 = 0.210389669 at pt 94 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97134 # 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 -0.084623 1.406859 0.301573 2 6 0 -1.249825 0.669552 -0.246071 3 6 0 -1.250413 -0.668403 -0.246149 4 6 0 -0.085890 -1.406818 0.301446 5 1 0 -0.089247 2.470266 -0.056366 6 1 0 -0.176996 1.434386 1.422970 7 1 0 -2.090508 1.264738 -0.627334 8 1 0 -2.091621 -1.262802 -0.627483 9 1 0 -0.091431 -2.470161 -0.056672 10 1 0 -0.178395 -1.434459 1.422832 11 6 0 1.235073 -0.759800 -0.077378 12 6 0 1.235707 0.758707 -0.077508 13 1 0 1.522493 -1.117465 -1.102560 14 1 0 2.026233 -1.131729 0.626405 15 1 0 2.027373 1.130098 0.625987 16 1 0 1.523121 1.115968 -1.102833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483655 0.000000 3 C 2.442494 1.337955 0.000000 4 C 2.813678 2.442505 1.483654 0.000000 5 H 1.122040 2.150698 3.351950 3.893561 0.000000 6 H 1.125532 2.126413 2.891349 3.055905 1.808088 7 H 2.215093 1.098342 2.141984 3.466746 2.405067 8 H 3.466738 2.141981 1.098342 2.215086 4.274514 9 H 3.893542 3.351946 2.150691 1.122042 4.940427 10 H 3.055995 2.891377 2.126396 1.125534 4.176464 11 C 2.565076 2.871624 2.492886 1.518909 3.491073 12 C 1.518906 2.492837 2.871563 2.565098 2.164574 13 H 3.305544 3.407748 2.936682 2.154496 4.069894 14 H 3.317478 3.839061 3.422343 2.154608 4.232706 15 H 2.154616 3.422371 3.839155 3.317703 2.596486 16 H 2.154487 2.936420 3.407401 3.305354 2.351371 6 7 8 9 10 6 H 0.000000 7 H 2.809635 0.000000 8 H 3.891653 2.527540 0.000000 9 H 4.176379 4.274509 2.405057 0.000000 10 H 2.868845 3.891660 2.809571 1.808085 0.000000 11 C 3.009889 3.932009 3.409182 2.164573 2.168798 12 C 2.168803 3.409117 3.931931 3.491034 3.010097 13 H 3.972217 4.353677 3.648100 2.351258 3.061227 14 H 3.474720 4.925695 4.306522 2.596631 2.363541 15 H 2.363687 4.306493 4.925776 4.232873 3.475245 16 H 3.061286 3.647814 4.353259 4.069589 3.972256 11 12 13 14 15 11 C 0.000000 12 C 1.518507 0.000000 13 H 1.123180 2.157081 0.000000 14 H 1.122308 2.166605 1.800910 0.000000 15 H 2.166604 1.122307 2.879986 2.261827 0.000000 16 H 2.157090 1.123180 2.233433 2.880196 1.800914 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): 4.6768513 4.6647605 2.6132874 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 145.2137309256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_reaction_irc_100steps.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) = -0.109917228480E-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=1.51D-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 -0.000034698 0.000140646 0.000001929 2 6 0.000032524 0.000112853 0.000086077 3 6 0.000032455 -0.000112904 0.000086060 4 6 -0.000034782 -0.000140746 0.000001869 5 1 -0.000003706 -0.000265803 0.000058240 6 1 0.000023300 0.000029876 -0.000290266 7 1 0.000075584 -0.000038187 0.000049081 8 1 0.000075623 0.000038120 0.000049079 9 1 -0.000003467 0.000266010 0.000058322 10 1 0.000023313 -0.000029872 -0.000290510 11 6 -0.000034105 -0.000083634 0.000041942 12 6 -0.000034092 0.000083496 0.000041685 13 1 -0.000013171 0.000017169 0.000078649 14 1 -0.000045876 0.000012775 -0.000025330 15 1 -0.000045740 -0.000012670 -0.000025269 16 1 -0.000013162 -0.000017129 0.000078443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290510 RMS 0.000098128 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 = 0.000000431 at pt 153 Maximum DWI gradient std dev = 0.448266756 at pt 178 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22086 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000838 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 -6.22086 2 -0.12260 -5.97134 3 -0.12248 -5.72187 4 -0.12228 -5.47240 5 -0.12199 -5.22294 6 -0.12159 -4.97348 7 -0.12107 -4.72403 8 -0.12040 -4.47466 9 -0.11953 -4.22783 10 -0.11805 -3.98922 11 -0.11476 -3.74116 12 -0.10941 -3.49190 13 -0.10233 -3.24250 14 -0.09393 -2.99307 15 -0.08463 -2.74363 16 -0.07476 -2.49419 17 -0.06463 -2.24475 18 -0.05449 -1.99533 19 -0.04453 -1.74590 20 -0.03494 -1.49649 21 -0.02588 -1.24709 22 -0.01759 -0.99769 23 -0.01038 -0.74829 24 -0.00472 -0.49888 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00095 0.24941 28 -0.00328 0.49874 29 -0.00626 0.74807 30 -0.00941 0.99739 31 -0.01246 1.24673 32 -0.01526 1.49610 33 -0.01777 1.74549 34 -0.01996 1.99490 35 -0.02186 2.24434 36 -0.02347 2.49377 37 -0.02484 2.74321 38 -0.02600 2.99263 39 -0.02696 3.24202 40 -0.02777 3.49139 41 -0.02845 3.74074 42 -0.02904 3.99008 43 -0.02954 4.23941 44 -0.02999 4.48876 45 -0.03038 4.73813 46 -0.03074 4.98751 47 -0.03108 5.23691 48 -0.03139 5.48632 49 -0.03168 5.73574 50 -0.03195 5.98517 51 -0.03221 6.23460 52 -0.03245 6.48404 53 -0.03269 6.73347 54 -0.03291 6.98290 55 -0.03312 7.23233 56 -0.03333 7.48176 57 -0.03353 7.73118 58 -0.03372 7.98060 59 -0.03391 8.23002 60 -0.03409 8.47944 61 -0.03427 8.72886 62 -0.03444 8.97828 63 -0.03461 9.22771 64 -0.03478 9.47715 65 -0.03494 9.72657 66 -0.03510 9.97598 67 -0.03525 10.22538 68 -0.03539 10.47476 69 -0.03552 10.72414 70 -0.03565 10.97354 71 -0.03577 11.22295 72 -0.03589 11.47237 73 -0.03600 11.72180 74 -0.03610 11.97122 75 -0.03620 12.22064 76 -0.03630 12.47006 77 -0.03639 12.71947 78 -0.03648 12.96888 79 -0.03656 13.21828 80 -0.03663 13.46768 81 -0.03671 13.71707 82 -0.03678 13.96645 83 -0.03684 14.21583 84 -0.03690 14.46518 85 -0.03695 14.71451 86 -0.03699 14.96379 87 -0.03703 15.21296 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 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 -0.084623 1.406859 0.301573 2 6 0 -1.249825 0.669552 -0.246071 3 6 0 -1.250413 -0.668403 -0.246149 4 6 0 -0.085890 -1.406818 0.301446 5 1 0 -0.089247 2.470266 -0.056366 6 1 0 -0.176996 1.434386 1.422970 7 1 0 -2.090508 1.264738 -0.627334 8 1 0 -2.091621 -1.262802 -0.627483 9 1 0 -0.091431 -2.470161 -0.056672 10 1 0 -0.178395 -1.434459 1.422832 11 6 0 1.235073 -0.759800 -0.077378 12 6 0 1.235707 0.758707 -0.077508 13 1 0 1.522493 -1.117465 -1.102560 14 1 0 2.026233 -1.131729 0.626405 15 1 0 2.027373 1.130098 0.625987 16 1 0 1.523121 1.115968 -1.102833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483655 0.000000 3 C 2.442494 1.337955 0.000000 4 C 2.813678 2.442505 1.483654 0.000000 5 H 1.122040 2.150698 3.351950 3.893561 0.000000 6 H 1.125532 2.126413 2.891349 3.055905 1.808088 7 H 2.215093 1.098342 2.141984 3.466746 2.405067 8 H 3.466738 2.141981 1.098342 2.215086 4.274514 9 H 3.893542 3.351946 2.150691 1.122042 4.940427 10 H 3.055995 2.891377 2.126396 1.125534 4.176464 11 C 2.565076 2.871624 2.492886 1.518909 3.491073 12 C 1.518906 2.492837 2.871563 2.565098 2.164574 13 H 3.305544 3.407748 2.936682 2.154496 4.069894 14 H 3.317478 3.839061 3.422343 2.154608 4.232706 15 H 2.154616 3.422371 3.839155 3.317703 2.596486 16 H 2.154487 2.936420 3.407401 3.305354 2.351371 6 7 8 9 10 6 H 0.000000 7 H 2.809635 0.000000 8 H 3.891653 2.527540 0.000000 9 H 4.176379 4.274509 2.405057 0.000000 10 H 2.868845 3.891660 2.809571 1.808085 0.000000 11 C 3.009889 3.932009 3.409182 2.164573 2.168798 12 C 2.168803 3.409117 3.931931 3.491034 3.010097 13 H 3.972217 4.353677 3.648100 2.351258 3.061227 14 H 3.474720 4.925695 4.306522 2.596631 2.363541 15 H 2.363687 4.306493 4.925776 4.232873 3.475245 16 H 3.061286 3.647814 4.353259 4.069589 3.972256 11 12 13 14 15 11 C 0.000000 12 C 1.518507 0.000000 13 H 1.123180 2.157081 0.000000 14 H 1.122308 2.166605 1.800910 0.000000 15 H 2.166604 1.122307 2.879986 2.261827 0.000000 16 H 2.157090 1.123180 2.233433 2.880196 1.800914 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): 4.6768513 4.6647605 2.6132874 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64909 -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 4.129434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167289 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917461 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149956 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149957 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.922201 0.000000 0.000000 0.000000 14 H 0.000000 0.924557 0.000000 0.000000 15 H 0.000000 0.000000 0.924555 0.000000 16 H 0.000000 0.000000 0.000000 0.922200 Mulliken charges: 1 1 C -0.129434 2 C -0.167291 3 C -0.167289 4 C -0.129433 5 H 0.082539 6 H 0.086837 7 H 0.124061 8 H 0.124060 9 H 0.082538 10 H 0.086836 11 C -0.149956 12 C -0.149957 13 H 0.077799 14 H 0.075443 15 H 0.075445 16 H 0.077800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C -0.043230 3 C -0.043229 4 C 0.039941 11 C 0.003286 12 C 0.003289 APT charges: 1 1 C -0.129434 2 C -0.167291 3 C -0.167289 4 C -0.129433 5 H 0.082539 6 H 0.086837 7 H 0.124061 8 H 0.124060 9 H 0.082538 10 H 0.086836 11 C -0.149956 12 C -0.149957 13 H 0.077799 14 H 0.075443 15 H 0.075445 16 H 0.077800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C -0.043230 3 C -0.043229 4 C 0.039941 11 C 0.003286 12 C 0.003289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2040 Y= -0.0001 Z= 0.1330 Tot= 0.2436 N-N= 1.452137309256D+02 E-N=-2.460011754270D+02 KE=-2.164044448448D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.956 0.007 43.767 2.904 0.000 24.595 This type of calculation cannot be archived. THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:21:56 2015.