Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1900. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1 _ts_IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=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=1/23(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=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25519 0.69859 0.28665 C -0.38391 1.41409 -0.51238 C -0.38352 -1.41422 -0.51226 C -1.25503 -0.69888 0.28668 C 1.45588 0.69165 0.25224 H 2.0006 1.24174 -0.52954 H 1.30043 1.2416 1.19169 C 1.4561 -0.69126 0.25202 H 2.00094 -1.2409 -0.53 H 1.30113 -1.24153 1.19137 H -0.27189 -2.49816 -0.3702 H -0.27259 2.49808 -0.37048 H -0.08912 -1.04735 -1.50744 H -0.08924 1.04711 -1.50745 H -1.84296 -1.22293 1.05724 H -1.84329 1.22254 1.05714 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255188 0.698591 0.286648 2 6 0 -0.383906 1.414091 -0.512381 3 6 0 -0.383515 -1.414222 -0.512256 4 6 0 -1.255034 -0.698883 0.286679 5 6 0 1.455878 0.691646 0.252240 6 1 0 2.000595 1.241739 -0.529539 7 1 0 1.300427 1.241601 1.191692 8 6 0 1.456098 -0.691255 0.252016 9 1 0 2.000936 -1.240902 -0.529996 10 1 0 1.301134 -1.241531 1.191367 11 1 0 -0.271887 -2.498165 -0.370201 12 1 0 -0.272585 2.498082 -0.370478 13 1 0 -0.089120 -1.047349 -1.507444 14 1 0 -0.089242 1.047109 -1.507455 15 1 0 -1.842963 -1.222932 1.057237 16 1 0 -1.843290 1.222539 1.057142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 C 2.421165 2.828313 0.000000 4 C 1.397474 2.421161 1.381865 0.000000 5 C 2.711293 2.119287 2.898707 3.046933 0.000000 6 H 3.400191 2.390783 3.569091 3.877028 1.100226 7 H 2.764983 2.402206 3.576660 3.333902 1.099630 8 C 3.046957 2.898689 2.119191 2.711364 1.382902 9 H 3.876968 3.568860 2.390808 3.400306 2.154930 10 H 3.334273 3.576932 2.402123 2.765307 2.154780 11 H 3.408457 3.916440 1.098896 2.153018 3.680693 12 H 2.153019 1.098893 3.916443 3.408466 2.576543 13 H 2.761664 2.671280 1.100756 2.167870 2.916781 14 H 2.167880 1.100761 2.671174 2.761607 2.368602 15 H 2.152101 3.398005 2.151717 1.101838 3.898202 16 H 1.101838 2.151720 3.398008 2.152097 3.437182 6 7 8 9 10 6 H 0.000000 7 H 1.858191 0.000000 8 C 2.154942 2.154799 0.000000 9 H 2.482641 3.101249 1.100228 0.000000 10 H 3.101192 2.483132 1.099634 1.858174 0.000000 11 H 4.379092 4.347129 2.576433 2.602301 2.547944 12 H 2.602123 2.548232 3.680722 4.378851 4.347488 13 H 3.250097 3.802035 2.368586 2.315426 3.042054 14 H 2.315517 3.042105 2.916458 3.249502 3.801928 15 H 4.833777 3.996611 3.437275 4.158748 3.147011 16 H 4.158531 3.146652 3.898307 4.833799 3.997132 11 12 13 14 15 11 H 0.000000 12 H 4.996246 0.000000 13 H 1.852455 3.727792 0.000000 14 H 3.727690 1.852472 2.094458 0.000000 15 H 2.476303 4.283736 3.111974 3.847892 0.000000 16 H 4.283720 2.476332 3.847935 3.112012 2.445471 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): 4.3766551 3.8582708 2.4542165 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 142.2003056214 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) = 0.111654663781 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=7.02D-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=5.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36477 -1.17081 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891984 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890068 0.000000 0.000000 0.000000 14 H 0.000000 0.890062 0.000000 0.000000 15 H 0.000000 0.000000 0.878530 0.000000 16 H 0.000000 0.000000 0.000000 0.878528 Mulliken charges: 1 1 C -0.165102 2 C -0.169157 3 C -0.169133 4 C -0.165128 5 C -0.212138 6 H 0.104613 7 H 0.108016 8 C -0.212139 9 H 0.104602 10 H 0.108012 11 H 0.102368 12 H 0.102374 13 H 0.109932 14 H 0.109938 15 H 0.121470 16 H 0.121472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043155 3 C 0.043166 4 C -0.043658 5 C 0.000491 8 C 0.000475 APT charges: 1 1 C -0.165102 2 C -0.169157 3 C -0.169133 4 C -0.165128 5 C -0.212138 6 H 0.104613 7 H 0.108016 8 C -0.212139 9 H 0.104602 10 H 0.108012 11 H 0.102368 12 H 0.102374 13 H 0.109932 14 H 0.109938 15 H 0.121470 16 H 0.121472 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043155 3 C 0.043166 4 C -0.043658 5 C 0.000491 8 C 0.000475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0001 Z= -0.1266 Tot= 0.5606 N-N= 1.422003056214D+02 E-N=-2.403681997532D+02 KE=-2.140090467566D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.347 0.000 63.267 -7.302 -0.001 28.363 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 -0.000007837 0.000001368 -0.000017770 2 6 0.000011986 0.000030044 0.000013366 3 6 -0.000000414 -0.000031546 0.000011241 4 6 0.000011279 -0.000004694 -0.000005952 5 6 0.000002492 0.000012985 -0.000009659 6 1 0.000000968 0.000003020 0.000003718 7 1 0.000000796 -0.000009674 0.000004687 8 6 0.000015878 -0.000013450 0.000002736 9 1 0.000001407 -0.000002455 0.000002914 10 1 -0.000006910 0.000008734 0.000002724 11 1 -0.000001755 0.000001030 0.000000785 12 1 -0.000001287 -0.000000961 0.000000749 13 1 -0.000010976 0.000009492 -0.000005602 14 1 -0.000016539 -0.000005180 -0.000003297 15 1 -0.000000323 0.000000897 -0.000000798 16 1 0.000001236 0.000000390 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031546 RMS 0.000009652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226980 0.703542 0.280650 2 6 0 -0.373855 1.418696 -0.520510 3 6 0 -0.373467 -1.418829 -0.520384 4 6 0 -1.226824 -0.703829 0.280681 5 6 0 1.497761 0.684757 0.254585 6 1 0 2.015790 1.245067 -0.538184 7 1 0 1.315258 1.244803 1.183322 8 6 0 1.497982 -0.684356 0.254360 9 1 0 2.016142 -1.244225 -0.538636 10 1 0 1.315954 -1.244736 1.182995 11 1 0 -0.249404 -2.500897 -0.376686 12 1 0 -0.250102 2.500816 -0.376961 13 1 0 -0.048541 -1.043196 -1.502874 14 1 0 -0.048667 1.042970 -1.502884 15 1 0 -1.810317 -1.220249 1.060080 16 1 0 -1.810645 1.219864 1.059983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371541 0.000000 3 C 2.423757 2.837525 0.000000 4 C 1.407371 2.423753 1.371550 0.000000 5 C 2.724930 2.154619 2.920127 3.058139 0.000000 6 H 3.388110 2.396010 3.578436 3.870825 1.100356 7 H 2.751500 2.405490 3.584598 3.327778 1.099778 8 C 3.058164 2.920107 2.154530 2.725003 1.369114 9 H 3.870770 3.578206 2.396048 3.388235 2.149160 10 H 3.328141 3.584864 2.405400 2.751812 2.148939 11 H 3.414114 3.924205 1.098595 2.148705 3.687747 12 H 2.148706 1.098592 3.924208 3.414122 2.598450 13 H 2.760574 2.670539 1.100892 2.164392 2.909559 14 H 2.164399 1.100898 2.670440 2.760519 2.368217 15 H 2.156100 3.394956 2.145190 1.102096 3.901442 16 H 1.102095 2.145194 3.394959 2.156097 3.446818 6 7 8 9 10 6 H 0.000000 7 H 1.858582 0.000000 8 C 2.149169 2.148957 0.000000 9 H 2.489292 3.106709 1.100357 0.000000 10 H 3.106661 2.489539 1.099782 1.858569 0.000000 11 H 4.380574 4.348800 2.598345 2.595795 2.541828 12 H 2.595605 2.542126 3.687776 4.380334 4.349155 13 H 3.229278 3.782927 2.368200 2.287593 3.019330 14 H 2.287678 3.019392 2.909241 3.228694 3.782820 15 H 4.824036 3.982573 3.446913 4.147078 3.128782 16 H 4.146851 3.128434 3.901550 4.824066 3.983089 11 12 13 14 15 11 H 0.000000 12 H 5.001713 0.000000 13 H 1.852981 3.724020 0.000000 14 H 3.723923 1.852996 2.086166 0.000000 15 H 2.478064 4.283187 3.115114 3.846343 0.000000 16 H 4.283171 2.478093 3.846386 3.115148 2.440114 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): 4.3625609 3.8228967 2.4376165 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 142.0967110877 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.049838 0.000004 -0.007130 Rot= 1.000000 0.000000 -0.000041 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) = 0.110703831086 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551928 0.002704766 -0.000909081 2 6 -0.010450806 0.003590951 -0.003639005 3 6 -0.010464575 -0.003596549 -0.003640598 4 6 0.000571499 -0.002707982 -0.000896777 5 6 0.010510114 -0.002871877 0.004188437 6 1 -0.000641899 0.000034258 -0.000059240 7 1 -0.000549519 0.000011463 -0.000417390 8 6 0.010524902 0.002875252 0.004200278 9 1 -0.000640804 -0.000033839 -0.000059896 10 1 -0.000557963 -0.000012583 -0.000419685 11 1 -0.000349739 -0.000171590 -0.000214180 12 1 -0.000349248 0.000171507 -0.000214177 13 1 0.000605861 0.000088489 0.000726953 14 1 0.000599972 -0.000083724 0.000729089 15 1 0.000319376 0.000178610 0.000312202 16 1 0.000320901 -0.000177154 0.000313068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010524902 RMS 0.003431947 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 = 0.000017074 at pt 1 Maximum DWI gradient std dev = 0.027711632 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225932 0.707885 0.279037 2 6 0 -0.390261 1.424167 -0.525551 3 6 0 -0.389890 -1.424308 -0.525435 4 6 0 -1.225754 -0.708173 0.279087 5 6 0 1.513882 0.679449 0.260977 6 1 0 2.006723 1.247824 -0.541643 7 1 0 1.305164 1.247226 1.179156 8 6 0 1.514123 -0.679042 0.260769 9 1 0 2.007096 -1.246983 -0.542077 10 1 0 1.305752 -1.247172 1.178814 11 1 0 -0.256616 -2.504820 -0.380793 12 1 0 -0.257297 2.504734 -0.381042 13 1 0 -0.036418 -1.040337 -1.494348 14 1 0 -0.036604 1.040163 -1.494380 15 1 0 -1.805240 -1.217545 1.066252 16 1 0 -1.805559 1.217170 1.066154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363366 0.000000 3 C 2.427424 2.848475 0.000000 4 C 1.416058 2.427419 1.363368 0.000000 5 C 2.740021 2.190660 2.944246 3.071063 0.000000 6 H 3.378626 2.403516 3.589472 3.866320 1.100064 7 H 2.739991 2.410767 3.593874 3.322537 1.099540 8 C 3.071124 2.944226 2.190617 2.740093 1.358491 9 H 3.866292 3.589240 2.403594 3.378749 2.144597 10 H 3.322841 3.594075 2.410611 2.740173 2.144204 11 H 3.420003 3.933924 1.098267 2.145369 3.699473 12 H 2.145373 1.098266 3.933930 3.420008 2.623153 13 H 2.759732 2.671620 1.100531 2.161001 2.905556 14 H 2.160999 1.100528 2.671569 2.759699 2.369683 15 H 2.159302 3.393324 2.139961 1.102222 3.906869 16 H 1.102222 2.139963 3.393329 2.159304 3.457766 6 7 8 9 10 6 H 0.000000 7 H 1.858315 0.000000 8 C 2.144606 2.144203 0.000000 9 H 2.494808 3.110696 1.100064 0.000000 10 H 3.110681 2.494398 1.099544 1.858318 0.000000 11 H 4.385307 4.353211 2.623087 2.594718 2.540678 12 H 2.594495 2.541029 3.699498 4.385065 4.353513 13 H 3.212126 3.765688 2.369630 2.263951 2.998332 14 H 2.264070 2.998501 2.905334 3.211639 3.765605 15 H 4.816060 3.970196 3.457884 4.137813 3.113169 16 H 4.137566 3.112920 3.906988 4.816098 3.970634 11 12 13 14 15 11 H 0.000000 12 H 5.009554 0.000000 13 H 1.852891 3.722334 0.000000 14 H 3.722282 1.852889 2.080500 0.000000 15 H 2.479768 4.283241 3.117180 3.844757 0.000000 16 H 4.283234 2.479781 3.844785 3.117189 2.434715 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): 4.3437154 3.7828649 2.4181261 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 141.9504103980 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000376 0.000001 0.000125 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108373896516 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566387 0.003600796 -0.001178932 2 6 -0.016275269 0.005900067 -0.005803266 3 6 -0.016279467 -0.005905732 -0.005807159 4 6 0.000571236 -0.003601166 -0.001174069 5 6 0.016612853 -0.003983924 0.006606450 6 1 -0.000736768 0.000120287 -0.000126481 7 1 -0.000729433 0.000093904 -0.000480184 8 6 0.016617727 0.003989033 0.006611745 9 1 -0.000735391 -0.000120721 -0.000125384 10 1 -0.000731016 -0.000093017 -0.000481699 11 1 -0.000743298 -0.000371193 -0.000420167 12 1 -0.000742639 0.000370708 -0.000418948 13 1 0.000874719 0.000106727 0.000907099 14 1 0.000874345 -0.000105947 0.000905353 15 1 0.000428171 0.000256842 0.000493086 16 1 0.000427845 -0.000256665 0.000492555 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617727 RMS 0.005354565 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 = 0.000017155 at pt 19 Maximum DWI gradient std dev = 0.020547673 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.49877 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225386 0.711471 0.277844 2 6 0 -0.406566 1.430106 -0.531141 3 6 0 -0.406198 -1.430252 -0.531027 4 6 0 -1.225204 -0.711760 0.277898 5 6 0 1.530486 0.675333 0.267545 6 1 0 2.000072 1.250197 -0.544007 7 1 0 1.297086 1.249400 1.175561 8 6 0 1.530731 -0.674921 0.267340 9 1 0 2.000460 -1.249359 -0.544430 10 1 0 1.297659 -1.249346 1.175216 11 1 0 -0.266801 -2.509699 -0.386234 12 1 0 -0.267477 2.509608 -0.386473 13 1 0 -0.026076 -1.038691 -1.486364 14 1 0 -0.026268 1.038528 -1.486400 15 1 0 -1.800765 -1.214779 1.072194 16 1 0 -1.801088 1.214406 1.072091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356967 0.000000 3 C 2.431527 2.860358 0.000000 4 C 1.423232 2.431523 1.356968 0.000000 5 C 2.756129 2.227050 2.970177 3.085120 0.000000 6 H 3.371831 2.413388 3.602099 3.863575 1.099816 7 H 2.730958 2.418247 3.604741 3.318719 1.099328 8 C 3.085186 2.970156 2.227018 2.756201 1.350254 9 H 3.863557 3.601872 2.413484 3.371964 2.141172 10 H 3.319012 3.604927 2.418082 2.731120 2.140670 11 H 3.425759 3.944946 1.097999 2.142940 3.715118 12 H 2.142943 1.097998 3.944951 3.425762 2.650467 13 H 2.759319 2.674356 1.100218 2.158103 2.904645 14 H 2.158103 1.100218 2.674315 2.759294 2.373124 15 H 2.161595 3.392623 2.135782 1.102363 3.913722 16 H 1.102363 2.135784 3.392628 2.161597 3.469479 6 7 8 9 10 6 H 0.000000 7 H 1.857715 0.000000 8 C 2.141178 2.140670 0.000000 9 H 2.499556 3.113985 1.099816 0.000000 10 H 3.113973 2.498746 1.099330 1.857716 0.000000 11 H 4.393225 4.360708 2.650414 2.598838 2.544435 12 H 2.598598 2.544785 3.715137 4.392985 4.360993 13 H 3.198800 3.751262 2.373069 2.244654 2.980043 14 H 2.244764 2.980231 2.904437 3.198337 3.751180 15 H 4.809841 3.959741 3.469597 4.130857 3.100329 16 H 4.130602 3.100099 3.913847 4.809890 3.960169 11 12 13 14 15 11 H 0.000000 12 H 5.019307 0.000000 13 H 1.852593 3.722695 0.000000 14 H 3.722652 1.852593 2.077218 0.000000 15 H 2.481305 4.283659 3.118773 3.843518 0.000000 16 H 4.283655 2.481314 3.843540 3.118781 2.429184 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): 4.3219867 3.7392844 2.3967232 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 141.7685565392 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000411 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105387951371 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-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 0.000158340 0.003357379 -0.000968100 2 6 -0.018315068 0.007121191 -0.006974142 3 6 -0.018318564 -0.007127742 -0.006976076 4 6 0.000161767 -0.003357956 -0.000964389 5 6 0.019247973 -0.003390889 0.007615673 6 1 -0.000528765 0.000134322 -0.000060277 7 1 -0.000605627 0.000101553 -0.000420253 8 6 0.019252251 0.003397494 0.007618727 9 1 -0.000527384 -0.000134611 -0.000059408 10 1 -0.000607131 -0.000101429 -0.000420570 11 1 -0.001161265 -0.000528056 -0.000612651 12 1 -0.001160746 0.000527500 -0.000611742 13 1 0.000796749 0.000017724 0.000884988 14 1 0.000796162 -0.000016707 0.000884483 15 1 0.000405841 0.000284416 0.000532103 16 1 0.000405467 -0.000284188 0.000531632 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252251 RMS 0.006096653 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 = 0.000012537 at pt 45 Maximum DWI gradient std dev = 0.012449570 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74811 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225312 0.714337 0.277010 2 6 0 -0.422671 1.436411 -0.537138 3 6 0 -0.422306 -1.436563 -0.537026 4 6 0 -1.225127 -0.714626 0.277066 5 6 0 1.547451 0.672353 0.274217 6 1 0 1.996558 1.252216 -0.545000 7 1 0 1.291619 1.251198 1.172866 8 6 0 1.547698 -0.671934 0.274015 9 1 0 1.996959 -1.251379 -0.545414 10 1 0 1.292178 -1.251144 1.172519 11 1 0 -0.280600 -2.515621 -0.393224 12 1 0 -0.281271 2.515524 -0.393455 13 1 0 -0.018106 -1.038436 -1.479342 14 1 0 -0.018304 1.038283 -1.479382 15 1 0 -1.797088 -1.212001 1.077713 16 1 0 -1.797414 1.211630 1.077605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352206 0.000000 3 C 2.435948 2.872974 0.000000 4 C 1.428963 2.435945 1.352206 0.000000 5 C 2.773081 2.263507 2.997596 3.100146 0.000000 6 H 3.368302 2.426244 3.616697 3.863097 1.099571 7 H 2.725017 2.428417 3.617365 3.316766 1.099127 8 C 3.100216 2.997573 2.263484 2.773156 1.344287 9 H 3.863088 3.616475 2.426357 3.368444 2.138831 10 H 3.317048 3.617539 2.428246 2.725163 2.138211 11 H 3.431373 3.957203 1.097782 2.141262 3.735027 12 H 2.141264 1.097781 3.957208 3.431375 2.680912 13 H 2.759407 2.678859 1.099929 2.155626 2.907359 14 H 2.155625 1.099928 2.678827 2.759388 2.379202 15 H 2.163060 3.392765 2.132565 1.102522 3.922031 16 H 1.102522 2.132567 3.392769 2.163062 3.482007 6 7 8 9 10 6 H 0.000000 7 H 1.856880 0.000000 8 C 2.138835 2.138211 0.000000 9 H 2.503595 3.116549 1.099571 0.000000 10 H 3.116542 2.502342 1.099129 1.856882 0.000000 11 H 4.405120 4.371892 2.680871 2.609358 2.554229 12 H 2.609103 2.554577 3.735041 4.404882 4.372162 13 H 3.190447 3.740590 2.379145 2.231156 2.965545 14 H 2.231257 2.965746 2.907164 3.190005 3.740510 15 H 4.805966 3.951773 3.482125 4.126849 3.090968 16 H 4.126588 3.090756 3.922162 4.806025 3.952195 11 12 13 14 15 11 H 0.000000 12 H 5.031146 0.000000 13 H 1.852197 3.725458 0.000000 14 H 3.725422 1.852196 2.076718 0.000000 15 H 2.482502 4.284446 3.119845 3.842731 0.000000 16 H 4.284445 2.482509 3.842748 3.119850 2.423631 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): 4.2977946 3.6925081 2.3735994 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 141.5507861562 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000453 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102234761724 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=1.22D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-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=5.36D-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 -0.000277516 0.002662181 -0.000661231 2 6 -0.018078495 0.007373480 -0.007235430 3 6 -0.018080812 -0.007379682 -0.007236711 4 6 -0.000275254 -0.002662842 -0.000658470 5 6 0.019517955 -0.002370792 0.007675056 6 1 -0.000192875 0.000120544 0.000049578 7 1 -0.000342281 0.000083601 -0.000298877 8 6 0.019521292 0.002377307 0.007677191 9 1 -0.000191612 -0.000120668 0.000050281 10 1 -0.000343400 -0.000083427 -0.000299176 11 1 -0.001519680 -0.000625719 -0.000760225 12 1 -0.001519272 0.000625090 -0.000759529 13 1 0.000571452 -0.000109028 0.000742611 14 1 0.000571055 0.000109761 0.000742218 15 1 0.000319890 0.000277714 0.000486565 16 1 0.000319553 -0.000277520 0.000486149 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521292 RMS 0.006095335 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= -0.0027872349 Current lowest Hessian eigenvalue = 0.0001581415 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007660 at pt 34 Maximum DWI gradient std dev = 0.009334211 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99745 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225619 0.716577 0.276438 2 6 0 -0.438511 1.442878 -0.543347 3 6 0 -0.438147 -1.443035 -0.543235 4 6 0 -1.225433 -0.716866 0.276497 5 6 0 1.564607 0.670273 0.280914 6 1 0 1.996437 1.253898 -0.544585 7 1 0 1.289028 1.252638 1.171188 8 6 0 1.564857 -0.669849 0.280713 9 1 0 1.996850 -1.253060 -0.544991 10 1 0 1.289577 -1.252583 1.170839 11 1 0 -0.298225 -2.522471 -0.401762 12 1 0 -0.298892 2.522367 -0.401987 13 1 0 -0.012569 -1.039628 -1.473503 14 1 0 -0.012770 1.039482 -1.473545 15 1 0 -1.794308 -1.209265 1.082646 16 1 0 -1.794638 1.208896 1.082534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348740 0.000000 3 C 2.440471 2.885913 0.000000 4 C 1.433443 2.440468 1.348740 0.000000 5 C 2.790614 2.299740 3.025941 3.115846 0.000000 6 H 3.368151 2.442271 3.633270 3.865040 1.099338 7 H 2.722387 2.441355 3.631672 3.316917 1.098945 8 C 3.115919 3.025917 2.299725 2.790689 1.340121 9 H 3.865039 3.633053 2.442398 3.368302 2.137326 10 H 3.317191 3.631836 2.441179 2.722520 2.136582 11 H 3.436778 3.970355 1.097622 2.140084 3.758963 12 H 2.140085 1.097621 3.970360 3.436779 2.714633 13 H 2.760080 2.685042 1.099661 2.153536 2.913627 14 H 2.153535 1.099661 2.685017 2.760065 2.388004 15 H 2.163850 3.393509 2.130096 1.102702 3.931634 16 H 1.102702 2.130097 3.393513 2.163851 3.495316 6 7 8 9 10 6 H 0.000000 7 H 1.855884 0.000000 8 C 2.137330 2.136582 0.000000 9 H 2.506958 3.118462 1.099337 0.000000 10 H 3.118457 2.505221 1.098946 1.855885 0.000000 11 H 4.421180 4.386912 2.714601 2.626650 2.570371 12 H 2.626382 2.570716 3.758973 4.420942 4.387170 13 H 3.187358 3.734037 2.387946 2.223837 2.955246 14 H 2.223928 2.955458 2.913441 3.186932 3.733958 15 H 4.804664 3.946616 3.495434 4.126016 3.085450 16 H 4.125747 3.085251 3.931769 4.804732 3.947032 11 12 13 14 15 11 H 0.000000 12 H 5.044838 0.000000 13 H 1.851770 3.730675 0.000000 14 H 3.730645 1.851770 2.079110 0.000000 15 H 2.483192 4.285497 3.120460 3.842506 0.000000 16 H 4.285498 2.483197 3.842520 3.120464 2.418162 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): 4.2721506 3.6433479 2.3492297 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 141.3029187842 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000489 0.000000 0.000044 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) = 0.991895716396E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-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 -0.000586576 0.001937806 -0.000424724 2 6 -0.016681025 0.006961576 -0.006857248 3 6 -0.016682472 -0.006967114 -0.006858067 4 6 -0.000585090 -0.001938492 -0.000422706 5 6 0.018416260 -0.001495876 0.007180122 6 1 0.000137340 0.000097517 0.000152321 7 1 -0.000062337 0.000059276 -0.000168266 8 6 0.018418806 0.001501919 0.007181661 9 1 0.000138431 -0.000097507 0.000152865 10 1 -0.000063175 -0.000059088 -0.000168520 11 1 -0.001768222 -0.000656269 -0.000846385 12 1 -0.001767908 0.000655607 -0.000845875 13 1 0.000330028 -0.000224100 0.000564187 14 1 0.000329727 0.000224603 0.000563899 15 1 0.000213243 0.000251426 0.000398537 16 1 0.000212969 -0.000251284 0.000398201 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418806 RMS 0.005687015 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 = 0.000004244 at pt 34 Maximum DWI gradient std dev = 0.007200470 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24680 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226223 0.718306 0.276034 2 6 0 -0.454050 1.449321 -0.549588 3 6 0 -0.453688 -1.449483 -0.549477 4 6 0 -1.226035 -0.718596 0.276094 5 6 0 1.581817 0.668840 0.287561 6 1 0 1.999632 1.255270 -0.542862 7 1 0 1.289295 1.253758 1.170529 8 6 0 1.582070 -0.668410 0.287361 9 1 0 2.000057 -1.254432 -0.543262 10 1 0 1.289835 -1.253701 1.170178 11 1 0 -0.319555 -2.530025 -0.411696 12 1 0 -0.320219 2.529913 -0.411915 13 1 0 -0.009230 -1.042187 -1.468866 14 1 0 -0.009434 1.042046 -1.468910 15 1 0 -1.792505 -1.206621 1.086850 16 1 0 -1.792838 1.206253 1.086735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346211 0.000000 3 C 2.444911 2.898804 0.000000 4 C 1.436902 2.444908 1.346211 0.000000 5 C 2.808499 2.335535 3.054702 3.131956 0.000000 6 H 3.371211 2.461353 3.651645 3.869337 1.099123 7 H 2.722987 2.456888 3.647454 3.319199 1.098786 8 C 3.132030 3.054677 2.335526 2.808576 1.337249 9 H 3.869344 3.651432 2.461493 3.371370 2.136390 10 H 3.319466 3.647610 2.456708 2.723110 2.135517 11 H 3.441899 3.984005 1.097518 2.139167 3.786412 12 H 2.139167 1.097518 3.984009 3.441900 2.751473 13 H 2.761355 2.692684 1.099413 2.151793 2.923025 14 H 2.151792 1.099413 2.692663 2.761344 2.399282 15 H 2.164126 3.394616 2.128140 1.102897 3.942368 16 H 1.102897 2.128141 3.394620 2.164127 3.509386 6 7 8 9 10 6 H 0.000000 7 H 1.854802 0.000000 8 C 2.136393 2.135516 0.000000 9 H 2.509702 3.119820 1.099123 0.000000 10 H 3.119817 2.507459 1.098787 1.854803 0.000000 11 H 4.441204 4.405547 2.751449 2.650481 2.592579 12 H 2.650202 2.592921 3.786418 4.440968 4.405795 13 H 3.189251 3.731479 2.399224 2.222391 2.949044 14 H 2.222471 2.949264 2.922847 3.188838 3.731400 15 H 4.805952 3.944358 3.509503 4.128327 3.083826 16 H 4.128053 3.083638 3.942507 4.806029 3.944770 11 12 13 14 15 11 H 0.000000 12 H 5.059938 0.000000 13 H 1.851371 3.738149 0.000000 14 H 3.738124 1.851371 2.084233 0.000000 15 H 2.483268 4.286678 3.120704 3.842884 0.000000 16 H 4.286680 2.483271 3.842894 3.120707 2.412874 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): 4.2460658 3.5926391 2.3240846 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 141.0324797261 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.963875468761E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=6.20D-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 -0.000761451 0.001345247 -0.000284668 2 6 -0.014809188 0.006190943 -0.006125963 3 6 -0.014810016 -0.006195717 -0.006126474 4 6 -0.000760487 -0.001345910 -0.000283252 5 6 0.016650429 -0.000904598 0.006413338 6 1 0.000391738 0.000074275 0.000222793 7 1 0.000165497 0.000038023 -0.000058133 8 6 0.016652294 0.000909981 0.006414493 9 1 0.000392640 -0.000074169 0.000223207 10 1 0.000164873 -0.000037826 -0.000058346 11 1 -0.001887146 -0.000626269 -0.000869525 12 1 -0.001886911 0.000625611 -0.000869170 13 1 0.000139738 -0.000303693 0.000402881 14 1 0.000139500 0.000304014 0.000402667 15 1 0.000109348 0.000216471 0.000298202 16 1 0.000109141 -0.000216384 0.000297950 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652294 RMS 0.005092000 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 = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005663848 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49618 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227066 0.719634 0.275720 2 6 0 -0.469283 1.455600 -0.555731 3 6 0 -0.468921 -1.455768 -0.555621 4 6 0 -1.226878 -0.719925 0.275782 5 6 0 1.599002 0.667838 0.294100 6 1 0 2.005813 1.256367 -0.540041 7 1 0 1.292165 1.254609 1.170791 8 6 0 1.599256 -0.667403 0.293902 9 1 0 2.006248 -1.255526 -0.540436 10 1 0 1.292697 -1.254551 1.170438 11 1 0 -0.344168 -2.537993 -0.422755 12 1 0 -0.344829 2.537873 -0.422971 13 1 0 -0.007649 -1.045925 -1.465272 14 1 0 -0.007857 1.045787 -1.465318 15 1 0 -1.791737 -1.204101 1.090238 16 1 0 -1.792073 1.203734 1.090120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344319 0.000000 3 C 2.449140 2.911368 0.000000 4 C 1.439559 2.449138 1.344319 0.000000 5 C 2.826603 2.370778 3.083510 3.148304 0.000000 6 H 3.377137 2.483151 3.671543 3.875770 1.098933 7 H 2.726513 2.474667 3.664433 3.323463 1.098652 8 C 3.148381 3.083484 2.370773 2.826680 1.335241 9 H 3.875783 3.671334 2.483302 3.377304 2.135797 10 H 3.323723 3.664582 2.474483 2.726627 2.134800 11 H 3.446667 3.997765 1.097465 2.138341 3.816693 12 H 2.138342 1.097464 3.997770 3.446667 2.791004 13 H 2.763192 2.701481 1.099185 2.150364 2.934911 14 H 2.150363 1.099185 2.701464 2.763183 2.412549 15 H 2.164035 3.395897 2.126507 1.103101 3.954125 16 H 1.103101 2.126508 3.395901 2.164037 3.524233 6 7 8 9 10 6 H 0.000000 7 H 1.853711 0.000000 8 C 2.135799 2.134800 0.000000 9 H 2.511893 3.120736 1.098932 0.000000 10 H 3.120735 2.509161 1.098653 1.853712 0.000000 11 H 4.464677 4.427280 2.790987 2.680117 2.620080 12 H 2.679828 2.620418 3.816696 4.464442 4.427519 13 H 3.195408 3.732399 2.412492 2.225991 2.946420 14 H 2.226061 2.946648 2.934738 3.195007 3.732320 15 H 4.809689 3.944895 3.524349 4.133575 3.085890 16 H 4.133295 3.085711 3.954267 4.809773 3.945304 11 12 13 14 15 11 H 0.000000 12 H 5.075867 0.000000 13 H 1.851042 3.747491 0.000000 14 H 3.747470 1.851042 2.091712 0.000000 15 H 2.482716 4.287857 3.120677 3.843839 0.000000 16 H 4.287860 2.482717 3.843847 3.120679 2.407835 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): 4.2203653 3.5410668 2.2985398 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 140.7467710810 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.938836665198E-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 -0.000850625 0.000908814 -0.000214775 2 6 -0.012841681 0.005292608 -0.005265485 3 6 -0.012842091 -0.005296652 -0.005265789 4 6 -0.000850019 -0.000909420 -0.000213840 5 6 0.014668225 -0.000546908 0.005555988 6 1 0.000551560 0.000053915 0.000256787 7 1 0.000318373 0.000022417 0.000020076 8 6 0.014669545 0.000551590 0.005556877 9 1 0.000552286 -0.000053753 0.000257102 10 1 0.000317909 -0.000022218 0.000019902 11 1 -0.001883078 -0.000551589 -0.000839244 12 1 -0.001882904 0.000550967 -0.000839010 13 1 0.000016977 -0.000343461 0.000281710 14 1 0.000016778 0.000343654 0.000281551 15 1 0.000019445 0.000180208 0.000204161 16 1 0.000019301 -0.000180171 0.000203987 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669545 RMS 0.004443735 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004648799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74558 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228137 0.720654 0.275443 2 6 0 -0.484230 1.461631 -0.561699 3 6 0 -0.483868 -1.461803 -0.561589 4 6 0 -1.227948 -0.720946 0.275506 5 6 0 1.616147 0.667114 0.300497 6 1 0 2.014534 1.257221 -0.536375 7 1 0 1.297256 1.255250 1.171816 8 6 0 1.616402 -0.666673 0.300299 9 1 0 2.014978 -1.256377 -0.536765 10 1 0 1.297783 -1.255190 1.171462 11 1 0 -0.371421 -2.546070 -0.434613 12 1 0 -0.372080 2.545940 -0.434826 13 1 0 -0.007330 -1.050595 -1.462461 14 1 0 -0.007540 1.050461 -1.462509 15 1 0 -1.792046 -1.201722 1.092782 16 1 0 -1.792382 1.201355 1.092661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342853 0.000000 3 C 2.453096 2.923435 0.000000 4 C 1.441600 2.453095 1.342852 0.000000 5 C 2.844898 2.405457 3.112161 3.164840 0.000000 6 H 3.385538 2.507238 3.692660 3.884068 1.098769 7 H 2.732561 2.494266 3.682320 3.329471 1.098541 8 C 3.164917 3.112134 2.405457 2.844976 1.333786 9 H 3.884087 3.692456 2.507399 3.385712 2.135390 10 H 3.329726 3.682463 2.494080 2.732667 2.134288 11 H 3.451033 4.011302 1.097452 2.137519 3.849073 12 H 2.137519 1.097452 4.011306 3.451033 2.832620 13 H 2.765503 2.711105 1.098977 2.149211 2.948596 14 H 2.149210 1.098977 2.711091 2.765496 2.427242 15 H 2.163692 3.397225 2.125068 1.103309 3.966867 16 H 1.103309 2.125069 3.397229 2.163693 3.539917 6 7 8 9 10 6 H 0.000000 7 H 1.852676 0.000000 8 C 2.135392 2.134287 0.000000 9 H 2.513598 3.121321 1.098768 0.000000 10 H 3.121321 2.510440 1.098542 1.852677 0.000000 11 H 4.490897 4.451419 2.832609 2.714525 2.651809 12 H 2.714228 2.652143 3.849072 4.490663 4.451650 13 H 3.204931 3.736079 2.427185 2.233604 2.946647 14 H 2.233664 2.946880 2.948428 3.204541 3.735999 15 H 4.815661 3.948005 3.540032 4.141478 3.091292 16 H 4.141194 3.091122 3.967011 4.815752 3.948410 11 12 13 14 15 11 H 0.000000 12 H 5.092010 0.000000 13 H 1.850805 3.758210 0.000000 14 H 3.758193 1.850805 2.101056 0.000000 15 H 2.481609 4.288923 3.120467 3.845295 0.000000 16 H 4.288926 2.481610 3.845301 3.120468 2.403076 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): 4.1956304 3.4890788 2.2728375 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 140.4516701003 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.916897635481E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.47D-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 -0.000904386 0.000605124 -0.000186674 2 6 -0.010967631 0.004404846 -0.004411891 3 6 -0.010967777 -0.004408244 -0.004412053 4 6 -0.000904028 -0.000605664 -0.000186111 5 6 0.012722692 -0.000339236 0.004712821 6 1 0.000628599 0.000037161 0.000261337 7 1 0.000401609 0.000011914 0.000067028 8 6 0.012723613 0.000343252 0.004713505 9 1 0.000629170 -0.000036974 0.000261578 10 1 0.000401260 -0.000011720 0.000066889 11 1 -0.001779548 -0.000451752 -0.000770471 12 1 -0.001779419 0.000451189 -0.000770324 13 1 -0.000049941 -0.000349682 0.000201595 14 1 -0.000050112 0.000349789 0.000201474 15 1 -0.000052005 0.000146925 0.000125703 16 1 -0.000052094 -0.000146927 0.000125595 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723613 RMS 0.003815549 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99501 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229470 0.721441 0.275161 2 6 0 -0.498925 1.467364 -0.567451 3 6 0 -0.498563 -1.467540 -0.567341 4 6 0 -1.229281 -0.721733 0.275225 5 6 0 1.633293 0.666566 0.306731 6 1 0 2.025365 1.257861 -0.532102 7 1 0 1.304174 1.255729 1.173428 8 6 0 1.633549 -0.666119 0.306534 9 1 0 2.025818 -1.257013 -0.532488 10 1 0 1.304695 -1.255667 1.173071 11 1 0 -0.400554 -2.553970 -0.446923 12 1 0 -0.401211 2.553831 -0.447134 13 1 0 -0.007854 -1.055941 -1.460160 14 1 0 -0.008067 1.055808 -1.460209 15 1 0 -1.793451 -1.199481 1.094505 16 1 0 -1.793789 1.199114 1.094383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341676 0.000000 3 C 2.456761 2.934904 0.000000 4 C 1.443174 2.456760 1.341675 0.000000 5 C 2.863463 2.439636 3.140576 3.181618 0.000000 6 H 3.396082 2.533215 3.714736 3.894007 1.098631 7 H 2.740748 2.515276 3.700856 3.336993 1.098452 8 C 3.181696 3.140549 2.439639 2.863542 1.332685 9 H 3.894031 3.714536 2.533384 3.396262 2.135069 10 H 3.337243 3.700994 2.515087 2.740848 2.133893 11 H 3.454971 4.024342 1.097468 2.136674 3.882831 12 H 2.136675 1.097468 4.024345 3.454971 2.875637 13 H 2.768172 2.721240 1.098789 2.148288 2.963494 14 H 2.148287 1.098789 2.721229 2.768167 2.442877 15 H 2.163178 3.398523 2.123751 1.103518 3.980614 16 H 1.103518 2.123752 3.398526 2.163179 3.556528 6 7 8 9 10 6 H 0.000000 7 H 1.851743 0.000000 8 C 2.135071 2.133892 0.000000 9 H 2.514874 3.121666 1.098631 0.000000 10 H 3.121666 2.511396 1.098452 1.851743 0.000000 11 H 4.519114 4.477214 2.875631 2.752580 2.686605 12 H 2.752277 2.686936 3.882827 4.518881 4.477438 13 H 3.216978 3.741794 2.442821 2.244287 2.948997 14 H 2.244338 2.949235 2.963329 3.216597 3.741714 15 H 4.823664 3.953425 3.556642 4.151775 3.099651 16 H 4.151486 3.099488 3.980760 4.823761 3.953826 11 12 13 14 15 11 H 0.000000 12 H 5.107801 0.000000 13 H 1.850663 3.769802 0.000000 14 H 3.769787 1.850663 2.111749 0.000000 15 H 2.480081 4.289794 3.120140 3.847141 0.000000 16 H 4.289798 2.480082 3.847145 3.120141 2.398596 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): 4.1722406 3.4368810 2.2470933 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 140.1512419500 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000542 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897950971137E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 -0.000957190 0.000400976 -0.000183111 2 6 -0.009266977 0.003592418 -0.003629722 3 6 -0.009266968 -0.003595261 -0.003629790 4 6 -0.000957011 -0.000401458 -0.000182820 5 6 0.010937983 -0.000217819 0.003936605 6 1 0.000646174 0.000024059 0.000246869 7 1 0.000432485 0.000005121 0.000089262 8 6 0.010938631 0.000221240 0.003937124 9 1 0.000646616 -0.000023866 0.000247054 10 1 0.000432224 -0.000004938 0.000089153 11 1 -0.001607244 -0.000344991 -0.000678414 12 1 -0.001607145 0.000344498 -0.000678324 13 1 -0.000081465 -0.000332179 0.000152408 14 1 -0.000081616 0.000332232 0.000152312 15 1 -0.000104228 0.000118470 0.000065725 16 1 -0.000104269 -0.000118500 0.000065669 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938631 RMS 0.003242155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004261807 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24446 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231149 0.722053 0.274837 2 6 0 -0.513400 1.472763 -0.572959 3 6 0 -0.513039 -1.472944 -0.572849 4 6 0 -1.230960 -0.722346 0.274901 5 6 0 1.650521 0.666132 0.312792 6 1 0 2.037973 1.258316 -0.527412 7 1 0 1.312584 1.256088 1.175457 8 6 0 1.650779 -0.665680 0.312596 9 1 0 2.038434 -1.257464 -0.527795 10 1 0 1.313100 -1.256022 1.175099 11 1 0 -0.430765 -2.561453 -0.459344 12 1 0 -0.431421 2.561305 -0.459554 13 1 0 -0.008955 -1.061719 -1.458150 14 1 0 -0.009172 1.061587 -1.458201 15 1 0 -1.795956 -1.197370 1.095471 16 1 0 -1.796294 1.197002 1.095349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340705 0.000000 3 C 2.460135 2.945707 0.000000 4 C 1.444399 2.460134 1.340704 0.000000 5 C 2.882463 2.473412 3.168753 3.198787 0.000000 6 H 3.408569 2.560774 3.737580 3.905464 1.098519 7 H 2.750798 2.537346 3.719823 3.345865 1.098380 8 C 3.198865 3.168725 2.473417 2.882542 1.331812 9 H 3.905493 3.737383 2.560951 3.408754 2.134780 10 H 3.346110 3.719956 2.537156 2.750892 2.133565 11 H 3.458475 4.036661 1.097500 2.135824 3.917302 12 H 2.135824 1.097499 4.036664 3.458475 2.919363 13 H 2.771073 2.731597 1.098619 2.147542 2.979189 14 H 2.147541 1.098619 2.731588 2.771069 2.459142 15 H 2.162552 3.399738 2.122525 1.103723 3.995427 16 H 1.103723 2.122525 3.399741 2.162553 3.574179 6 7 8 9 10 6 H 0.000000 7 H 1.850934 0.000000 8 C 2.134782 2.133564 0.000000 9 H 2.515780 3.121837 1.098518 0.000000 10 H 3.121838 2.512110 1.098381 1.850934 0.000000 11 H 4.548619 4.503938 2.919362 2.793209 2.723347 12 H 2.792900 2.723675 3.917295 4.548388 4.504156 13 H 3.230905 3.748944 2.459087 2.257361 2.952894 14 H 2.257403 2.953137 2.979028 3.230532 3.748864 15 H 4.833545 3.960918 3.574293 4.164271 3.110629 16 H 4.163978 3.110471 3.995573 4.833647 3.961316 11 12 13 14 15 11 H 0.000000 12 H 5.122758 0.000000 13 H 1.850605 3.781795 0.000000 14 H 3.781782 1.850606 2.123306 0.000000 15 H 2.478290 4.290419 3.119737 3.849250 0.000000 16 H 4.290423 2.478290 3.849254 3.119737 2.394373 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): 4.1504526 3.3844851 2.2213272 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 139.8479029172 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.881772830988E-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 -0.001026163 0.000266139 -0.000195079 2 6 -0.007762147 0.002876017 -0.002940226 3 6 -0.007762059 -0.002878389 -0.002940231 4 6 -0.001026118 -0.000266583 -0.000194974 5 6 0.009361834 -0.000144054 0.003248409 6 1 0.000627005 0.000014424 0.000222565 7 1 0.000429510 0.000000794 0.000094600 8 6 0.009362304 0.000146961 0.003248790 9 1 0.000627340 -0.000014237 0.000222706 10 1 0.000429318 -0.000000625 0.000094515 11 1 -0.001396443 -0.000245219 -0.000575738 12 1 -0.001396363 0.000244800 -0.000575685 13 1 -0.000095188 -0.000300086 0.000121971 14 1 -0.000095320 0.000300104 0.000121889 15 1 -0.000138753 0.000094999 0.000023254 16 1 -0.000138756 -0.000095045 0.000023235 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362304 RMS 0.002736170 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765649 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49391 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233303 0.722533 0.274429 2 6 0 -0.527669 1.477791 -0.578197 3 6 0 -0.527308 -1.477977 -0.578087 4 6 0 -1.233114 -0.722828 0.274493 5 6 0 1.667938 0.665776 0.318671 6 1 0 2.052141 1.258614 -0.522445 7 1 0 1.322244 1.256354 1.177757 8 6 0 1.668196 -0.665319 0.318475 9 1 0 2.052609 -1.257758 -0.522824 10 1 0 1.322757 -1.256284 1.177398 11 1 0 -0.461259 -2.568331 -0.471542 12 1 0 -0.461914 2.568173 -0.471751 13 1 0 -0.010530 -1.067703 -1.456295 14 1 0 -0.010749 1.067572 -1.456346 15 1 0 -1.799551 -1.195379 1.095766 16 1 0 -1.799889 1.195010 1.095643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339890 0.000000 3 C 2.463221 2.955768 0.000000 4 C 1.445361 2.463220 1.339890 0.000000 5 C 2.902133 2.506877 3.196709 3.216562 0.000000 6 H 3.422943 2.589705 3.761061 3.918434 1.098428 7 H 2.762569 2.560193 3.739036 3.356024 1.098324 8 C 3.216640 3.196680 2.506885 2.902213 1.331094 9 H 3.918468 3.760869 2.589888 3.423133 2.134495 10 H 3.356265 3.739165 2.560002 2.762659 2.133278 11 H 3.461548 4.048073 1.097537 2.134997 3.951881 12 H 2.134997 1.097537 4.048075 3.461548 2.963132 13 H 2.774082 2.741903 1.098468 2.146923 2.995447 14 H 2.146922 1.098468 2.741896 2.774078 2.475907 15 H 2.161856 3.400835 2.121379 1.103923 4.011391 16 H 1.103923 2.121379 3.400837 2.161857 3.592993 6 7 8 9 10 6 H 0.000000 7 H 1.850254 0.000000 8 C 2.134497 2.133277 0.000000 9 H 2.516373 3.121886 1.098428 0.000000 10 H 3.121888 2.512638 1.098325 1.850255 0.000000 11 H 4.578787 4.530926 2.963134 2.835448 2.761011 12 H 2.835135 2.761335 3.951872 4.578557 4.531139 13 H 3.246297 3.757094 2.475852 2.272450 2.957964 14 H 2.272484 2.958211 2.995289 3.245932 3.757014 15 H 4.845227 3.970305 3.593107 4.178860 3.123968 16 H 4.178563 3.123816 4.011537 4.845333 3.970698 11 12 13 14 15 11 H 0.000000 12 H 5.136505 0.000000 13 H 1.850616 3.793768 0.000000 14 H 3.793757 1.850616 2.135276 0.000000 15 H 2.476384 4.290771 3.119281 3.851498 0.000000 16 H 4.290774 2.476384 3.851502 3.119281 2.390390 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): 4.1304759 3.3317778 2.1955013 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 139.5428684850 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000482 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) = 0.868081237782E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.001114375 0.000177012 -0.000216566 2 6 -0.006449696 0.002256328 -0.002344372 3 6 -0.006449578 -0.002258300 -0.002344334 4 6 -0.001114429 -0.000177438 -0.000216577 5 6 0.008001275 -0.000096863 0.002652051 6 1 0.000588147 0.000007841 0.000194740 7 1 0.000407448 -0.000001924 0.000089684 8 6 0.008001635 0.000099334 0.002652318 9 1 0.000588397 -0.000007665 0.000194845 10 1 0.000407311 0.000002077 0.000089619 11 1 -0.001172665 -0.000161143 -0.000471947 12 1 -0.001172597 0.000160799 -0.000471914 13 1 -0.000101592 -0.000260208 0.000101013 14 1 -0.000101705 0.000260203 0.000100942 15 1 -0.000158800 0.000075749 -0.000004754 16 1 -0.000158776 -0.000075802 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001635 RMS 0.002299252 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 = 0.005449705 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74335 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236099 0.722915 0.273892 2 6 0 -0.541716 1.482400 -0.583121 3 6 0 -0.541354 -1.482589 -0.583011 4 6 0 -1.235910 -0.723210 0.273956 5 6 0 1.685652 0.665475 0.324348 6 1 0 2.067750 1.258786 -0.517299 7 1 0 1.332998 1.256548 1.180204 8 6 0 1.685911 -0.665012 0.324153 9 1 0 2.068225 -1.257926 -0.517676 10 1 0 1.333507 -1.256475 1.179844 11 1 0 -0.491271 -2.574466 -0.483190 12 1 0 -0.491925 2.574298 -0.483399 13 1 0 -0.012582 -1.073677 -1.454523 14 1 0 -0.012805 1.073546 -1.454576 15 1 0 -1.804236 -1.193511 1.095473 16 1 0 -1.804573 1.193140 1.095350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339200 0.000000 3 C 2.466009 2.964989 0.000000 4 C 1.446125 2.466009 1.339200 0.000000 5 C 2.922751 2.540086 3.224443 3.235198 0.000000 6 H 3.439268 2.619857 3.785087 3.933010 1.098357 7 H 2.776045 2.583579 3.758324 3.367494 1.098282 8 C 3.235276 3.224414 2.540096 2.922832 1.330487 9 H 3.933048 3.784898 2.620046 3.439463 2.134206 10 H 3.367730 3.758449 2.583386 2.776132 2.133019 11 H 3.464197 4.058410 1.097573 2.134222 3.986016 12 H 2.134223 1.097573 4.058411 3.464197 3.006311 13 H 2.777076 2.751881 1.098336 2.146391 3.012147 14 H 2.146390 1.098336 2.751875 2.777073 2.493160 15 H 2.161125 3.401784 2.120317 1.104114 4.028620 16 H 1.104114 2.120317 3.401786 2.161126 3.613107 6 7 8 9 10 6 H 0.000000 7 H 1.849698 0.000000 8 C 2.134208 2.133018 0.000000 9 H 2.516712 3.121848 1.098357 0.000000 10 H 3.121850 2.513024 1.098282 1.849699 0.000000 11 H 4.609075 4.557577 3.006316 2.878452 2.798677 12 H 2.878134 2.798997 3.986006 4.608848 4.557785 13 H 3.262906 3.765943 2.493106 2.289408 2.963994 14 H 2.289435 2.964244 3.011992 3.262548 3.765862 15 H 4.858711 3.981483 3.613221 4.195515 3.139508 16 H 4.195216 3.139358 4.028766 4.858821 3.981871 11 12 13 14 15 11 H 0.000000 12 H 5.148764 0.000000 13 H 1.850675 3.805335 0.000000 14 H 3.805326 1.850675 2.147222 0.000000 15 H 2.474487 4.290849 3.118791 3.853767 0.000000 16 H 4.290851 2.474488 3.853770 3.118791 2.386651 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): 4.1125229 3.2785994 2.1695562 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 139.2366997266 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.856568266260E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215120 0.000117012 -0.000241829 2 6 -0.005317420 0.001728230 -0.001836076 3 6 -0.005317308 -0.001729860 -0.001836013 4 6 -0.001215247 -0.000117437 -0.000241899 5 6 0.006844049 -0.000065191 0.002143150 6 1 0.000540580 0.000003681 0.000167049 7 1 0.000376310 -0.000003559 0.000079247 8 6 0.006844341 0.000067297 0.002143325 9 1 0.000540764 -0.000003516 0.000167125 10 1 0.000376219 0.000003694 0.000079196 11 1 -0.000955289 -0.000096781 -0.000373974 12 1 -0.000955227 0.000096505 -0.000373950 13 1 -0.000104661 -0.000217143 0.000084555 14 1 -0.000104761 0.000217126 0.000084488 15 1 -0.000168636 0.000059723 -0.000022210 16 1 -0.000168592 -0.000059778 -0.000022187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844341 RMS 0.001928432 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 = 0.006078210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99279 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239727 0.723219 0.273179 2 6 0 -0.555485 1.486527 -0.587672 3 6 0 -0.555122 -1.486721 -0.587561 4 6 0 -1.239538 -0.723515 0.273243 5 6 0 1.703759 0.665216 0.329793 6 1 0 2.084732 1.258860 -0.512058 7 1 0 1.344745 1.256687 1.182685 8 6 0 1.704019 -0.664748 0.329599 9 1 0 2.085212 -1.257994 -0.512433 10 1 0 1.345250 -1.256610 1.182323 11 1 0 -0.520087 -2.579765 -0.493984 12 1 0 -0.520739 2.579589 -0.494192 13 1 0 -0.015153 -1.079413 -1.452792 14 1 0 -0.015379 1.079282 -1.452847 15 1 0 -1.810045 -1.191784 1.094648 16 1 0 -1.810380 1.191411 1.094527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338616 0.000000 3 C 2.468479 2.973248 0.000000 4 C 1.446733 2.468479 1.338616 0.000000 5 C 2.944602 2.573029 3.251910 3.254961 0.000000 6 H 3.457678 2.651093 3.809560 3.949339 1.098302 7 H 2.791287 2.607271 3.777506 3.380355 1.098250 8 C 3.255038 3.251881 2.573042 2.944683 1.329964 9 H 3.949381 3.809375 2.651288 3.457877 2.133913 10 H 3.380587 3.777629 2.607078 2.791370 2.132780 11 H 3.466428 4.067526 1.097602 2.133521 4.019204 12 H 2.133522 1.097602 4.067527 3.466428 3.048306 13 H 2.779935 2.761239 1.098222 2.145921 3.029191 14 H 2.145921 1.098222 2.761234 2.779933 2.510914 15 H 2.160395 3.402569 2.119351 1.104292 4.047255 16 H 1.104292 2.119351 3.402570 2.160396 3.634677 6 7 8 9 10 6 H 0.000000 7 H 1.849254 0.000000 8 C 2.133915 2.132779 0.000000 9 H 2.516853 3.121752 1.098302 0.000000 10 H 3.121754 2.513297 1.098250 1.849254 0.000000 11 H 4.639014 4.583359 3.048316 2.921473 2.835529 12 H 2.921151 2.835845 4.019192 4.638788 4.583562 13 H 3.280551 3.775238 2.510860 2.308181 2.970846 14 H 2.308202 2.971100 3.029039 3.280200 3.775158 15 H 4.874059 3.994428 3.634792 4.214276 3.157179 16 H 4.213972 3.157031 4.047400 4.874171 3.994812 11 12 13 14 15 11 H 0.000000 12 H 5.159355 0.000000 13 H 1.850764 3.816127 0.000000 14 H 3.816120 1.850765 2.158695 0.000000 15 H 2.472698 4.290685 3.118287 3.855943 0.000000 16 H 4.290687 2.472699 3.855946 3.118287 2.383195 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): 4.0968269 3.2248266 2.1434442 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 138.9298411089 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000345 0.000000 -0.000090 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) = 0.846918977980E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 -0.001316457 0.000075476 -0.000265371 2 6 -0.004351918 0.001286775 -0.001407917 3 6 -0.004351831 -0.001288119 -0.001407842 4 6 -0.001316636 -0.000075909 -0.000265472 5 6 0.005870249 -0.000043230 0.001714207 6 1 0.000490799 0.000001241 0.000141350 7 1 0.000342196 -0.000004428 0.000066340 8 6 0.005870500 0.000045031 0.001714306 9 1 0.000490932 -0.000001087 0.000141403 10 1 0.000342141 0.000004545 0.000066302 11 1 -0.000757831 -0.000052335 -0.000286778 12 1 -0.000757772 0.000052121 -0.000286758 13 1 -0.000104532 -0.000174180 0.000071138 14 1 -0.000104619 0.000174154 0.000071072 15 1 -0.000172640 0.000046173 -0.000033007 16 1 -0.000172581 -0.000046226 -0.000032974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870500 RMS 0.001619039 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 = 0.006458590 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24220 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244371 0.723461 0.272251 2 6 0 -0.568882 1.490111 -0.591771 3 6 0 -0.568520 -1.490309 -0.591660 4 6 0 -1.244183 -0.723759 0.272314 5 6 0 1.722318 0.664991 0.334957 6 1 0 2.103024 1.258859 -0.506803 7 1 0 1.357402 1.256783 1.185089 8 6 0 1.722578 -0.664517 0.334763 9 1 0 2.103509 -1.257987 -0.507176 10 1 0 1.357906 -1.256703 1.184725 11 1 0 -0.547084 -2.584189 -0.503668 12 1 0 -0.547735 2.584005 -0.503876 13 1 0 -0.018229 -1.084683 -1.451037 14 1 0 -0.018458 1.084551 -1.451093 15 1 0 -1.817072 -1.190230 1.093301 16 1 0 -1.817404 1.189856 1.093181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 C 2.470605 2.980419 0.000000 4 C 1.447219 2.470605 1.338122 0.000000 5 C 2.967927 2.605618 3.279005 3.276076 0.000000 6 H 3.478309 2.683241 3.834354 3.967567 1.098260 7 H 2.808368 2.631016 3.796383 3.394694 1.098228 8 C 3.276153 3.278975 2.605633 2.968010 1.329508 9 H 3.967612 3.834172 2.683440 3.478512 2.133621 10 H 3.394923 3.796503 2.630824 2.808450 2.132559 11 H 3.468257 4.075311 1.097624 2.132908 4.051006 12 H 2.132909 1.097623 4.075312 3.468257 3.088591 13 H 2.782540 2.769679 1.098126 2.145499 3.046414 14 H 2.145499 1.098126 2.769674 2.782538 2.529092 15 H 2.159704 3.403186 2.118495 1.104453 4.067457 16 H 1.104453 2.118495 3.403187 2.159705 3.657871 6 7 8 9 10 6 H 0.000000 7 H 1.848906 0.000000 8 C 2.133623 2.132558 0.000000 9 H 2.516847 3.121619 1.098260 0.000000 10 H 3.121621 2.513486 1.098229 1.848906 0.000000 11 H 4.668202 4.607824 3.088604 2.963860 2.870868 12 H 2.963536 2.871179 4.050992 4.667977 4.608023 13 H 3.299013 3.784704 2.529037 2.328665 2.978352 14 H 2.328681 2.978609 3.046265 3.298668 3.784625 15 H 4.891372 4.009188 3.657988 4.235217 3.176989 16 H 4.234910 3.176842 4.067600 4.891486 4.009567 11 12 13 14 15 11 H 0.000000 12 H 5.168194 0.000000 13 H 1.850869 3.825802 0.000000 14 H 3.825796 1.850869 2.169235 0.000000 15 H 2.471092 4.290343 3.117792 3.857925 0.000000 16 H 4.290344 2.471093 3.857927 3.117792 2.380086 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): 4.0836247 3.1704536 2.1171573 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 138.6230572990 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.838824634440E-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=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-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 -0.001405581 0.000046060 -0.000283257 2 6 -0.003540630 0.000928074 -0.001052607 3 6 -0.003540572 -0.000929177 -0.001052528 4 6 -0.001405794 -0.000046503 -0.000283367 5 6 0.005058172 -0.000027754 0.001357070 6 1 0.000442566 -0.000000114 0.000118528 7 1 0.000308513 -0.000004754 0.000052838 8 6 0.005058395 0.000029303 0.001357108 9 1 0.000442662 0.000000257 0.000118563 10 1 0.000308483 0.000004854 0.000052808 11 1 -0.000588641 -0.000025085 -0.000213480 12 1 -0.000588586 0.000024923 -0.000213462 13 1 -0.000100193 -0.000134064 0.000061255 14 1 -0.000100267 0.000134032 0.000061191 15 1 -0.000174295 0.000034757 -0.000040349 16 1 -0.000174230 -0.000034808 -0.000040311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058395 RMS 0.001365631 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 = 0.006478783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49158 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250176 0.723653 0.271078 2 6 0 -0.581787 1.493104 -0.595331 3 6 0 -0.581424 -1.493306 -0.595220 4 6 0 -1.249989 -0.723953 0.271141 5 6 0 1.741328 0.664795 0.339776 6 1 0 2.122534 1.258806 -0.501618 7 1 0 1.370871 1.256849 1.187306 8 6 0 1.741589 -0.664315 0.339581 9 1 0 2.123023 -1.257928 -0.501990 10 1 0 1.371374 -1.256765 1.186941 11 1 0 -0.571805 -2.587748 -0.512074 12 1 0 -0.572454 2.587556 -0.512281 13 1 0 -0.021685 -1.089283 -1.449134 14 1 0 -0.021918 1.089150 -1.449192 15 1 0 -1.825461 -1.188886 1.091381 16 1 0 -1.825791 1.188509 1.091263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337708 0.000000 3 C 2.472369 2.986409 0.000000 4 C 1.447606 2.472369 1.337708 0.000000 5 C 2.992871 2.637685 3.305570 3.298683 0.000000 6 H 3.501231 2.716069 3.859309 3.987781 1.098230 7 H 2.827306 2.654522 3.814736 3.410549 1.098214 8 C 3.298759 3.305540 2.637702 2.992955 1.329111 9 H 3.987828 3.859130 2.716271 3.501438 2.133336 10 H 3.410775 3.814854 2.654331 2.827388 2.132357 11 H 3.469711 4.081713 1.097639 2.132391 4.081086 12 H 2.132391 1.097639 4.081714 3.469711 3.126755 13 H 2.784790 2.776943 1.098049 2.145120 3.063527 14 H 2.145119 1.098049 2.776939 2.784788 2.547453 15 H 2.159087 3.403645 2.117764 1.104594 4.089380 16 H 1.104594 2.117764 3.403646 2.159088 3.682845 6 7 8 9 10 6 H 0.000000 7 H 1.848639 0.000000 8 C 2.133338 2.132356 0.000000 9 H 2.516733 3.121467 1.098230 0.000000 10 H 3.121469 2.513614 1.098214 1.848639 0.000000 11 H 4.696333 4.630638 3.126772 3.005099 2.904154 12 H 3.004771 2.904460 4.081070 4.696109 4.630834 13 H 3.317978 3.793990 2.547398 2.350595 2.986227 14 H 2.350607 2.986488 3.063382 3.317640 3.793913 15 H 4.910755 4.025837 3.682965 4.258419 3.198983 16 H 4.258108 3.198835 4.089521 4.910870 4.026212 11 12 13 14 15 11 H 0.000000 12 H 5.175304 0.000000 13 H 1.850976 3.834081 0.000000 14 H 3.834077 1.850976 2.178432 0.000000 15 H 2.469724 4.289904 3.117330 3.859629 0.000000 16 H 4.289906 2.469725 3.859631 3.117330 2.377395 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): 4.0731070 3.1156475 2.0907442 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 138.3176586788 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.831994607520E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=8.41D-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 -0.001472444 0.000025283 -0.000294228 2 6 -0.002871305 0.000647738 -0.000762697 3 6 -0.002871276 -0.000648643 -0.000762617 4 6 -0.001472676 -0.000025733 -0.000294339 5 6 0.004386815 -0.000016828 0.001063849 6 1 0.000398086 -0.000000861 0.000098982 7 1 0.000276958 -0.000004731 0.000039835 8 6 0.004387016 0.000018170 0.001063841 9 1 0.000398157 0.000000992 0.000099003 10 1 0.000276946 0.000004816 0.000039810 11 1 -0.000451296 -0.000010486 -0.000155147 12 1 -0.000451245 0.000010364 -0.000155130 13 1 -0.000091290 -0.000099183 0.000055815 14 1 -0.000091352 0.000099149 0.000055753 15 1 -0.000175581 0.000025454 -0.000046386 16 1 -0.000175514 -0.000025503 -0.000046346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387016 RMS 0.001162042 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 = 0.006157954 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74094 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257210 0.723806 0.269648 2 6 0 -0.594071 1.495498 -0.598270 3 6 0 -0.593709 -1.495704 -0.598159 4 6 0 -1.257024 -0.724108 0.269710 5 6 0 1.760729 0.664624 0.344183 6 1 0 2.143127 1.258715 -0.496586 7 1 0 1.385008 1.256895 1.189230 8 6 0 1.760991 -0.664139 0.343989 9 1 0 2.143620 -1.257830 -0.496957 10 1 0 1.385509 -1.256807 1.188864 11 1 0 -0.594015 -2.590505 -0.519138 12 1 0 -0.594661 2.590306 -0.519345 13 1 0 -0.025272 -1.093080 -1.446897 14 1 0 -0.025508 1.092946 -1.446958 15 1 0 -1.835376 -1.187774 1.088800 16 1 0 -1.835701 1.187394 1.088684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337364 0.000000 3 C 2.473772 2.991202 0.000000 4 C 1.447915 2.473772 1.337364 0.000000 5 C 3.019440 2.669017 3.331426 3.322794 0.000000 6 H 3.526406 2.749302 3.884252 4.009966 1.098210 7 H 2.848005 2.677469 3.832346 3.427860 1.098206 8 C 3.322869 3.331396 2.669036 3.019525 1.328763 9 H 4.010014 3.884075 2.749508 3.526616 2.133062 10 H 3.428084 3.832463 2.677280 2.848087 2.132176 11 H 3.470831 4.086769 1.097649 2.131971 4.109259 12 H 2.131971 1.097649 4.086770 3.470832 3.162561 13 H 2.786624 2.782882 1.097990 2.144782 3.080144 14 H 2.144782 1.097990 2.782880 2.786622 2.565597 15 H 2.158571 3.403967 2.117165 1.104711 4.113126 16 H 1.104711 2.117165 3.403968 2.158571 3.709701 6 7 8 9 10 6 H 0.000000 7 H 1.848438 0.000000 8 C 2.133064 2.132175 0.000000 9 H 2.516546 3.121308 1.098209 0.000000 10 H 3.121310 2.513702 1.098206 1.848439 0.000000 11 H 4.723235 4.651617 3.162583 3.044858 2.935053 12 H 3.044526 2.935354 4.109240 4.723012 4.651809 13 H 3.337062 3.802688 2.565540 2.373525 2.994052 14 H 2.373534 2.994315 3.080002 3.336730 3.802613 15 H 4.932266 4.044424 3.709824 4.283916 3.223178 16 H 4.283602 3.223027 4.113264 4.932381 4.044794 11 12 13 14 15 11 H 0.000000 12 H 5.180811 0.000000 13 H 1.851077 3.840818 0.000000 14 H 3.840815 1.851077 2.186026 0.000000 15 H 2.468622 4.289451 3.116922 3.861007 0.000000 16 H 4.289452 2.468623 3.861008 3.116921 2.375169 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): 4.0653528 3.0607497 2.0643061 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 138.0154150339 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.826168022858E-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=8.36D-08 Max=5.21D-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 -0.001512024 0.000011301 -0.000299636 2 6 -0.002330419 0.000438823 -0.000529950 3 6 -0.002330412 -0.000439568 -0.000529873 4 6 -0.001512261 -0.000011752 -0.000299743 5 6 0.003836387 -0.000009147 0.000826856 6 1 0.000358609 -0.000001310 0.000082834 7 1 0.000248223 -0.000004539 0.000027897 8 6 0.003836569 0.000010320 0.000826814 9 1 0.000358660 0.000001432 0.000082844 10 1 0.000248223 0.000004611 0.000027876 11 1 -0.000345063 -0.000003662 -0.000110824 12 1 -0.000345017 0.000003571 -0.000110809 13 1 -0.000078758 -0.000071192 0.000055088 14 1 -0.000078810 0.000071159 0.000055029 15 1 -0.000176986 0.000018325 -0.000052222 16 1 -0.000176921 -0.000018371 -0.000052181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836569 RMS 0.001001276 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 = 0.005654692 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99029 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265453 0.723928 0.267958 2 6 0 -0.605635 1.497336 -0.600526 3 6 0 -0.605273 -1.497545 -0.600414 4 6 0 -1.265268 -0.724232 0.268020 5 6 0 1.780414 0.664475 0.348125 6 1 0 2.164640 1.258602 -0.491768 7 1 0 1.399619 1.256930 1.190765 8 6 0 1.780677 -0.663984 0.347930 9 1 0 2.165136 -1.257709 -0.492139 10 1 0 1.400121 -1.256837 1.190398 11 1 0 -0.613728 -2.592569 -0.524890 12 1 0 -0.614372 2.592363 -0.525097 13 1 0 -0.028667 -1.096053 -1.444110 14 1 0 -0.028907 1.095918 -1.444174 15 1 0 -1.846934 -1.186894 1.085458 16 1 0 -1.847255 1.186510 1.085344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337080 0.000000 3 C 2.474844 2.994881 0.000000 4 C 1.448160 2.474844 1.337080 0.000000 5 C 3.047501 2.699412 3.356421 3.348298 0.000000 6 H 3.553674 2.782669 3.909036 4.034002 1.098197 7 H 2.870239 2.699549 3.849032 3.446460 1.098203 8 C 3.348373 3.356390 2.699433 3.047588 1.328459 9 H 4.034052 3.908861 2.782879 3.553887 2.132803 10 H 3.446681 3.849147 2.699361 2.870322 2.132015 11 H 3.471672 4.090612 1.097657 2.131641 4.135505 12 H 2.131641 1.097657 4.090612 3.471672 3.195976 13 H 2.788037 2.787507 1.097950 2.144486 3.095859 14 H 2.144486 1.097950 2.787504 2.788036 2.583044 15 H 2.158162 3.404181 2.116693 1.104806 4.138705 16 H 1.104806 2.116693 3.404182 2.158162 3.738448 6 7 8 9 10 6 H 0.000000 7 H 1.848291 0.000000 8 C 2.132805 2.132014 0.000000 9 H 2.516311 3.121153 1.098196 0.000000 10 H 3.121154 2.513767 1.098203 1.848291 0.000000 11 H 4.748888 4.670726 3.196002 3.083019 2.963440 12 H 3.082684 2.963735 4.135484 4.748664 4.670915 13 H 3.355883 3.810394 2.582986 2.396906 3.001320 14 H 2.396913 3.001586 3.095720 3.355557 3.810321 15 H 4.955886 4.064907 3.738574 4.311674 3.249503 16 H 4.311355 3.249348 4.138840 4.956001 4.065272 11 12 13 14 15 11 H 0.000000 12 H 5.184932 0.000000 13 H 1.851167 3.846044 0.000000 14 H 3.846041 1.851168 2.191971 0.000000 15 H 2.467780 4.289042 3.116578 3.862057 0.000000 16 H 4.289042 2.467781 3.862059 3.116578 2.373404 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): 4.0602832 3.0062103 2.0379719 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 137.7181953194 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000059 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) = 0.821123080516E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=4.86D-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 -0.001524717 0.000002963 -0.000302114 2 6 -0.001901962 0.000290868 -0.000345326 3 6 -0.001901972 -0.000291484 -0.000345251 4 6 -0.001524948 -0.000003410 -0.000302213 5 6 0.003388045 -0.000003738 0.000638267 6 1 0.000324651 -0.000001649 0.000069989 7 1 0.000222466 -0.000004331 0.000017226 8 6 0.003388206 0.000004772 0.000638197 9 1 0.000324689 0.000001762 0.000069992 10 1 0.000222472 0.000004392 0.000017206 11 1 -0.000265979 -0.000000785 -0.000078146 12 1 -0.000265937 0.000000717 -0.000078133 13 1 -0.000064448 -0.000050561 0.000058386 14 1 -0.000064493 0.000050530 0.000058328 15 1 -0.000178068 0.000013312 -0.000058225 16 1 -0.000178005 -0.000013357 -0.000058183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388206 RMS 0.000875762 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 = 0.005185014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23964 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274803 0.724025 0.266016 2 6 0 -0.616427 1.498703 -0.602071 3 6 0 -0.616065 -1.498916 -0.601958 4 6 0 -1.274620 -0.724332 0.266077 5 6 0 1.800255 0.664346 0.351572 6 1 0 2.186910 1.258475 -0.487194 7 1 0 1.414483 1.256958 1.191835 8 6 0 1.800519 -0.663848 0.351377 9 1 0 2.187410 -1.257575 -0.487565 10 1 0 1.414985 -1.256862 1.191466 11 1 0 -0.631152 -2.594077 -0.529419 12 1 0 -0.631794 2.593866 -0.529625 13 1 0 -0.031558 -1.098290 -1.440581 14 1 0 -0.031802 1.098154 -1.440648 15 1 0 -1.860170 -1.186217 1.081279 16 1 0 -1.860487 1.185831 1.081168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 C 2.475638 2.997619 0.000000 4 C 1.448357 2.475638 1.336847 0.000000 5 C 3.076827 2.728725 3.380462 3.374995 0.000000 6 H 3.582796 2.815956 3.933579 4.059696 1.098189 7 H 2.893686 2.720502 3.864668 3.466094 1.098204 8 C 3.375068 3.380432 2.728747 3.076916 1.328194 9 H 4.059747 3.933406 2.816168 3.583012 2.132562 10 H 3.466313 3.864783 2.720317 2.893770 2.131876 11 H 3.472291 4.093451 1.097664 2.131387 4.159953 12 H 2.131387 1.097664 4.093451 3.472291 3.227138 13 H 2.789080 2.790975 1.097925 2.144232 3.110344 14 H 2.144231 1.097925 2.790974 2.789079 2.599360 15 H 2.157854 3.404315 2.116333 1.104881 4.166025 16 H 1.104881 2.116333 3.404315 2.157854 3.768990 6 7 8 9 10 6 H 0.000000 7 H 1.848185 0.000000 8 C 2.132563 2.131875 0.000000 9 H 2.516050 3.121006 1.098189 0.000000 10 H 3.121007 2.513819 1.098204 1.848185 0.000000 11 H 4.773407 4.688049 3.227167 3.119661 2.989359 12 H 3.119321 2.989648 4.159930 4.773183 4.688237 13 H 3.374150 3.816784 2.599300 2.420213 3.007542 14 H 2.420219 3.007810 3.110209 3.373829 3.816715 15 H 4.981515 4.087136 3.769121 4.341574 3.277769 16 H 4.341251 3.277611 4.166158 4.981628 4.087496 11 12 13 14 15 11 H 0.000000 12 H 5.187943 0.000000 13 H 1.851245 3.849953 0.000000 14 H 3.849951 1.851245 2.196443 0.000000 15 H 2.467165 4.288701 3.116301 3.862822 0.000000 16 H 4.288701 2.467165 3.862824 3.116301 2.372048 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): 4.0576686 2.9524873 2.0118666 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 137.4275557034 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000145 0.000000 0.000012 Rot= 1.000000 0.000000 0.000080 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) = 0.816681200389E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514899 -0.000000787 -0.000303933 2 6 -0.001567724 0.000190845 -0.000199756 3 6 -0.001567740 -0.000191357 -0.000199682 4 6 -0.001515122 0.000000346 -0.000304027 5 6 0.003023852 0.000000138 0.000490056 6 1 0.000296145 -0.000001986 0.000060185 7 1 0.000199577 -0.000004218 0.000007778 8 6 0.003023992 0.000000783 0.000489969 9 1 0.000296174 0.000002091 0.000060182 10 1 0.000199586 0.000004271 0.000007759 11 1 -0.000208488 0.000000401 -0.000054287 12 1 -0.000208450 -0.000000454 -0.000054275 13 1 -0.000050311 -0.000036581 0.000064401 14 1 -0.000050348 0.000036552 0.000064344 15 1 -0.000178151 0.000010170 -0.000064378 16 1 -0.000178093 -0.000010213 -0.000064336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023992 RMS 0.000778024 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 = 0.004919881 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48900 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285114 0.724103 0.263833 2 6 0 -0.626446 1.499708 -0.602907 3 6 0 -0.626084 -1.499925 -0.602794 4 6 0 -1.284931 -0.724413 0.263893 5 6 0 1.820136 0.664233 0.354523 6 1 0 2.209805 1.258343 -0.482858 7 1 0 1.429374 1.256982 1.192385 8 6 0 1.820401 -0.663729 0.354328 9 1 0 2.210307 -1.257435 -0.483229 10 1 0 1.429876 -1.256882 1.192015 11 1 0 -0.646601 -2.595171 -0.532837 12 1 0 -0.647240 2.594956 -0.533043 13 1 0 -0.033714 -1.099945 -1.436176 14 1 0 -0.033961 1.099807 -1.436245 15 1 0 -1.875022 -1.185704 1.076234 16 1 0 -1.875334 1.185313 1.076125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476219 2.999633 0.000000 4 C 1.448516 2.476219 1.336655 0.000000 5 C 3.107150 2.756892 3.403532 3.402645 0.000000 6 H 3.613504 2.849033 3.957864 4.086825 1.098187 7 H 2.917980 2.740143 3.879189 3.486470 1.098207 8 C 3.402718 3.403501 2.756917 3.107241 1.327963 9 H 4.086876 3.957692 2.849247 3.613723 2.132339 10 H 3.486688 3.879303 2.739960 2.918067 2.131755 11 H 3.472746 4.095529 1.097671 2.131193 4.182812 12 H 2.131193 1.097670 4.095529 3.472746 3.256287 13 H 2.789835 2.793540 1.097912 2.144016 3.123409 14 H 2.144015 1.097912 2.793538 2.789834 2.614240 15 H 2.157626 3.404394 2.116061 1.104941 4.194917 16 H 1.104941 2.116062 3.404394 2.157626 3.801149 6 7 8 9 10 6 H 0.000000 7 H 1.848111 0.000000 8 C 2.132341 2.131754 0.000000 9 H 2.515778 3.120871 1.098187 0.000000 10 H 3.120872 2.513864 1.098207 1.848111 0.000000 11 H 4.796991 4.703738 3.256321 3.154984 3.012953 12 H 3.154640 3.013237 4.182787 4.796766 4.703923 13 H 3.391712 3.821657 2.614178 2.443059 3.012326 14 H 2.443065 3.012598 3.123279 3.391396 3.821590 15 H 5.008986 4.110868 3.801284 4.373441 3.307692 16 H 4.373114 3.307529 4.195045 5.009098 4.111224 11 12 13 14 15 11 H 0.000000 12 H 5.190127 0.000000 13 H 1.851311 3.852837 0.000000 14 H 3.852835 1.851312 2.199752 0.000000 15 H 2.466724 4.288427 3.116083 3.863369 0.000000 16 H 4.288427 2.466725 3.863370 3.116083 2.371017 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): 4.0571869 2.8999600 1.9860905 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 137.1445138984 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.812705136920E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=2.13D-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=8.25D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488633 -0.000001092 -0.000306178 2 6 -0.001308979 0.000125413 -0.000085073 3 6 -0.001308998 -0.000125845 -0.000084999 4 6 -0.001488840 0.000000661 -0.000306263 5 6 0.002727274 0.000003043 0.000374381 6 1 0.000272598 -0.000002385 0.000053060 7 1 0.000179315 -0.000004268 -0.000000632 8 6 0.002727392 -0.000002215 0.000374280 9 1 0.000272619 0.000002483 0.000053053 10 1 0.000179324 0.000004314 -0.000000650 11 1 -0.000167001 0.000000922 -0.000036743 12 1 -0.000166969 -0.000000964 -0.000036734 13 1 -0.000037747 -0.000027818 0.000071774 14 1 -0.000037778 0.000027793 0.000071719 15 1 -0.000176814 0.000008507 -0.000070518 16 1 -0.000176762 -0.000008549 -0.000070477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727392 RMS 0.000701404 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 = 0.005073706 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73838 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296222 0.724166 0.261421 2 6 0 -0.635730 1.500457 -0.603067 3 6 0 -0.635368 -1.500677 -0.602953 4 6 0 -1.296041 -0.724479 0.261481 5 6 0 1.839965 0.664135 0.356998 6 1 0 2.233233 1.258211 -0.478723 7 1 0 1.444086 1.257004 1.192378 8 6 0 1.840230 -0.663625 0.356802 9 1 0 2.233738 -1.257295 -0.479096 10 1 0 1.444589 -1.256901 1.192006 11 1 0 -0.660402 -2.595977 -0.535260 12 1 0 -0.661038 2.595757 -0.535465 13 1 0 -0.035007 -1.101186 -1.430830 14 1 0 -0.035258 1.101047 -1.430902 15 1 0 -1.891354 -1.185308 1.070332 16 1 0 -1.891661 1.184913 1.070226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 C 2.476650 3.001134 0.000000 4 C 1.448645 2.476650 1.336494 0.000000 5 C 3.138216 2.783922 3.425666 3.431021 0.000000 6 H 3.645555 2.881856 3.981930 4.115184 1.098188 7 H 2.942768 2.758355 3.892575 3.507298 1.098213 8 C 3.431092 3.425636 2.783949 3.138309 1.327760 9 H 4.115236 3.981760 2.882073 3.645776 2.132136 10 H 3.507514 3.892690 2.758174 2.942856 2.131651 11 H 3.473085 4.097070 1.097676 2.131042 4.204318 12 H 2.131042 1.097676 4.097070 3.473085 3.283698 13 H 2.790391 2.795462 1.097910 2.143835 3.134997 14 H 2.143834 1.097910 2.795460 2.790390 2.627535 15 H 2.157454 3.404437 2.115854 1.104989 4.225165 16 H 1.104989 2.115854 3.404437 2.157454 3.834701 6 7 8 9 10 6 H 0.000000 7 H 1.848063 0.000000 8 C 2.132137 2.131650 0.000000 9 H 2.515507 3.120749 1.098188 0.000000 10 H 3.120751 2.513905 1.098214 1.848063 0.000000 11 H 4.819864 4.717951 3.283736 3.189243 3.034396 12 H 3.188896 3.034674 4.204290 4.819639 4.718134 13 H 3.408545 3.824917 2.627470 2.465232 3.015413 14 H 2.465238 3.015689 3.134870 3.408233 3.824854 15 H 5.038113 4.135812 3.834840 4.407073 3.338929 16 H 4.406741 3.338761 4.225290 5.038223 4.136163 11 12 13 14 15 11 H 0.000000 12 H 5.191734 0.000000 13 H 1.851369 3.854994 0.000000 14 H 3.854993 1.851369 2.202233 0.000000 15 H 2.466405 4.288206 3.115912 3.863765 0.000000 16 H 4.288206 2.466406 3.863766 3.115912 2.370220 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): 4.0584982 2.8488895 1.9607144 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 136.8695669235 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.809092836440E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 -0.001451703 0.000000947 -0.000308893 2 6 -0.001108499 0.000083039 0.000005515 3 6 -0.001108516 -0.000083404 0.000005589 4 6 -0.001451891 -0.000001367 -0.000308970 5 6 0.002483832 0.000005393 0.000284115 6 1 0.000253281 -0.000002896 0.000048231 7 1 0.000161375 -0.000004515 -0.000008260 8 6 0.002483926 -0.000004642 0.000284003 9 1 0.000253295 0.000002987 0.000048220 10 1 0.000161383 0.000004555 -0.000008279 11 1 -0.000136845 0.000001171 -0.000023653 12 1 -0.000136816 -0.000001206 -0.000023645 13 1 -0.000027417 -0.000022690 0.000079469 14 1 -0.000027443 0.000022668 0.000079416 15 1 -0.000174004 0.000007892 -0.000076450 16 1 -0.000173958 -0.000007933 -0.000076409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483926 RMS 0.000640473 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 = 0.005724500 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98778 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307976 0.724217 0.258796 2 6 0 -0.644339 1.501036 -0.602595 3 6 0 -0.643978 -1.501258 -0.602480 4 6 0 -1.307797 -0.724533 0.258855 5 6 0 1.859675 0.664049 0.359031 6 1 0 2.257147 1.258085 -0.474734 7 1 0 1.458441 1.257023 1.191789 8 6 0 1.859941 -0.663533 0.358834 9 1 0 2.257653 -1.257160 -0.475108 10 1 0 1.458944 -1.256917 1.191414 11 1 0 -0.672851 -2.596591 -0.536797 12 1 0 -0.673485 2.596367 -0.537002 13 1 0 -0.035403 -1.102156 -1.424534 14 1 0 -0.035658 1.102017 -1.424609 15 1 0 -1.908991 -1.184991 1.063613 16 1 0 -1.909294 1.184592 1.063510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476980 3.002293 0.000000 4 C 1.448750 2.476980 1.336359 0.000000 5 C 3.169808 2.809868 3.446931 3.459924 0.000000 6 H 3.678748 2.914446 4.005848 4.144605 1.098192 7 H 2.967730 2.775074 3.904827 3.528314 1.098222 8 C 3.459994 3.446901 2.809896 3.169902 1.327583 9 H 4.144657 4.005678 2.914665 3.678971 2.131952 10 H 3.528529 3.904942 2.774895 2.967820 2.131562 11 H 3.473344 4.098254 1.097681 2.130920 4.224686 12 H 2.130920 1.097681 4.098254 3.473344 3.309626 13 H 2.790820 2.796961 1.097915 2.143684 3.145140 14 H 2.143683 1.097915 2.796960 2.790819 2.639218 15 H 2.157319 3.404458 2.115691 1.105030 4.256552 16 H 1.105030 2.115691 3.404458 2.157319 3.869416 6 7 8 9 10 6 H 0.000000 7 H 1.848034 0.000000 8 C 2.131953 2.131561 0.000000 9 H 2.515245 3.120641 1.098192 0.000000 10 H 3.120643 2.513940 1.098222 1.848035 0.000000 11 H 4.842238 4.730831 3.309669 3.222691 3.053849 12 H 3.222341 3.054123 4.224656 4.842011 4.731012 13 H 3.424710 3.826543 2.639151 2.486673 3.016655 14 H 2.486679 3.016934 3.145017 3.424404 3.826484 15 H 5.068712 4.161666 3.869559 4.442274 3.371127 16 H 4.441939 3.370955 4.256673 5.068820 4.162013 11 12 13 14 15 11 H 0.000000 12 H 5.192958 0.000000 13 H 1.851419 3.856674 0.000000 14 H 3.856673 1.851419 2.204172 0.000000 15 H 2.466165 4.288020 3.115777 3.864069 0.000000 16 H 4.288020 2.466165 3.864070 3.115777 2.369583 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): 4.0613019 2.7994227 1.9357852 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 136.6028458297 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000316 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) = 0.805769788393E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=8.20D-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 -0.001408614 0.000004418 -0.000311654 2 6 -0.000951849 0.000055022 0.000077429 3 6 -0.000951860 -0.000055334 0.000077504 4 6 -0.001408781 -0.000004825 -0.000311723 5 6 0.002281492 0.000007495 0.000213222 6 1 0.000237415 -0.000003557 0.000045359 7 1 0.000145421 -0.000004980 -0.000015390 8 6 0.002281561 -0.000006808 0.000213102 9 1 0.000237424 0.000003641 0.000045347 10 1 0.000145427 0.000005015 -0.000015410 11 1 -0.000114515 0.000001311 -0.000013739 12 1 -0.000114490 -0.000001340 -0.000013732 13 1 -0.000019404 -0.000019869 0.000086859 14 1 -0.000019426 0.000019850 0.000086808 15 1 -0.000169920 0.000007944 -0.000082011 16 1 -0.000169881 -0.000007983 -0.000081971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281561 RMS 0.000591067 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 = 0.006731336 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23719 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320247 0.724259 0.255975 2 6 0 -0.652341 1.501504 -0.601544 3 6 0 -0.651980 -1.501728 -0.601428 4 6 0 -1.320069 -0.724579 0.256033 5 6 0 1.879225 0.663974 0.360659 6 1 0 2.281535 1.257965 -0.470823 7 1 0 1.472287 1.257040 1.190594 8 6 0 1.879492 -0.663452 0.360461 9 1 0 2.282042 -1.257032 -0.471198 10 1 0 1.472791 -1.256930 1.190217 11 1 0 -0.684188 -2.597080 -0.537552 12 1 0 -0.684820 2.596853 -0.537757 13 1 0 -0.034927 -1.102956 -1.417313 14 1 0 -0.035185 1.102817 -1.417391 15 1 0 -1.927752 -1.184727 1.056130 16 1 0 -1.928050 1.184323 1.056029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 3.003232 0.000000 4 C 1.448837 2.477244 1.336243 0.000000 5 C 3.201752 2.834805 3.467402 3.489199 0.000000 6 H 3.712938 2.946867 4.029699 4.174967 1.098199 7 H 2.992593 2.790262 3.915948 3.549291 1.098233 8 C 3.489267 3.467372 2.834834 3.201848 1.327427 9 H 4.175018 4.029530 2.947087 3.713162 2.131786 10 H 3.549504 3.916063 2.790084 2.992685 2.131485 11 H 3.473550 4.099207 1.097686 2.130818 4.244096 12 H 2.130818 1.097685 4.099207 3.473550 3.334291 13 H 2.791174 2.798194 1.097926 2.143559 3.153919 14 H 2.143558 1.097925 2.798193 2.791173 2.649341 15 H 2.157206 3.404466 2.115557 1.105066 4.288875 16 H 1.105066 2.115558 3.404466 2.157206 3.905079 6 7 8 9 10 6 H 0.000000 7 H 1.848022 0.000000 8 C 2.131787 2.131484 0.000000 9 H 2.514997 3.120547 1.098199 0.000000 10 H 3.120548 2.513970 1.098233 1.848022 0.000000 11 H 4.864293 4.742480 3.334337 3.255558 3.071441 12 H 3.255205 3.071710 4.244064 4.864065 4.742660 13 H 3.440318 3.826545 2.649272 2.507432 3.015979 14 H 2.507439 3.016262 3.153799 3.440015 3.826489 15 H 5.100630 4.188147 3.905226 4.478875 3.403951 16 H 4.478538 3.403775 4.288993 5.100736 4.188489 11 12 13 14 15 11 H 0.000000 12 H 5.193933 0.000000 13 H 1.851466 3.858052 0.000000 14 H 3.858051 1.851466 2.205773 0.000000 15 H 2.465972 4.287855 3.115669 3.864321 0.000000 16 H 4.287855 2.465972 3.864321 3.115668 2.369050 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): 4.0653619 2.7516190 1.9113328 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 136.3442829557 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.802681891967E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=8.18D-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 -0.001362437 0.000008658 -0.000314038 2 6 -0.000827719 0.000035519 0.000134960 3 6 -0.000827724 -0.000035786 0.000135035 4 6 -0.001362581 -0.000009054 -0.000314099 5 6 0.002110665 0.000009587 0.000156865 6 1 0.000224280 -0.000004414 0.000044189 7 1 0.000131131 -0.000005687 -0.000022314 8 6 0.002110712 -0.000008956 0.000156741 9 1 0.000224285 0.000004492 0.000044175 10 1 0.000131134 0.000005720 -0.000022334 11 1 -0.000097564 0.000001423 -0.000006132 12 1 -0.000097544 -0.000001448 -0.000006127 13 1 -0.000013470 -0.000018395 0.000093650 14 1 -0.000013487 0.000018378 0.000093601 15 1 -0.000164856 0.000008377 -0.000087105 16 1 -0.000164824 -0.000008414 -0.000087067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110712 RMS 0.000550118 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 = 0.008060471 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.48662 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332928 0.724293 0.252974 2 6 0 -0.659799 1.501900 -0.599963 3 6 0 -0.659438 -1.502127 -0.599847 4 6 0 -1.332751 -0.724616 0.253031 5 6 0 1.898587 0.663908 0.361919 6 1 0 2.306412 1.257854 -0.466915 7 1 0 1.485491 1.257053 1.188766 8 6 0 1.898854 -0.663381 0.361719 9 1 0 2.306920 -1.256913 -0.467292 10 1 0 1.485995 -1.256941 1.188387 11 1 0 -0.694600 -2.597487 -0.537618 12 1 0 -0.695229 2.597257 -0.537822 13 1 0 -0.033635 -1.103651 -1.409206 14 1 0 -0.033895 1.103512 -1.409287 15 1 0 -1.947467 -1.184498 1.047937 16 1 0 -1.947760 1.184088 1.047839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 3.004027 0.000000 4 C 1.448910 2.477466 1.336142 0.000000 5 C 3.233915 2.858809 3.487147 3.518722 0.000000 6 H 3.748030 2.979207 4.053571 4.206189 1.098207 7 H 3.017122 2.803885 3.925931 3.570028 1.098247 8 C 3.518790 3.487117 2.858840 3.234013 1.327289 9 H 4.206240 4.053403 2.979427 3.748255 2.131638 10 H 3.570240 3.926046 2.803708 3.017216 2.131419 11 H 3.473719 4.100009 1.097690 2.130730 4.262685 12 H 2.130730 1.097690 4.100009 3.473719 3.357864 13 H 2.791484 2.799259 1.097941 2.143456 3.161429 14 H 2.143456 1.097941 2.799259 2.791484 2.657990 15 H 2.157107 3.404467 2.115443 1.105098 4.321963 16 H 1.105098 2.115443 3.404467 2.157107 3.941505 6 7 8 9 10 6 H 0.000000 7 H 1.848024 0.000000 8 C 2.131639 2.131418 0.000000 9 H 2.514767 3.120464 1.098207 0.000000 10 H 3.120466 2.513994 1.098247 1.848024 0.000000 11 H 4.886178 4.752965 3.357913 3.288040 3.087256 12 H 3.287685 3.087522 4.262651 4.885948 4.753143 13 H 3.455494 3.824935 2.657918 2.527625 3.013347 14 H 2.527633 3.013634 3.161312 3.455195 3.824881 15 H 5.133746 4.214998 3.941655 4.516744 3.437097 16 H 4.516404 3.436917 4.322076 5.133850 4.215335 11 12 13 14 15 11 H 0.000000 12 H 5.194744 0.000000 13 H 1.851509 3.859240 0.000000 14 H 3.859240 1.851509 2.207163 0.000000 15 H 2.465806 4.287703 3.115580 3.864543 0.000000 16 H 4.287703 2.465806 3.864544 3.115580 2.368587 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): 4.0705078 2.7054808 1.8873764 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 136.0937360055 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.799789687142E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 -0.001315071 0.000013246 -0.000315806 2 6 -0.000727630 0.000020931 0.000181496 3 6 -0.000727627 -0.000021162 0.000181571 4 6 -0.001315190 -0.000013629 -0.000315858 5 6 0.001963944 0.000011872 0.000111314 6 1 0.000213261 -0.000005517 0.000044561 7 1 0.000118218 -0.000006673 -0.000029325 8 6 0.001963965 -0.000011290 0.000111187 9 1 0.000213261 0.000005589 0.000044545 10 1 0.000118217 0.000006703 -0.000029345 11 1 -0.000084335 0.000001550 -0.000000220 12 1 -0.000084319 -0.000001572 -0.000000217 13 1 -0.000009264 -0.000017665 0.000099758 14 1 -0.000009279 0.000017652 0.000099712 15 1 -0.000159089 0.000009010 -0.000091705 16 1 -0.000159062 -0.000009047 -0.000091669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963965 RMS 0.000515412 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 = 0.009678593 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73605 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345933 0.724322 0.249808 2 6 0 -0.666769 1.502247 -0.597898 3 6 0 -0.666408 -1.502476 -0.597781 4 6 0 -1.345758 -0.724649 0.249866 5 6 0 1.917745 0.663851 0.362840 6 1 0 2.331820 1.257753 -0.462932 7 1 0 1.497929 1.257063 1.186269 8 6 0 1.918012 -0.663317 0.362640 9 1 0 2.332328 -1.256803 -0.463312 10 1 0 1.498432 -1.256948 1.185888 11 1 0 -0.704225 -2.597838 -0.537073 12 1 0 -0.704853 2.597604 -0.537277 13 1 0 -0.031592 -1.104277 -1.400254 14 1 0 -0.031856 1.104137 -1.400338 15 1 0 -1.967987 -1.184294 1.039083 16 1 0 -1.968276 1.183878 1.038988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 C 2.477659 3.004723 0.000000 4 C 1.448970 2.477659 1.336053 0.000000 5 C 3.266195 2.881951 3.506224 3.548400 0.000000 6 H 3.783969 3.011566 4.077551 4.238228 1.098216 7 H 3.041106 2.815899 3.934748 3.590346 1.098263 8 C 3.548466 3.506194 2.881982 3.266293 1.327168 9 H 4.238278 4.077383 3.011786 3.784195 2.131506 10 H 3.590556 3.934863 2.815722 3.041200 2.131360 11 H 3.473862 4.100707 1.097694 2.130651 4.280559 12 H 2.130651 1.097694 4.100707 3.473862 3.380478 13 H 2.791768 2.800212 1.097960 2.143372 3.167758 14 H 2.143372 1.097960 2.800212 2.791768 2.665257 15 H 2.157016 3.404464 2.115342 1.105127 4.355669 16 H 1.105127 2.115342 3.404464 2.157016 3.978538 6 7 8 9 10 6 H 0.000000 7 H 1.848037 0.000000 8 C 2.131506 2.131360 0.000000 9 H 2.514556 3.120394 1.098216 0.000000 10 H 3.120395 2.514011 1.098263 1.848037 0.000000 11 H 4.908019 4.762315 3.380529 3.320312 3.101335 12 H 3.319956 3.101597 4.280523 4.907789 4.762492 13 H 3.470371 3.821709 2.665182 2.547400 3.008722 14 H 2.547409 3.009013 3.167644 3.470075 3.821658 15 H 5.167977 4.241987 3.978690 4.555783 3.470287 16 H 4.555442 3.470104 4.355779 5.168078 4.242320 11 12 13 14 15 11 H 0.000000 12 H 5.195442 0.000000 13 H 1.851551 3.860302 0.000000 14 H 3.860301 1.851551 2.208414 0.000000 15 H 2.465658 4.287560 3.115508 3.864750 0.000000 16 H 4.287559 2.465658 3.864750 3.115508 2.368172 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): 4.0766245 2.6609804 1.8639281 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 135.8510644238 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.797064020289E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.001267607 0.000017935 -0.000316902 2 6 -0.000645370 0.000009199 0.000219705 3 6 -0.000645357 -0.000009397 0.000219781 4 6 -0.001267704 -0.000018306 -0.000316946 5 6 0.001835713 0.000014542 0.000073755 6 1 0.000203846 -0.000006935 0.000046420 7 1 0.000106459 -0.000007993 -0.000036728 8 6 0.001835710 -0.000014003 0.000073626 9 1 0.000203841 0.000006999 0.000046402 10 1 0.000106455 0.000008023 -0.000036749 11 1 -0.000073725 0.000001709 0.000004439 12 1 -0.000073713 -0.000001728 0.000004441 13 1 -0.000006441 -0.000017334 0.000105219 14 1 -0.000006453 0.000017324 0.000105176 15 1 -0.000152839 0.000009735 -0.000095838 16 1 -0.000152818 -0.000009771 -0.000095804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835713 RMS 0.000485372 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 = 0.011579808 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98549 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359195 0.724345 0.246493 2 6 0 -0.673296 1.502557 -0.595384 3 6 0 -0.672935 -1.502789 -0.595266 4 6 0 -1.359021 -0.724676 0.246550 5 6 0 1.936684 0.663800 0.363449 6 1 0 2.357816 1.257662 -0.458791 7 1 0 1.509476 1.257069 1.183052 8 6 0 1.936951 -0.663261 0.363247 9 1 0 2.358323 -1.256703 -0.459174 10 1 0 1.509979 -1.256952 1.182667 11 1 0 -0.713171 -2.598146 -0.535982 12 1 0 -0.713797 2.597910 -0.536186 13 1 0 -0.028864 -1.104851 -1.390491 14 1 0 -0.029131 1.104712 -1.390578 15 1 0 -1.989185 -1.184108 1.029609 16 1 0 -1.989471 1.183687 1.029516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477830 3.005346 0.000000 4 C 1.449021 2.477830 1.335975 0.000000 5 C 3.298509 2.904285 3.524677 3.578156 0.000000 6 H 3.820736 3.044055 4.101727 4.271071 1.098228 7 H 3.064345 2.826233 3.942352 3.610072 1.098282 8 C 3.578220 3.524646 2.904317 3.298608 1.327061 9 H 4.271120 4.101559 3.044274 3.820961 2.131389 10 H 3.610280 3.942467 2.826056 3.064440 2.131310 11 H 3.473984 4.101328 1.097698 2.130579 4.297790 12 H 2.130580 1.097698 4.101328 3.473984 3.402231 13 H 2.792035 2.801083 1.097982 2.143304 3.172982 14 H 2.143304 1.097982 2.801083 2.792034 2.671225 15 H 2.156931 3.404458 2.115253 1.105155 4.389873 16 H 1.105155 2.115253 3.404458 2.156931 4.016045 6 7 8 9 10 6 H 0.000000 7 H 1.848061 0.000000 8 C 2.131389 2.131309 0.000000 9 H 2.514366 3.120335 1.098228 0.000000 10 H 3.120336 2.514020 1.098282 1.848061 0.000000 11 H 4.929927 4.770526 3.402284 3.352528 3.113672 12 H 3.352172 3.113932 4.297752 4.929695 4.770701 13 H 3.485079 3.816841 2.671148 2.566920 3.002053 14 H 2.566931 3.002348 3.172871 3.484786 3.816793 15 H 5.203268 4.268901 4.016200 4.595930 3.503267 16 H 4.595588 3.503082 4.389979 5.203366 4.269229 11 12 13 14 15 11 H 0.000000 12 H 5.196056 0.000000 13 H 1.851592 3.861270 0.000000 14 H 3.861270 1.851592 2.209563 0.000000 15 H 2.465521 4.287422 3.115450 3.864947 0.000000 16 H 4.287422 2.465521 3.864947 3.115449 2.367795 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): 4.0836384 2.6180778 1.8409962 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 135.6161733835 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.794482901357E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=8.13D-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 -0.001220636 0.000022602 -0.000317390 2 6 -0.000576456 -0.000000813 0.000251667 3 6 -0.000576434 0.000000643 0.000251743 4 6 -0.001220709 -0.000022961 -0.000317426 5 6 0.001721784 0.000017802 0.000042094 6 1 0.000195608 -0.000008755 0.000049809 7 1 0.000095703 -0.000009731 -0.000044847 8 6 0.001721755 -0.000017301 0.000041965 9 1 0.000195599 0.000008812 0.000049790 10 1 0.000095695 0.000009761 -0.000044868 11 1 -0.000064994 0.000001900 0.000008179 12 1 -0.000064985 -0.000001917 0.000008179 13 1 -0.000004702 -0.000017219 0.000110118 14 1 -0.000004713 0.000017211 0.000110079 15 1 -0.000146266 0.000010497 -0.000099561 16 1 -0.000146250 -0.000010532 -0.000099530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721784 RMS 0.000458882 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 = 0.013799027 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23494 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372657 0.724365 0.243039 2 6 0 -0.679417 1.502839 -0.592448 3 6 0 -0.679055 -1.503072 -0.592329 4 6 0 -1.372484 -0.724700 0.243095 5 6 0 1.955392 0.663755 0.363762 6 1 0 2.384471 1.257582 -0.454403 7 1 0 1.520002 1.257070 1.179044 8 6 0 1.955658 -0.663211 0.363558 9 1 0 2.384978 -1.256614 -0.454787 10 1 0 1.520504 -1.256951 1.178657 11 1 0 -0.721513 -2.598422 -0.534396 12 1 0 -0.722138 2.598182 -0.534600 13 1 0 -0.025509 -1.105384 -1.379947 14 1 0 -0.025779 1.105245 -1.380036 15 1 0 -2.010955 -1.183938 1.019547 16 1 0 -2.011238 1.183511 1.019456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 3.005910 0.000000 4 C 1.449065 2.477983 1.335905 0.000000 5 C 3.330789 2.925853 3.542535 3.607925 0.000000 6 H 3.858337 3.076787 4.126188 4.304725 1.098241 7 H 3.086642 2.834789 3.948670 3.629033 1.098304 8 C 3.607987 3.542504 2.925884 3.330888 1.326966 9 H 4.304772 4.126020 3.077004 3.858561 2.131287 10 H 3.629239 3.948785 2.834612 3.086737 2.131266 11 H 3.474091 4.101887 1.097702 2.130514 4.314429 12 H 2.130514 1.097702 4.101887 3.474091 3.423190 13 H 2.792288 2.801887 1.098007 2.143251 3.177159 14 H 2.143251 1.098007 2.801887 2.792287 2.675963 15 H 2.156852 3.404451 2.115171 1.105180 4.424470 16 H 1.105180 2.115171 3.404451 2.156852 4.053915 6 7 8 9 10 6 H 0.000000 7 H 1.848096 0.000000 8 C 2.131287 2.131265 0.000000 9 H 2.514195 3.120288 1.098241 0.000000 10 H 3.120289 2.514021 1.098305 1.848096 0.000000 11 H 4.951999 4.777560 3.423245 3.384830 3.124217 12 H 3.384474 3.124476 4.314390 4.951767 4.777735 13 H 3.499749 3.810279 2.675883 2.586356 2.993256 14 H 2.586370 2.993556 3.177050 3.499459 3.810233 15 H 5.239592 4.295535 4.054072 4.637152 3.535796 16 H 4.636810 3.535609 4.424573 5.239686 4.295858 11 12 13 14 15 11 H 0.000000 12 H 5.196604 0.000000 13 H 1.851631 3.862163 0.000000 14 H 3.862163 1.851631 2.210629 0.000000 15 H 2.465393 4.287290 3.115403 3.865137 0.000000 16 H 4.287290 2.465393 3.865137 3.115403 2.367448 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): 4.0915070 2.5767327 1.8185880 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 135.3890395999 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.792029256415E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174469 0.000027199 -0.000317392 2 6 -0.000517664 -0.000009716 0.000278986 3 6 -0.000517633 0.000009571 0.000279061 4 6 -0.001174520 -0.000027547 -0.000317421 5 6 0.001619060 0.000021887 0.000014783 6 1 0.000188172 -0.000011094 0.000054875 7 1 0.000085884 -0.000011999 -0.000054041 8 6 0.001619008 -0.000021421 0.000014656 9 1 0.000188159 0.000011144 0.000054855 10 1 0.000085872 0.000012031 -0.000054062 11 1 -0.000057643 0.000002117 0.000011245 12 1 -0.000057638 -0.000002131 0.000011244 13 1 -0.000003817 -0.000017225 0.000114551 14 1 -0.000003826 0.000017220 0.000114516 15 1 -0.000139479 0.000011271 -0.000102941 16 1 -0.000139467 -0.000011306 -0.000102914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619060 RMS 0.000435164 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 = 0.016418875 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48438 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386272 0.724382 0.239456 2 6 0 -0.685158 1.503094 -0.589109 3 6 0 -0.684795 -1.503329 -0.588990 4 6 0 -1.386098 -0.724720 0.239512 5 6 0 1.973852 0.663716 0.363791 6 1 0 2.411873 1.257511 -0.449666 7 1 0 1.529365 1.257067 1.174159 8 6 0 1.974117 -0.663166 0.363586 9 1 0 2.412378 -1.256534 -0.450053 10 1 0 1.529865 -1.256946 1.173769 11 1 0 -0.729309 -2.598669 -0.532352 12 1 0 -0.729933 2.598427 -0.532557 13 1 0 -0.021576 -1.105879 -1.368639 14 1 0 -0.021848 1.105742 -1.368731 15 1 0 -2.033205 -1.183781 1.008921 16 1 0 -2.033486 1.183348 1.008832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 3.006423 0.000000 4 C 1.449102 2.478122 1.335842 0.000000 5 C 3.362971 2.946677 3.559814 3.637646 0.000000 6 H 3.896796 3.109880 4.151024 4.339216 1.098256 7 H 3.107790 2.841435 3.953604 3.647050 1.098331 8 C 3.637707 3.559783 2.946708 3.363069 1.326882 9 H 4.339262 4.150857 3.110095 3.897018 2.131199 10 H 3.647253 3.953718 2.841257 3.107884 2.131228 11 H 3.474184 4.102393 1.097706 2.130453 4.330508 12 H 2.130453 1.097706 4.102393 3.474184 3.443400 13 H 2.792529 2.802632 1.098034 2.143211 3.180332 14 H 2.143210 1.098034 2.802632 2.792528 2.679522 15 H 2.156777 3.404443 2.115098 1.105204 4.459367 16 H 1.105204 2.115098 3.404443 2.156777 4.092047 6 7 8 9 10 6 H 0.000000 7 H 1.848142 0.000000 8 C 2.131199 2.131227 0.000000 9 H 2.514046 3.120252 1.098256 0.000000 10 H 3.120252 2.514014 1.098331 1.848142 0.000000 11 H 4.974332 4.783355 3.443456 3.417352 3.132879 12 H 3.416998 3.133138 4.330468 4.974099 4.783528 13 H 3.514513 3.801941 2.679439 2.605884 2.982220 14 H 2.605900 2.982524 3.180226 3.514225 3.801896 15 H 5.276941 4.321684 4.092204 4.679435 3.567632 16 H 4.679095 3.567446 4.459466 5.277033 4.322003 11 12 13 14 15 11 H 0.000000 12 H 5.197096 0.000000 13 H 1.851670 3.862990 0.000000 14 H 3.862989 1.851670 2.211621 0.000000 15 H 2.465274 4.287164 3.115368 3.865321 0.000000 16 H 4.287164 2.465274 3.865321 3.115367 2.367129 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): 4.1002097 2.5369113 1.7967110 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 135.1697262737 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.789689322730E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.87D-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 -0.001129268 0.000031712 -0.000317034 2 6 -0.000466693 -0.000017848 0.000302875 3 6 -0.000466653 0.000017725 0.000302948 4 6 -0.001129297 -0.000032048 -0.000317054 5 6 0.001525286 0.000027089 -0.000009310 6 1 0.000181179 -0.000014106 0.000061867 7 1 0.000077035 -0.000014952 -0.000064717 8 6 0.001525211 -0.000026655 -0.000009433 9 1 0.000181162 0.000014147 0.000061847 10 1 0.000077019 0.000014986 -0.000064739 11 1 -0.000051330 0.000002350 0.000013821 12 1 -0.000051329 -0.000002363 0.000013819 13 1 -0.000003605 -0.000017306 0.000118600 14 1 -0.000003613 0.000017304 0.000118569 15 1 -0.000132556 0.000012047 -0.000106042 16 1 -0.000132548 -0.000012082 -0.000106018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525286 RMS 0.000413684 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 = 0.019577440 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73383 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399995 0.724396 0.235752 2 6 0 -0.690537 1.503327 -0.585382 3 6 0 -0.690174 -1.503564 -0.585261 4 6 0 -1.399822 -0.724739 0.235808 5 6 0 1.992047 0.663681 0.363542 6 1 0 2.440117 1.257451 -0.444466 7 1 0 1.537410 1.257060 1.168284 8 6 0 1.992311 -0.663127 0.363336 9 1 0 2.440620 -1.256465 -0.444856 10 1 0 1.537908 -1.256937 1.167892 11 1 0 -0.736597 -2.598891 -0.529876 12 1 0 -0.737222 2.598648 -0.530081 13 1 0 -0.017108 -1.106339 -1.356585 14 1 0 -0.017382 1.106203 -1.356678 15 1 0 -2.055853 -1.183638 0.997753 16 1 0 -2.056131 1.183198 0.997665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 C 2.478248 3.006890 0.000000 4 C 1.449135 2.478248 1.335785 0.000000 5 C 3.394990 2.966769 3.576518 3.667260 0.000000 6 H 3.936153 3.143455 4.176331 4.374583 1.098274 7 H 3.127570 2.846004 3.957031 3.663928 1.098363 8 C 3.667319 3.576487 2.966799 3.395088 1.326808 9 H 4.374626 4.176164 3.143666 3.936372 2.131124 10 H 3.664129 3.957144 2.845825 3.127662 2.131195 11 H 3.474266 4.102852 1.097709 2.130396 4.346041 12 H 2.130396 1.097709 4.102852 3.474266 3.462884 13 H 2.792759 2.803322 1.098064 2.143182 3.182532 14 H 2.143182 1.098064 2.803322 2.792758 2.681937 15 H 2.156708 3.404435 2.115033 1.105226 4.494474 16 H 1.105226 2.115033 3.404435 2.156708 4.130345 6 7 8 9 10 6 H 0.000000 7 H 1.848200 0.000000 8 C 2.131124 2.131195 0.000000 9 H 2.513916 3.120227 1.098274 0.000000 10 H 3.120228 2.513997 1.098364 1.848200 0.000000 11 H 4.997017 4.787819 3.462940 3.450223 3.139527 12 H 3.449873 3.139786 4.346000 4.996783 4.787991 13 H 3.529506 3.791720 2.681852 2.625683 2.968794 14 H 2.625701 2.969103 3.182427 3.529220 3.791677 15 H 5.315322 4.347139 4.130501 4.722784 3.598533 16 H 4.722446 3.598347 4.494571 5.315410 4.347453 11 12 13 14 15 11 H 0.000000 12 H 5.197539 0.000000 13 H 1.851709 3.863755 0.000000 14 H 3.863754 1.851709 2.212542 0.000000 15 H 2.465163 4.287044 3.115343 3.865499 0.000000 16 H 4.287044 2.465163 3.865499 3.115342 2.366835 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): 4.1097416 2.4985895 1.7753752 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 134.9583897634 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.787451498266E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-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 -0.001085123 0.000036139 -0.000316418 2 6 -0.000421917 -0.000025396 0.000324224 3 6 -0.000421870 0.000025294 0.000324294 4 6 -0.001085130 -0.000036465 -0.000316431 5 6 0.001438840 0.000033761 -0.000030999 6 1 0.000174253 -0.000017985 0.000071136 7 1 0.000069300 -0.000018784 -0.000077341 8 6 0.001438744 -0.000033356 -0.000031117 9 1 0.000174232 0.000018016 0.000071116 10 1 0.000069281 0.000018823 -0.000077362 11 1 -0.000045818 0.000002591 0.000016042 12 1 -0.000045820 -0.000002603 0.000016039 13 1 -0.000003933 -0.000017432 0.000122315 14 1 -0.000003940 0.000017433 0.000122290 15 1 -0.000125551 0.000012818 -0.000108903 16 1 -0.000125547 -0.000012853 -0.000108884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438840 RMS 0.000394084 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 = 0.023476053 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.98327 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413785 0.724408 0.231935 2 6 0 -0.695569 1.503539 -0.581275 3 6 0 -0.695205 -1.503776 -0.581154 4 6 0 -1.413612 -0.724755 0.231991 5 6 0 2.009951 0.663651 0.363019 6 1 0 2.469305 1.257400 -0.438672 7 1 0 1.543970 1.257047 1.161286 8 6 0 2.010213 -0.663091 0.362812 9 1 0 2.469804 -1.256407 -0.439065 10 1 0 1.544465 -1.256922 1.160891 11 1 0 -0.743407 -2.599092 -0.526987 12 1 0 -0.744032 2.598846 -0.527193 13 1 0 -0.012145 -1.106765 -1.343798 14 1 0 -0.012420 1.106630 -1.343893 15 1 0 -2.078818 -1.183506 0.986060 16 1 0 -2.079095 1.183059 0.985973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 3.007315 0.000000 4 C 1.449163 2.478362 1.335735 0.000000 5 C 3.426782 2.986124 3.592641 3.696704 0.000000 6 H 3.976453 3.177632 4.202204 4.410869 1.098295 7 H 3.145745 2.848300 3.958806 3.679459 1.098402 8 C 3.696762 3.592609 2.986153 3.426878 1.326743 9 H 4.410911 4.202037 3.177840 3.976668 2.131062 10 H 3.679656 3.958919 2.848118 3.145835 2.131168 11 H 3.474338 4.103268 1.097713 2.130343 4.361030 12 H 2.130343 1.097713 4.103268 3.474338 3.481649 13 H 2.792978 2.803960 1.098097 2.143164 3.183782 14 H 2.143164 1.098096 2.803960 2.792977 2.683238 15 H 2.156643 3.404427 2.114974 1.105247 4.529701 16 H 1.105247 2.114974 3.404427 2.156643 4.168711 6 7 8 9 10 6 H 0.000000 7 H 1.848272 0.000000 8 C 2.131063 2.131168 0.000000 9 H 2.513807 3.120215 1.098295 0.000000 10 H 3.120216 2.513969 1.098402 1.848273 0.000000 11 H 5.020144 4.790841 3.481704 3.483570 3.143996 12 H 3.483224 3.144255 4.360988 5.019909 4.791012 13 H 3.544872 3.779490 2.683150 2.645941 2.952803 14 H 2.645962 2.953117 3.183677 3.544587 3.779447 15 H 5.354746 4.371680 4.168866 4.767207 3.628241 16 H 4.766873 3.628058 4.529795 5.354831 4.371989 11 12 13 14 15 11 H 0.000000 12 H 5.197938 0.000000 13 H 1.851746 3.864461 0.000000 14 H 3.864460 1.851746 2.213395 0.000000 15 H 2.465059 4.286931 3.115327 3.865670 0.000000 16 H 4.286931 2.465059 3.865670 3.115327 2.366565 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): 4.1201083 2.4617530 1.7545935 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 134.7552760704 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.785305508939E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.001042084 0.000040465 -0.000315603 2 6 -0.000382227 -0.000032457 0.000343636 3 6 -0.000382175 0.000032373 0.000343701 4 6 -0.001042070 -0.000040780 -0.000315607 5 6 0.001358602 0.000042336 -0.000050845 6 1 0.000166960 -0.000022973 0.000083129 7 1 0.000062953 -0.000023741 -0.000092436 8 6 0.001358487 -0.000041959 -0.000050957 9 1 0.000166936 0.000022992 0.000083108 10 1 0.000062930 0.000023787 -0.000092456 11 1 -0.000040943 0.000002832 0.000018007 12 1 -0.000040948 -0.000002842 0.000018003 13 1 -0.000004695 -0.000017577 0.000125697 14 1 -0.000004702 0.000017581 0.000125679 15 1 -0.000118513 0.000013574 -0.000111534 16 1 -0.000118512 -0.000013610 -0.000111521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358602 RMS 0.000376144 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 = 0.028384555 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23272 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427599 0.724419 0.228015 2 6 0 -0.700263 1.503730 -0.576798 3 6 0 -0.699898 -1.503969 -0.576676 4 6 0 -1.427426 -0.724769 0.228071 5 6 0 2.027536 0.663625 0.362223 6 1 0 2.499540 1.257360 -0.432131 7 1 0 1.548869 1.257028 1.153008 8 6 0 2.027797 -0.663060 0.362014 9 1 0 2.500036 -1.256359 -0.432526 10 1 0 1.549361 -1.256901 1.152610 11 1 0 -0.749756 -2.599272 -0.523698 12 1 0 -0.750383 2.599025 -0.523905 13 1 0 -0.006728 -1.107157 -1.330299 14 1 0 -0.007005 1.107025 -1.330395 15 1 0 -2.102018 -1.183385 0.973867 16 1 0 -2.102295 1.182931 0.973780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 3.007700 0.000000 4 C 1.449188 2.478465 1.335690 0.000000 5 C 3.458274 3.004734 3.608170 3.725909 0.000000 6 H 4.017740 3.212533 4.228739 4.448119 1.098321 7 H 3.162063 2.848102 3.958771 3.693421 1.098449 8 C 3.725964 3.608138 3.004760 3.458368 1.326685 9 H 4.448158 4.228572 3.212735 4.017952 2.131014 10 H 3.693615 3.958882 2.847918 3.162151 2.131146 11 H 3.474401 4.103644 1.097716 2.130294 4.375466 12 H 2.130294 1.097716 4.103644 3.474401 3.499690 13 H 2.793185 2.804547 1.098131 2.143156 3.184105 14 H 2.143155 1.098131 2.804547 2.793185 2.683452 15 H 2.156584 3.404419 2.114923 1.105267 4.564950 16 H 1.105267 2.114923 3.404419 2.156584 4.207040 6 7 8 9 10 6 H 0.000000 7 H 1.848362 0.000000 8 C 2.131014 2.131146 0.000000 9 H 2.513719 3.120217 1.098321 0.000000 10 H 3.120217 2.513929 1.098449 1.848362 0.000000 11 H 5.043800 4.792293 3.499743 3.517510 3.146094 12 H 3.517170 3.146355 4.375424 5.043566 4.792462 13 H 3.560762 3.765112 2.683363 2.666857 2.934054 14 H 2.666880 2.934372 3.184002 3.560478 3.765068 15 H 5.395221 4.395075 4.207193 4.812710 3.656491 16 H 4.812381 3.656311 4.565041 5.395303 4.395379 11 12 13 14 15 11 H 0.000000 12 H 5.198297 0.000000 13 H 1.851784 3.865110 0.000000 14 H 3.865110 1.851784 2.214181 0.000000 15 H 2.464964 4.286824 3.115322 3.865835 0.000000 16 H 4.286824 2.464964 3.865835 3.115321 2.366317 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): 4.1313199 2.4263970 1.7343823 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 134.5607084428 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.783241857256E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=8.07D-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 -0.001000180 0.000044649 -0.000314578 2 6 -0.000346918 -0.000039049 0.000361442 3 6 -0.000346864 0.000038980 0.000361499 4 6 -0.001000144 -0.000044952 -0.000314571 5 6 0.001283835 0.000053321 -0.000069193 6 1 0.000158781 -0.000029354 0.000098365 7 1 0.000058423 -0.000030115 -0.000110563 8 6 0.001283707 -0.000052968 -0.000069297 9 1 0.000158753 0.000029360 0.000098345 10 1 0.000058396 0.000030169 -0.000110582 11 1 -0.000036594 0.000003063 0.000019782 12 1 -0.000036601 -0.000003072 0.000019776 13 1 -0.000005802 -0.000017708 0.000128685 14 1 -0.000005808 0.000017715 0.000128675 15 1 -0.000111491 0.000014298 -0.000113897 16 1 -0.000111493 -0.000014336 -0.000113890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283835 RMS 0.000359747 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 = 0.034633341 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48216 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441391 0.724428 0.224002 2 6 0 -0.704629 1.503903 -0.571962 3 6 0 -0.704263 -1.504143 -0.571840 4 6 0 -1.441218 -0.724783 0.224058 5 6 0 2.044769 0.663602 0.361156 6 1 0 2.530920 1.257330 -0.424667 7 1 0 1.551935 1.257002 1.143273 8 6 0 2.045028 -0.663033 0.360946 9 1 0 2.531412 -1.256322 -0.425065 10 1 0 1.552423 -1.256874 1.142872 11 1 0 -0.755660 -2.599433 -0.520021 12 1 0 -0.756288 2.599185 -0.520229 13 1 0 -0.000911 -1.107516 -1.316121 14 1 0 -0.001188 1.107386 -1.316218 15 1 0 -2.125363 -1.183275 0.961204 16 1 0 -2.125641 1.182815 0.961117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478559 3.008046 0.000000 4 C 1.449211 2.478558 1.335649 0.000000 5 C 3.489387 3.022583 3.623089 3.754799 0.000000 6 H 4.060050 3.248271 4.256031 4.486367 1.098351 7 H 3.176270 2.845184 3.956761 3.705589 1.098506 8 C 3.754853 3.623057 3.022607 3.489479 1.326635 9 H 4.486404 4.255864 3.248469 4.060256 2.130979 10 H 3.705780 3.956871 2.844997 3.176354 2.131129 11 H 3.474457 4.103982 1.097719 2.130248 4.389336 12 H 2.130248 1.097719 4.103982 3.474457 3.516993 13 H 2.793381 2.805084 1.098167 2.143156 3.183539 14 H 2.143156 1.098167 2.805084 2.793381 2.682624 15 H 2.156529 3.404411 2.114877 1.105285 4.600111 16 H 1.105285 2.114877 3.404411 2.156529 4.245216 6 7 8 9 10 6 H 0.000000 7 H 1.848472 0.000000 8 C 2.130979 2.131129 0.000000 9 H 2.513652 3.120233 1.098351 0.000000 10 H 3.120234 2.513876 1.098506 1.848472 0.000000 11 H 5.068069 4.792038 3.517044 3.552155 3.145620 12 H 3.551822 3.145884 4.389294 5.067835 4.792206 13 H 3.577339 3.748452 2.682533 2.688639 2.912353 14 H 2.688664 2.912674 3.183435 3.577056 3.748407 15 H 5.436742 4.417083 4.245365 4.859283 3.683006 16 H 4.858962 3.682831 4.600200 5.436821 4.417382 11 12 13 14 15 11 H 0.000000 12 H 5.198618 0.000000 13 H 1.851820 3.865704 0.000000 14 H 3.865703 1.851820 2.214901 0.000000 15 H 2.464877 4.286725 3.115324 3.865993 0.000000 16 H 4.286725 2.464877 3.865993 3.115324 2.366090 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): 4.1433845 2.3925210 1.7147601 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 134.3750502842 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.781251428330E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000959421 0.000048597 -0.000313248 2 6 -0.000315628 -0.000045119 0.000377687 3 6 -0.000315574 0.000045063 0.000377734 4 6 -0.000959364 -0.000048889 -0.000313229 5 6 0.001214137 0.000067261 -0.000086179 6 1 0.000149081 -0.000037442 0.000117380 7 1 0.000056304 -0.000038219 -0.000132256 8 6 0.001213999 -0.000066931 -0.000086272 9 1 0.000149050 0.000037432 0.000117361 10 1 0.000056274 0.000038284 -0.000132272 11 1 -0.000032702 0.000003273 0.000021410 12 1 -0.000032712 -0.000003282 0.000021403 13 1 -0.000007171 -0.000017782 0.000131135 14 1 -0.000007177 0.000017792 0.000131136 15 1 -0.000104547 0.000014960 -0.000115894 16 1 -0.000104550 -0.000015000 -0.000115896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214137 RMS 0.000344864 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 = 0.042581520 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73159 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455111 0.724437 0.219910 2 6 0 -0.708680 1.504058 -0.566787 3 6 0 -0.708313 -1.504298 -0.566663 4 6 0 -1.454937 -0.724795 0.219967 5 6 0 2.061619 0.663582 0.359823 6 1 0 2.563522 1.257312 -0.416084 7 1 0 1.553017 1.256968 1.131889 8 6 0 2.061876 -0.663008 0.359612 9 1 0 2.564010 -1.256296 -0.416485 10 1 0 1.553501 -1.256837 1.131487 11 1 0 -0.761130 -2.599576 -0.515970 12 1 0 -0.761760 2.599327 -0.516180 13 1 0 0.005238 -1.107841 -1.301320 14 1 0 0.004961 1.107714 -1.301417 15 1 0 -2.148747 -1.183176 0.948120 16 1 0 -2.149026 1.182708 0.948032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 C 2.478642 3.008356 0.000000 4 C 1.449232 2.478642 1.335612 0.000000 5 C 3.520039 3.039665 3.637390 3.783295 0.000000 6 H 4.103396 3.284950 4.284164 4.525629 1.098387 7 H 3.188123 2.839335 3.952630 3.715747 1.098576 8 C 3.783348 3.637357 3.039687 3.520127 1.326590 9 H 4.525664 4.283998 3.285141 4.103596 2.130958 10 H 3.715934 3.952737 2.839146 3.188203 2.131117 11 H 3.474506 4.104284 1.097722 2.130205 4.402628 12 H 2.130205 1.097722 4.104284 3.474506 3.533548 13 H 2.793565 2.805571 1.098205 2.143164 3.182144 14 H 2.143163 1.098205 2.805571 2.793564 2.680824 15 H 2.156480 3.404403 2.114838 1.105302 4.635061 16 H 1.105302 2.114838 3.404403 2.156480 4.283108 6 7 8 9 10 6 H 0.000000 7 H 1.848605 0.000000 8 C 2.130958 2.131116 0.000000 9 H 2.513607 3.120266 1.098387 0.000000 10 H 3.120266 2.513805 1.098576 1.848606 0.000000 11 H 5.093022 4.789952 3.533596 3.587597 3.142384 12 H 3.587272 3.142650 4.402586 5.092790 4.790119 13 H 3.594775 3.729403 2.680733 2.711510 2.887536 14 H 2.711536 2.887860 3.182039 3.594492 3.729356 15 H 5.479280 4.437469 4.283254 4.906890 3.707518 16 H 4.906576 3.707349 4.635149 5.479357 4.437763 11 12 13 14 15 11 H 0.000000 12 H 5.198903 0.000000 13 H 1.851856 3.866241 0.000000 14 H 3.866241 1.851856 2.215554 0.000000 15 H 2.464798 4.286634 3.115335 3.866142 0.000000 16 H 4.286634 2.464798 3.866142 3.115334 2.365884 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): 4.1563002 2.3601222 1.6957453 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 134.1986447978 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.779325346318E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=2.74D-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= 42 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 -0.000919799 0.000052161 -0.000311410 2 6 -0.000288296 -0.000050528 0.000392103 3 6 -0.000288250 0.000050480 0.000392131 4 6 -0.000919721 -0.000052440 -0.000311375 5 6 0.001149386 0.000084680 -0.000101732 6 1 0.000137111 -0.000047539 0.000140610 7 1 0.000057358 -0.000048352 -0.000157904 8 6 0.001149248 -0.000084371 -0.000101811 9 1 0.000137077 0.000047511 0.000140594 10 1 0.000057326 0.000048431 -0.000157915 11 1 -0.000029237 0.000003449 0.000022905 12 1 -0.000029249 -0.000003457 0.000022897 13 1 -0.000008711 -0.000017738 0.000132811 14 1 -0.000008720 0.000017753 0.000132824 15 1 -0.000097761 0.000015515 -0.000117358 16 1 -0.000097764 -0.000015557 -0.000117370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149386 RMS 0.000331529 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 = 0.052543880 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98103 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468706 0.724445 0.215759 2 6 0 -0.712438 1.504195 -0.561301 3 6 0 -0.712070 -1.504436 -0.561177 4 6 0 -1.468531 -0.724807 0.215816 5 6 0 2.078059 0.663565 0.358238 6 1 0 2.597391 1.257304 -0.406167 7 1 0 1.552011 1.256922 1.118667 8 6 0 2.078313 -0.662987 0.358025 9 1 0 2.597874 -1.256282 -0.406569 10 1 0 1.552490 -1.256790 1.118262 11 1 0 -0.766185 -2.599703 -0.511567 12 1 0 -0.766818 2.599452 -0.511778 13 1 0 0.011624 -1.108132 -1.285987 14 1 0 0.011348 1.108008 -1.286082 15 1 0 -2.172047 -1.183087 0.934683 16 1 0 -2.172329 1.182612 0.934593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478717 3.008631 0.000000 4 C 1.449252 2.478717 1.335580 0.000000 5 C 3.550148 3.055991 3.651078 3.811320 0.000000 6 H 4.147756 3.322649 4.313209 4.565890 1.098429 7 H 3.197422 2.830400 3.946269 3.723717 1.098659 8 C 3.811372 3.651045 3.056012 3.550233 1.326552 9 H 4.565922 4.313043 3.322833 4.147949 2.130950 10 H 3.723900 3.946374 2.830209 3.197497 2.131108 11 H 3.474549 4.104550 1.097724 2.130167 4.415337 12 H 2.130167 1.097724 4.104550 3.474549 3.549353 13 H 2.793735 2.806009 1.098244 2.143177 3.180022 14 H 2.143177 1.098243 2.806008 2.793734 2.678173 15 H 2.156436 3.404395 2.114804 1.105316 4.669669 16 H 1.105316 2.114804 3.404395 2.156436 4.320577 6 7 8 9 10 6 H 0.000000 7 H 1.848766 0.000000 8 C 2.130950 2.131108 0.000000 9 H 2.513586 3.120315 1.098429 0.000000 10 H 3.120316 2.513713 1.098659 1.848766 0.000000 11 H 5.118716 4.785943 3.549398 3.623907 3.136242 12 H 3.623592 3.136511 4.415296 5.118487 4.786108 13 H 3.613249 3.707915 2.678084 2.735693 2.859508 14 H 2.735720 2.859831 3.179915 3.612967 3.707865 15 H 5.522765 4.456019 4.320717 4.955448 3.729787 16 H 4.955143 3.729626 4.669756 5.522839 4.456309 11 12 13 14 15 11 H 0.000000 12 H 5.199155 0.000000 13 H 1.851890 3.866723 0.000000 14 H 3.866723 1.851890 2.216140 0.000000 15 H 2.464728 4.286551 3.115351 3.866281 0.000000 16 H 4.286551 2.464728 3.866281 3.115350 2.365699 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): 4.1700444 2.3291834 1.6773514 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 134.0317169709 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.777455072734E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.000881277 0.000055123 -0.000308726 2 6 -0.000265166 -0.000055060 0.000404039 3 6 -0.000265130 0.000055019 0.000404047 4 6 -0.000881180 -0.000055389 -0.000308676 5 6 0.001089730 0.000105927 -0.000115552 6 1 0.000122063 -0.000059853 0.000168206 7 1 0.000062452 -0.000060709 -0.000187545 8 6 0.001089601 -0.000105635 -0.000115615 9 1 0.000122027 0.000059806 0.000168196 10 1 0.000062417 0.000060803 -0.000187548 11 1 -0.000026194 0.000003575 0.000024259 12 1 -0.000026207 -0.000003582 0.000024250 13 1 -0.000010333 -0.000017504 0.000133374 14 1 -0.000010343 0.000017522 0.000133402 15 1 -0.000091228 0.000015901 -0.000118043 16 1 -0.000091232 -0.000015945 -0.000118068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089730 RMS 0.000319828 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 = 0.064694971 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23046 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482122 0.724452 0.211571 2 6 0 -0.715942 1.504314 -0.555551 3 6 0 -0.715573 -1.504556 -0.555428 4 6 0 -1.481946 -0.724819 0.211629 5 6 0 2.094075 0.663550 0.356423 6 1 0 2.632524 1.257309 -0.394694 7 1 0 1.548895 1.256865 1.103435 8 6 0 2.094327 -0.662968 0.356210 9 1 0 2.633002 -1.256280 -0.395097 10 1 0 1.549371 -1.256730 1.103029 11 1 0 -0.770853 -2.599813 -0.506843 12 1 0 -0.771489 2.599562 -0.507055 13 1 0 0.018115 -1.108388 -1.270253 14 1 0 0.017842 1.108267 -1.270345 15 1 0 -2.195123 -1.183009 0.920989 16 1 0 -2.195409 1.182526 0.920896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 3.008870 0.000000 4 C 1.449271 2.478782 1.335550 0.000000 5 C 3.579648 3.071608 3.664189 3.838810 0.000000 6 H 4.193066 3.361415 4.343212 4.607094 1.098478 7 H 3.204052 2.818325 3.937650 3.729395 1.098758 8 C 3.838860 3.664155 3.071627 3.579729 1.326518 9 H 4.607125 4.343047 3.361593 4.193253 2.130956 10 H 3.729575 3.937753 2.818132 3.204123 2.131102 11 H 3.474588 4.104783 1.097727 2.130131 4.427480 12 H 2.130131 1.097727 4.104783 3.474588 3.564434 13 H 2.793889 2.806395 1.098282 2.143194 3.177333 14 H 2.143194 1.098282 2.806394 2.793889 2.674863 15 H 2.156398 3.404387 2.114773 1.105329 4.703800 16 H 1.105329 2.114773 3.404387 2.156398 4.357481 6 7 8 9 10 6 H 0.000000 7 H 1.848956 0.000000 8 C 2.130956 2.131102 0.000000 9 H 2.513590 3.120382 1.098478 0.000000 10 H 3.120382 2.513594 1.098758 1.848956 0.000000 11 H 5.145186 4.779978 3.564476 3.661120 3.127139 12 H 3.660815 3.127410 4.427440 5.144960 4.780141 13 H 3.632940 3.684033 2.674777 2.761413 2.828288 14 H 2.761438 2.828610 3.177223 3.632658 3.683978 15 H 5.567077 4.472577 4.357614 5.004822 3.749641 16 H 5.004528 3.749488 4.703887 5.567151 4.472864 11 12 13 14 15 11 H 0.000000 12 H 5.199374 0.000000 13 H 1.851921 3.867148 0.000000 14 H 3.867148 1.851922 2.216655 0.000000 15 H 2.464667 4.286477 3.115371 3.866407 0.000000 16 H 4.286477 2.464667 3.866408 3.115370 2.365534 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): 4.1845635 2.2996581 1.6595800 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 133.8742348772 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.775632813979E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 -0.000843790 0.000057214 -0.000304735 2 6 -0.000246745 -0.000058436 0.000412445 3 6 -0.000246726 0.000058395 0.000412424 4 6 -0.000843674 -0.000057463 -0.000304663 5 6 0.001035578 0.000130984 -0.000127091 6 1 0.000103167 -0.000074388 0.000199777 7 1 0.000072442 -0.000075262 -0.000220596 8 6 0.001035466 -0.000130706 -0.000127133 9 1 0.000103129 0.000074320 0.000199776 10 1 0.000072403 0.000075373 -0.000220587 11 1 -0.000023604 0.000003631 0.000025425 12 1 -0.000023618 -0.000003638 0.000025415 13 1 -0.000011943 -0.000016994 0.000132402 14 1 -0.000011955 0.000017018 0.000132449 15 1 -0.000085063 0.000016045 -0.000117634 16 1 -0.000085065 -0.000016093 -0.000117675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035578 RMS 0.000309850 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079531897 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.47989 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495310 0.724459 0.207376 2 6 0 -0.719250 1.504417 -0.549603 3 6 0 -0.718881 -1.504659 -0.549480 4 6 0 -1.495132 -0.724830 0.207435 5 6 0 2.109681 0.663537 0.354418 6 1 0 2.668847 1.257327 -0.381461 7 1 0 1.543773 1.256791 1.086072 8 6 0 2.109931 -0.662951 0.354205 9 1 0 2.669322 -1.256292 -0.381864 10 1 0 1.544245 -1.256653 1.085667 11 1 0 -0.775181 -2.599907 -0.501845 12 1 0 -0.775820 2.599655 -0.502059 13 1 0 0.024544 -1.108608 -1.254298 14 1 0 0.024275 1.108490 -1.254385 15 1 0 -2.217825 -1.182941 0.907166 16 1 0 -2.218116 1.182450 0.907068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 3.009076 0.000000 4 C 1.449289 2.478838 1.335522 0.000000 5 C 3.608503 3.086614 3.676801 3.865727 0.000000 6 H 4.239208 3.401254 4.374185 4.649136 1.098531 7 H 3.208038 2.803217 3.926861 3.732796 1.098872 8 C 3.865776 3.676767 3.086632 3.608580 1.326488 9 H 4.649165 4.374023 3.401426 4.239387 2.130975 10 H 3.732974 3.926962 2.803026 3.208105 2.131097 11 H 3.474621 4.104983 1.097729 2.130099 4.439108 12 H 2.130099 1.097729 4.104983 3.474621 3.578858 13 H 2.794026 2.806728 1.098319 2.143213 3.174312 14 H 2.143213 1.098319 2.806728 2.794025 2.671170 15 H 2.156365 3.404378 2.114746 1.105339 4.737332 16 H 1.105339 2.114746 3.404378 2.156365 4.393691 6 7 8 9 10 6 H 0.000000 7 H 1.849174 0.000000 8 C 2.130975 2.131097 0.000000 9 H 2.513619 3.120463 1.098531 0.000000 10 H 3.120463 2.513444 1.098873 1.849175 0.000000 11 H 5.172434 4.772122 3.578895 3.699229 3.115167 12 H 3.698936 3.115439 4.439070 5.172213 4.772284 13 H 3.654015 3.657936 2.671091 2.788871 2.794073 14 H 2.788891 2.794389 3.174197 3.653733 3.657876 15 H 5.612043 4.487083 4.393817 5.054818 3.767023 16 H 5.054535 3.766879 4.737421 5.612117 4.487369 11 12 13 14 15 11 H 0.000000 12 H 5.199563 0.000000 13 H 1.851950 3.867514 0.000000 14 H 3.867513 1.851950 2.217098 0.000000 15 H 2.464615 4.286412 3.115392 3.866519 0.000000 16 H 4.286412 2.464615 3.866519 3.115392 2.365391 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): 4.1997616 2.2714502 1.6424110 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 133.7257332546 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.773852279835E-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=1.43D-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 -0.000807231 0.000058142 -0.000298853 2 6 -0.000233775 -0.000060358 0.000415859 3 6 -0.000233779 0.000060314 0.000415798 4 6 -0.000807096 -0.000058371 -0.000298756 5 6 0.000987557 0.000159179 -0.000135546 6 1 0.000079933 -0.000090800 0.000234053 7 1 0.000087913 -0.000091586 -0.000255524 8 6 0.000987479 -0.000158913 -0.000135566 9 1 0.000079891 0.000090713 0.000234065 10 1 0.000087870 0.000091712 -0.000255498 11 1 -0.000021528 0.000003602 0.000026323 12 1 -0.000021541 -0.000003609 0.000026312 13 1 -0.000013473 -0.000016138 0.000129446 14 1 -0.000013489 0.000016166 0.000129515 15 1 -0.000079367 0.000015874 -0.000115785 16 1 -0.000079366 -0.000015926 -0.000115843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987557 RMS 0.000301622 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 = 0.097628783 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72932 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508234 0.724466 0.203206 2 6 0 -0.722449 1.504502 -0.543544 3 6 0 -0.722079 -1.504744 -0.543423 4 6 0 -1.508053 -0.724841 0.203267 5 6 0 2.124928 0.663526 0.352278 6 1 0 2.706212 1.257357 -0.366308 7 1 0 1.536909 1.256700 1.066546 8 6 0 2.125176 -0.662935 0.352066 9 1 0 2.706683 -1.256318 -0.366710 10 1 0 1.537378 -1.256559 1.066142 11 1 0 -0.779240 -2.599987 -0.496638 12 1 0 -0.779884 2.599734 -0.496853 13 1 0 0.030700 -1.108789 -1.238351 14 1 0 0.030436 1.108675 -1.238431 15 1 0 -2.240001 -1.182884 0.893367 16 1 0 -2.240300 1.182385 0.893263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478886 3.009247 0.000000 4 C 1.449308 2.478885 1.335496 0.000000 5 C 3.636729 3.101176 3.689055 3.892084 0.000000 6 H 4.286009 3.442122 4.406104 4.691861 1.098586 7 H 3.209598 2.785407 3.914154 3.734107 1.099000 8 C 3.892134 3.689020 3.101194 3.636802 1.326461 9 H 4.691890 4.405944 3.442289 4.286181 2.131005 10 H 3.734283 3.914251 2.785219 3.209662 2.131089 11 H 3.474651 4.105150 1.097730 2.130072 4.450322 12 H 2.130072 1.097730 4.105150 3.474651 3.592751 13 H 2.794142 2.807006 1.098354 2.143231 3.171276 14 H 2.143231 1.098354 2.807005 2.794141 2.667472 15 H 2.156337 3.404368 2.114721 1.105346 4.770179 16 H 1.105346 2.114721 3.404368 2.156337 4.429119 6 7 8 9 10 6 H 0.000000 7 H 1.849416 0.000000 8 C 2.131005 2.131089 0.000000 9 H 2.513675 3.120553 1.098586 0.000000 10 H 3.120554 2.513259 1.099000 1.849416 0.000000 11 H 5.200429 4.762575 3.592785 3.738180 3.100613 12 H 3.737898 3.100884 4.450286 5.200214 4.762736 13 H 3.676611 3.629980 2.667404 2.818228 2.757282 14 H 2.818241 2.757587 3.171154 3.676328 3.629912 15 H 5.657436 4.499623 4.429236 5.105181 3.782046 16 H 5.104911 3.781912 4.770271 5.657512 4.499909 11 12 13 14 15 11 H 0.000000 12 H 5.199721 0.000000 13 H 1.851975 3.867817 0.000000 14 H 3.867817 1.851975 2.217465 0.000000 15 H 2.464572 4.286356 3.115413 3.866612 0.000000 16 H 4.286357 2.464573 3.866613 3.115412 2.365268 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): 4.2154924 2.2443950 1.6257927 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 133.5851262407 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.772109736209E-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=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 -0.000771451 0.000057647 -0.000290450 2 6 -0.000227118 -0.000060580 0.000412512 3 6 -0.000227150 0.000060527 0.000412406 4 6 -0.000771299 -0.000057856 -0.000290322 5 6 0.000946443 0.000188954 -0.000139915 6 1 0.000052440 -0.000108235 0.000268668 7 1 0.000108854 -0.000108725 -0.000289646 8 6 0.000946411 -0.000188698 -0.000139909 9 1 0.000052393 0.000108131 0.000268699 10 1 0.000108805 0.000108865 -0.000289599 11 1 -0.000020041 0.000003479 0.000026828 12 1 -0.000020055 -0.000003487 0.000026816 13 1 -0.000014904 -0.000014886 0.000124118 14 1 -0.000014922 0.000014920 0.000124210 15 1 -0.000074203 0.000015332 -0.000112168 16 1 -0.000074200 -0.000015388 -0.000112247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946443 RMS 0.000294996 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 = 0.118901948 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.97876 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520879 0.724474 0.199095 2 6 0 -0.725652 1.504570 -0.537483 3 6 0 -0.725283 -1.504813 -0.537364 4 6 0 -1.520696 -0.724853 0.199157 5 6 0 2.139916 0.663515 0.350079 6 1 0 2.744385 1.257398 -0.349155 7 1 0 1.528754 1.256591 1.044945 8 6 0 2.140164 -0.662920 0.349868 9 1 0 2.744854 -1.256356 -0.349555 10 1 0 1.529221 -1.256445 1.044545 11 1 0 -0.783136 -2.600051 -0.491307 12 1 0 -0.783783 2.599798 -0.491524 13 1 0 0.036340 -1.108930 -1.222680 14 1 0 0.036084 1.108820 -1.222750 15 1 0 -2.261518 -1.182837 0.879768 16 1 0 -2.261826 1.182330 0.879655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 3.009383 0.000000 4 C 1.449326 2.478923 1.335471 0.000000 5 C 3.664415 3.115546 3.701158 3.917962 0.000000 6 H 4.333251 3.483923 4.438900 4.735070 1.098639 7 H 3.209186 2.765487 3.899966 3.733714 1.099135 8 C 3.918013 3.701123 3.115566 3.664484 1.326435 9 H 4.735100 4.438743 3.484086 4.333416 2.131042 10 H 3.733891 3.900061 2.765305 3.209247 2.131075 11 H 3.474677 4.105283 1.097732 2.130048 4.461281 12 H 2.130048 1.097732 4.105283 3.474677 3.606314 13 H 2.794234 2.807225 1.098386 2.143245 3.168622 14 H 2.143245 1.098386 2.807225 2.794234 2.664244 15 H 2.156315 3.404356 2.114698 1.105349 4.802313 16 H 1.105350 2.114698 3.404356 2.156315 4.463738 6 7 8 9 10 6 H 0.000000 7 H 1.849669 0.000000 8 C 2.131042 2.131075 0.000000 9 H 2.513754 3.120646 1.098639 0.000000 10 H 3.120646 2.513036 1.099135 1.849670 0.000000 11 H 5.229103 4.751693 3.606345 3.777872 3.084009 12 H 3.777602 3.084277 4.461248 5.228895 4.751853 13 H 3.700819 3.600710 2.664189 2.849584 2.718596 14 H 2.849585 2.718886 3.168492 3.700535 3.600634 15 H 5.702987 4.510460 4.463844 5.155618 3.795033 16 H 5.155362 3.794909 4.802409 5.703068 4.510749 11 12 13 14 15 11 H 0.000000 12 H 5.199848 0.000000 13 H 1.851996 3.868055 0.000000 14 H 3.868055 1.851996 2.217750 0.000000 15 H 2.464540 4.286312 3.115430 3.866685 0.000000 16 H 4.286312 2.464540 3.866685 3.115430 2.365167 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): 4.2315551 2.2182458 1.6096339 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 133.4505585847 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.770405086069E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000736281 0.000055575 -0.000278938 2 6 -0.000227517 -0.000058984 0.000400606 3 6 -0.000227577 0.000058918 0.000400449 4 6 -0.000736117 -0.000055758 -0.000278780 5 6 0.000912953 0.000217763 -0.000139113 6 1 0.000021676 -0.000125274 0.000300140 7 1 0.000134251 -0.000125137 -0.000319214 8 6 0.000912982 -0.000217513 -0.000139077 9 1 0.000021624 0.000125157 0.000300192 10 1 0.000134193 0.000125285 -0.000319144 11 1 -0.000019229 0.000003268 0.000026785 12 1 -0.000019241 -0.000003277 0.000026773 13 1 -0.000016270 -0.000013249 0.000116215 14 1 -0.000016295 0.000013287 0.000116331 15 1 -0.000069581 0.000014394 -0.000106562 16 1 -0.000069572 -0.000014455 -0.000106663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912982 RMS 0.000289543 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 = 0.138417022 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22821 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533257 0.724481 0.195077 2 6 0 -0.729005 1.504620 -0.531545 3 6 0 -0.728638 -1.504863 -0.531428 4 6 0 -1.533072 -0.724864 0.195142 5 6 0 2.154799 0.663505 0.347912 6 1 0 2.783060 1.257448 -0.330044 7 1 0 1.519940 1.256466 1.021519 8 6 0 2.155045 -0.662906 0.347703 9 1 0 2.783528 -1.256403 -0.330439 10 1 0 1.520407 -1.256315 1.021124 11 1 0 -0.787004 -2.600099 -0.485960 12 1 0 -0.787655 2.599845 -0.486178 13 1 0 0.041203 -1.109028 -1.207575 14 1 0 0.040957 1.108921 -1.207632 15 1 0 -2.282268 -1.182801 0.866557 16 1 0 -2.282587 1.182287 0.866432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478951 3.009483 0.000000 4 C 1.449345 2.478950 1.335446 0.000000 5 C 3.691725 3.130055 3.713390 3.943513 0.000000 6 H 4.380685 3.526514 4.472465 4.778533 1.098684 7 H 3.207496 2.744329 3.884930 3.732217 1.099270 8 C 3.943566 3.713354 3.130078 3.691791 1.326411 9 H 4.778567 4.472313 3.526675 4.380845 2.131081 10 H 3.732395 3.885023 2.744157 3.207557 2.131051 11 H 3.474699 4.105382 1.097732 2.130029 4.472209 12 H 2.130029 1.097732 4.105382 3.474699 3.619828 13 H 2.794299 2.807381 1.098414 2.143253 3.166812 14 H 2.143253 1.098414 2.807382 2.794299 2.662037 15 H 2.156300 3.404342 2.114676 1.105350 4.833777 16 H 1.105350 2.114676 3.404342 2.156300 4.497598 6 7 8 9 10 6 H 0.000000 7 H 1.849918 0.000000 8 C 2.131081 2.131051 0.000000 9 H 2.513851 3.120730 1.098683 0.000000 10 H 3.120730 2.512782 1.099271 1.849919 0.000000 11 H 5.258359 4.739997 3.619857 3.818167 3.066138 12 H 3.817907 3.066400 4.472180 5.258160 4.740157 13 H 3.726668 3.570866 2.662000 2.882956 2.678962 14 H 2.882942 2.679231 3.166672 3.726382 3.570780 15 H 5.748410 4.520047 4.497694 5.205814 3.806525 16 H 5.205572 3.806411 4.833880 5.748498 4.520340 11 12 13 14 15 11 H 0.000000 12 H 5.199944 0.000000 13 H 1.852011 3.868224 0.000000 14 H 3.868224 1.852012 2.217949 0.000000 15 H 2.464518 4.286278 3.115442 3.866733 0.000000 16 H 4.286278 2.464518 3.866733 3.115442 2.365088 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): 4.2476966 2.1926768 1.5938040 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 133.3193720129 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.768742438086E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000701581 0.000051903 -0.000263923 2 6 -0.000235175 -0.000055633 0.000378800 3 6 -0.000235262 0.000055553 0.000378594 4 6 -0.000701409 -0.000052064 -0.000263738 5 6 0.000887394 0.000242276 -0.000132238 6 1 -0.000010231 -0.000140019 0.000324295 7 1 0.000161817 -0.000138845 -0.000339989 8 6 0.000887485 -0.000242032 -0.000132176 9 1 -0.000010292 0.000139898 0.000324372 10 1 0.000161747 0.000138995 -0.000339895 11 1 -0.000019146 0.000002987 0.000026031 12 1 -0.000019158 -0.000002995 0.000026019 13 1 -0.000017640 -0.000011307 0.000105849 14 1 -0.000017665 0.000011347 0.000105983 15 1 -0.000065447 0.000013085 -0.000098932 16 1 -0.000065436 -0.000013149 -0.000099051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887485 RMS 0.000284516 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158286083 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.47765 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545403 0.724489 0.191185 2 6 0 -0.732670 1.504651 -0.525866 3 6 0 -0.732304 -1.504894 -0.525753 4 6 0 -1.545215 -0.724876 0.191253 5 6 0 2.169768 0.663495 0.345880 6 1 0 2.821877 1.257502 -0.309161 7 1 0 1.511230 1.256331 0.996683 8 6 0 2.170014 -0.662892 0.345674 9 1 0 2.822344 -1.256454 -0.309551 10 1 0 1.511698 -1.256175 0.996295 11 1 0 -0.791011 -2.600130 -0.480727 12 1 0 -0.791665 2.599876 -0.480946 13 1 0 0.045028 -1.109079 -1.193322 14 1 0 0.044794 1.108976 -1.193365 15 1 0 -2.302179 -1.182777 0.853919 16 1 0 -2.302510 1.182255 0.853782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 3.009545 0.000000 4 C 1.449364 2.478967 1.335422 0.000000 5 C 3.718891 3.145096 3.726080 3.968951 0.000000 6 H 4.428045 3.569712 4.506656 4.822004 1.098713 7 H 3.205416 2.723032 3.869834 3.730382 1.099396 8 C 3.969008 3.726044 3.145124 3.718953 1.326387 9 H 4.822042 4.506509 3.569872 4.428200 2.131115 10 H 3.730563 3.869925 2.722872 3.205477 2.131016 11 H 3.474718 4.105444 1.097732 2.130014 4.483384 12 H 2.130014 1.097732 4.105444 3.474718 3.633635 13 H 2.794334 2.807472 1.098437 2.143253 3.166335 14 H 2.143253 1.098437 2.807472 2.794334 2.661436 15 H 2.156290 3.404326 2.114655 1.105349 4.864682 16 H 1.105349 2.114655 3.404326 2.156290 4.530822 6 7 8 9 10 6 H 0.000000 7 H 1.850142 0.000000 8 C 2.131115 2.131016 0.000000 9 H 2.513957 3.120795 1.098713 0.000000 10 H 3.120795 2.512506 1.099396 1.850143 0.000000 11 H 5.288074 4.728144 3.633662 3.858899 3.047995 12 H 3.858648 3.048250 4.483359 5.287885 4.728303 13 H 3.754109 3.541332 2.661421 2.918262 2.639542 14 H 2.918230 2.639784 3.166184 3.753821 3.541236 15 H 5.793416 4.528986 4.530906 5.255457 3.817239 16 H 5.255230 3.817135 4.864794 5.793512 4.529286 11 12 13 14 15 11 H 0.000000 12 H 5.200006 0.000000 13 H 1.852022 3.868318 0.000000 14 H 3.868318 1.852023 2.218055 0.000000 15 H 2.464508 4.286255 3.115447 3.866754 0.000000 16 H 4.286255 2.464508 3.866754 3.115448 2.365032 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): 4.2636219 2.1673119 1.5781454 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 133.1882796845 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.767129487842E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000667299 0.000046780 -0.000245386 2 6 -0.000249275 -0.000050774 0.000346883 3 6 -0.000249378 0.000050679 0.000346636 4 6 -0.000667122 -0.000046919 -0.000245177 5 6 0.000869148 0.000259013 -0.000118974 6 1 -0.000040095 -0.000150415 0.000337216 7 1 0.000188052 -0.000147837 -0.000348352 8 6 0.000869298 -0.000258774 -0.000118888 9 1 -0.000040166 0.000150297 0.000337315 10 1 0.000187971 0.000147983 -0.000348240 11 1 -0.000019776 0.000002661 0.000024462 12 1 -0.000019787 -0.000002670 0.000024449 13 1 -0.000019043 -0.000009204 0.000093510 14 1 -0.000019070 0.000009245 0.000093659 15 1 -0.000061736 0.000011477 -0.000089489 16 1 -0.000061722 -0.000011542 -0.000089625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869298 RMS 0.000278978 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175530992 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72709 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557363 0.724496 0.187453 2 6 0 -0.736806 1.504661 -0.520582 3 6 0 -0.736442 -1.504904 -0.520474 4 6 0 -1.557171 -0.724887 0.187524 5 6 0 2.185025 0.663485 0.344087 6 1 0 2.860452 1.257555 -0.286843 7 1 0 1.503416 1.256195 0.970991 8 6 0 2.185273 -0.662878 0.343885 9 1 0 2.860921 -1.256504 -0.287225 10 1 0 1.503886 -1.256033 0.970610 11 1 0 -0.795335 -2.600143 -0.475753 12 1 0 -0.795993 2.599888 -0.475974 13 1 0 0.047592 -1.109082 -1.180184 14 1 0 0.047370 1.108981 -1.180209 15 1 0 -2.321209 -1.182765 0.842032 16 1 0 -2.321554 1.182236 0.841879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 3.009565 0.000000 4 C 1.449383 2.478971 1.335397 0.000000 5 C 3.746162 3.161065 3.739565 3.994511 0.000000 6 H 4.475064 3.613303 4.541300 4.865233 1.098723 7 H 3.203905 2.702799 3.855528 3.729035 1.099502 8 C 3.994571 3.739529 3.161098 3.746222 1.326363 9 H 4.865276 4.541159 3.613464 4.475214 2.131138 10 H 3.729219 3.855618 2.702654 3.203967 2.130969 11 H 3.474731 4.105466 1.097732 2.130003 4.495102 12 H 2.130003 1.097732 4.105465 3.474730 3.648099 13 H 2.794337 2.807491 1.098454 2.143244 3.167651 14 H 2.143244 1.098454 2.807491 2.794337 2.662990 15 H 2.156288 3.404307 2.114636 1.105345 4.895174 16 H 1.105345 2.114636 3.404307 2.156288 4.563568 6 7 8 9 10 6 H 0.000000 7 H 1.850322 0.000000 8 C 2.131137 2.130969 0.000000 9 H 2.514059 3.120831 1.098723 0.000000 10 H 3.120830 2.512228 1.099502 1.850323 0.000000 11 H 5.318110 4.716849 3.648126 3.899886 3.030679 12 H 3.899644 3.030924 4.495082 5.317933 4.717009 13 H 3.783016 3.513049 2.662999 2.955322 2.601596 14 H 2.955268 2.601807 3.167487 3.782725 3.512941 15 H 5.837733 4.537941 4.563640 5.304256 3.827956 16 H 5.304043 3.827863 4.895297 5.837840 4.538250 11 12 13 14 15 11 H 0.000000 12 H 5.200031 0.000000 13 H 1.852029 3.868334 0.000000 14 H 3.868334 1.852029 2.218063 0.000000 15 H 2.464510 4.286244 3.115446 3.866746 0.000000 16 H 4.286244 2.464510 3.866746 3.115446 2.365000 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): 4.2790157 2.1417854 1.5625017 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 133.0538202628 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.765575344581E-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=1.97D-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 -0.000633486 0.000040527 -0.000223824 2 6 -0.000267630 -0.000044823 0.000306398 3 6 -0.000267743 0.000044716 0.000306124 4 6 -0.000633305 -0.000040646 -0.000223596 5 6 0.000856233 0.000265414 -0.000100016 6 1 -0.000064362 -0.000154850 0.000336646 7 1 0.000209012 -0.000150740 -0.000342755 8 6 0.000856421 -0.000265182 -0.000099915 9 1 -0.000064442 0.000154738 0.000336760 10 1 0.000208923 0.000150880 -0.000342635 11 1 -0.000020985 0.000002321 0.000022089 12 1 -0.000020995 -0.000002329 0.000022077 13 1 -0.000020421 -0.000007125 0.000080062 14 1 -0.000020450 0.000007164 0.000080216 15 1 -0.000058393 0.000009680 -0.000078743 16 1 -0.000058376 -0.000009746 -0.000078887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856421 RMS 0.000272097 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 = 0.188381163 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97652 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569175 0.724504 0.183912 2 6 0 -0.741542 1.504648 -0.515814 3 6 0 -0.741180 -1.504892 -0.515710 4 6 0 -1.568979 -0.724899 0.183988 5 6 0 2.200736 0.663474 0.342624 6 1 0 2.898429 1.257598 -0.263522 7 1 0 1.497172 1.256068 0.945046 8 6 0 2.200984 -0.662864 0.342426 9 1 0 2.898899 -1.256546 -0.263897 10 1 0 1.497644 -1.255900 0.944674 11 1 0 -0.800134 -2.600134 -0.471186 12 1 0 -0.800796 2.599879 -0.471408 13 1 0 0.048739 -1.109034 -1.168360 14 1 0 0.048531 1.108936 -1.168366 15 1 0 -2.339337 -1.182765 0.831044 16 1 0 -2.339696 1.182229 0.830874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 3.009540 0.000000 4 C 1.449402 2.478962 1.335372 0.000000 5 C 3.773744 3.178284 3.754120 4.020385 0.000000 6 H 4.521490 3.657058 4.576211 4.907982 1.098714 7 H 3.203805 2.684725 3.842776 3.728903 1.099583 8 C 4.020449 3.754084 3.178324 3.773801 1.326338 9 H 4.908032 4.576076 3.657221 4.521635 2.131145 10 H 3.729093 3.842864 2.684595 3.203869 2.130915 11 H 3.474737 4.105443 1.097731 2.129996 4.507621 12 H 2.129996 1.097731 4.105443 3.474737 3.663537 13 H 2.794306 2.807436 1.098466 2.143225 3.171111 14 H 2.143226 1.098466 2.807437 2.794306 2.667116 15 H 2.156294 3.404286 2.114620 1.105339 4.925384 16 H 1.105339 2.114620 3.404286 2.156294 4.595979 6 7 8 9 10 6 H 0.000000 7 H 1.850449 0.000000 8 C 2.131144 2.130915 0.000000 9 H 2.514145 3.120835 1.098714 0.000000 10 H 3.120835 2.511968 1.099583 1.850449 0.000000 11 H 5.348326 4.706764 3.663563 3.940944 3.015196 12 H 3.940710 3.015432 4.507605 5.348161 4.706925 13 H 3.813189 3.486854 2.667152 2.993865 2.566283 14 H 2.993786 2.566460 3.170933 3.812895 3.486734 15 H 5.881125 4.547494 4.596037 5.351958 3.839359 16 H 5.351760 3.839277 4.925518 5.881244 4.547813 11 12 13 14 15 11 H 0.000000 12 H 5.200014 0.000000 13 H 1.852031 3.868267 0.000000 14 H 3.868268 1.852031 2.217970 0.000000 15 H 2.464525 4.286244 3.115439 3.866710 0.000000 16 H 4.286244 2.464525 3.866710 3.115439 2.364994 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): 4.2935828 2.1158256 1.5467571 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 132.9130698688 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.764087526062E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000600235 0.000033632 -0.000200314 2 6 -0.000286944 -0.000038316 0.000260750 3 6 -0.000287050 0.000038204 0.000260472 4 6 -0.000600058 -0.000033740 -0.000200080 5 6 0.000845352 0.000261124 -0.000077292 6 1 -0.000080499 -0.000152923 0.000323324 7 1 0.000221813 -0.000147541 -0.000324825 8 6 0.000845553 -0.000260900 -0.000077187 9 1 -0.000080586 0.000152822 0.000323444 10 1 0.000221719 0.000147674 -0.000324710 11 1 -0.000022507 0.000001988 0.000019107 12 1 -0.000022517 -0.000001995 0.000019096 13 1 -0.000021654 -0.000005243 0.000066554 14 1 -0.000021680 0.000005279 0.000066704 15 1 -0.000055361 0.000007836 -0.000067450 16 1 -0.000055345 -0.000007898 -0.000067593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845553 RMS 0.000263502 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 = 0.195565930 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.22592 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580854 0.724511 0.180592 2 6 0 -0.746944 1.504612 -0.511644 3 6 0 -0.746584 -1.504856 -0.511545 4 6 0 -1.580654 -0.724910 0.180672 5 6 0 2.216982 0.663463 0.341547 6 1 0 2.935536 1.257630 -0.239628 7 1 0 1.492905 1.255957 0.919361 8 6 0 2.217232 -0.662849 0.341354 9 1 0 2.936009 -1.256576 -0.239995 10 1 0 1.493378 -1.255783 0.918997 11 1 0 -0.805510 -2.600104 -0.467143 12 1 0 -0.806176 2.599848 -0.467367 13 1 0 0.048420 -1.108937 -1.157965 14 1 0 0.048225 1.108841 -1.157951 15 1 0 -2.356557 -1.182778 0.821057 16 1 0 -2.356931 1.182235 0.820869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 3.009468 0.000000 4 C 1.449421 2.478939 1.335348 0.000000 5 C 3.801736 3.196924 3.769894 4.046666 0.000000 6 H 4.567120 3.700764 4.611213 4.950060 1.098690 7 H 3.205653 2.669555 3.832088 3.730451 1.099639 8 C 4.046735 3.769858 3.196970 3.801790 1.326312 9 H 4.950116 4.611084 3.700928 4.567261 2.131136 10 H 3.730644 3.832173 2.669441 3.205717 2.130859 11 H 3.474736 4.105375 1.097730 2.129992 4.521097 12 H 2.129992 1.097730 4.105375 3.474736 3.680138 13 H 2.794244 2.807307 1.098472 2.143200 3.176886 14 H 2.143200 1.098473 2.807308 2.794245 2.674016 15 H 2.156307 3.404263 2.114610 1.105333 4.955381 16 H 1.105333 2.114610 3.404263 2.156307 4.628127 6 7 8 9 10 6 H 0.000000 7 H 1.850526 0.000000 8 C 2.131136 2.130859 0.000000 9 H 2.514206 3.120814 1.098690 0.000000 10 H 3.120814 2.511740 1.099640 1.850526 0.000000 11 H 5.378597 4.698331 3.680162 3.981912 3.002244 12 H 3.981687 3.002471 4.521086 5.378444 4.698494 13 H 3.844402 3.463314 2.674078 3.033585 2.534411 14 H 3.033483 2.534555 3.176694 3.844104 3.463181 15 H 5.923419 4.558009 4.628173 5.398382 3.851872 16 H 5.398199 3.851801 4.955526 5.923550 4.558337 11 12 13 14 15 11 H 0.000000 12 H 5.199953 0.000000 13 H 1.852028 3.868119 0.000000 14 H 3.868120 1.852029 2.217778 0.000000 15 H 2.464553 4.286254 3.115428 3.866648 0.000000 16 H 4.286254 2.464553 3.866648 3.115428 2.365013 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): 4.3071005 2.0893249 1.5308671 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 132.7643522755 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.762669698683E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 -0.000567559 0.000026732 -0.000176316 2 6 -0.000303804 -0.000031849 0.000214382 3 6 -0.000303894 0.000031736 0.000214119 4 6 -0.000567389 -0.000026835 -0.000176086 5 6 0.000832793 0.000248719 -0.000053586 6 1 -0.000088535 -0.000145991 0.000301303 7 1 0.000226258 -0.000139914 -0.000299265 8 6 0.000832969 -0.000248504 -0.000053495 9 1 -0.000088625 0.000145897 0.000301416 10 1 0.000226166 0.000140043 -0.000299164 11 1 -0.000024002 0.000001677 0.000015864 12 1 -0.000024014 -0.000001684 0.000015852 13 1 -0.000022637 -0.000003673 0.000053938 14 1 -0.000022659 0.000003703 0.000054075 15 1 -0.000052541 0.000006091 -0.000056451 16 1 -0.000052527 -0.000006148 -0.000056585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832969 RMS 0.000253469 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 = 0.197082542 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47532 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592393 0.724518 0.177514 2 6 0 -0.753004 1.504552 -0.508101 3 6 0 -0.752646 -1.504798 -0.508007 4 6 0 -1.592189 -0.724920 0.177598 5 6 0 2.233752 0.663453 0.340871 6 1 0 2.971643 1.257649 -0.215457 7 1 0 1.490687 1.255866 0.894221 8 6 0 2.234002 -0.662834 0.340682 9 1 0 2.972115 -1.256594 -0.215816 10 1 0 1.491160 -1.255684 0.893864 11 1 0 -0.811487 -2.600052 -0.463688 12 1 0 -0.812157 2.599795 -0.463914 13 1 0 0.046687 -1.108796 -1.149016 14 1 0 0.046506 1.108701 -1.148984 15 1 0 -2.372880 -1.182803 0.812115 16 1 0 -2.373269 1.182255 0.811908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 C 2.478903 3.009350 0.000000 4 C 1.449439 2.478903 1.335325 0.000000 5 C 3.830117 3.216973 3.786882 4.073336 0.000000 6 H 4.611840 3.744275 4.646184 4.991356 1.098660 7 H 3.209577 2.657537 3.823617 3.733790 1.099680 8 C 4.073409 3.786845 3.217023 3.830168 1.326287 9 H 4.991417 4.646060 3.744440 4.611976 2.131117 10 H 3.733987 3.823700 2.657436 3.209640 2.130805 11 H 3.474726 4.105261 1.097729 2.129991 4.535555 12 H 2.129991 1.097729 4.105261 3.474726 3.697927 13 H 2.794155 2.807110 1.098473 2.143170 3.184946 14 H 2.143170 1.098474 2.807111 2.794156 2.683647 15 H 2.156329 3.404239 2.114606 1.105327 4.985157 16 H 1.105327 2.114606 3.404239 2.156329 4.660008 6 7 8 9 10 6 H 0.000000 7 H 1.850572 0.000000 8 C 2.131117 2.130805 0.000000 9 H 2.514243 3.120780 1.098660 0.000000 10 H 3.120780 2.511550 1.099680 1.850573 0.000000 11 H 5.408840 4.691698 3.697949 4.022682 2.992066 12 H 4.022465 2.992285 4.535549 5.408697 4.691860 13 H 3.876462 3.442612 2.683734 3.074221 2.506280 14 H 3.074099 2.506393 3.184741 3.876160 3.442466 15 H 5.964531 4.569573 4.660040 5.443442 3.865592 16 H 5.443275 3.865534 4.985313 5.964674 4.569910 11 12 13 14 15 11 H 0.000000 12 H 5.199847 0.000000 13 H 1.852021 3.867897 0.000000 14 H 3.867898 1.852022 2.217497 0.000000 15 H 2.464592 4.286275 3.115416 3.866565 0.000000 16 H 4.286275 2.464592 3.866565 3.115416 2.365058 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): 4.3194599 2.0623499 1.5148621 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 132.6075384727 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.761321512516E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535338 0.000020439 -0.000153200 2 6 -0.000315906 -0.000025921 0.000171208 3 6 -0.000315971 0.000025812 0.000170979 4 6 -0.000535176 -0.000020543 -0.000152985 5 6 0.000815779 0.000232935 -0.000031623 6 1 -0.000091337 -0.000136794 0.000276434 7 1 0.000225095 -0.000130655 -0.000272040 8 6 0.000815910 -0.000232726 -0.000031552 9 1 -0.000091423 0.000136700 0.000276531 10 1 0.000225013 0.000130787 -0.000271960 11 1 -0.000025184 0.000001399 0.000012728 12 1 -0.000025196 -0.000001406 0.000012716 13 1 -0.000023343 -0.000002440 0.000042793 14 1 -0.000023358 0.000002465 0.000042917 15 1 -0.000049785 0.000004561 -0.000046411 16 1 -0.000049778 -0.000004612 -0.000046534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815910 RMS 0.000242726 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 = 0.194790625 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72471 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603766 0.724525 0.174687 2 6 0 -0.759658 1.504472 -0.505169 3 6 0 -0.759302 -1.504719 -0.505079 4 6 0 -1.603559 -0.724931 0.174775 5 6 0 2.250962 0.663443 0.340572 6 1 0 3.006757 1.257658 -0.191101 7 1 0 1.490315 1.255791 0.869635 8 6 0 2.251211 -0.662819 0.340386 9 1 0 3.007229 -1.256601 -0.191454 10 1 0 1.490787 -1.255601 0.869284 11 1 0 -0.818020 -2.599981 -0.460819 12 1 0 -0.818695 2.599723 -0.461047 13 1 0 0.043665 -1.108618 -1.141462 14 1 0 0.043496 1.108525 -1.141411 15 1 0 -2.388329 -1.182840 0.804210 16 1 0 -2.388732 1.182285 0.803986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478856 3.009191 0.000000 4 C 1.449455 2.478856 1.335305 0.000000 5 C 3.858779 3.238278 3.804962 4.100292 0.000000 6 H 4.655637 3.787538 4.681080 5.031852 1.098633 7 H 3.215360 2.648454 3.817202 3.738736 1.099712 8 C 4.100369 3.804924 3.238332 3.858825 1.326262 9 H 5.031918 4.680960 3.787701 4.655767 2.131094 10 H 3.738934 3.817281 2.648365 3.215421 2.130758 11 H 3.474709 4.105108 1.097728 2.129992 4.550913 12 H 2.129992 1.097728 4.105108 3.474709 3.716795 13 H 2.794045 2.806856 1.098469 2.143138 3.195118 14 H 2.143139 1.098470 2.806857 2.794046 2.695788 15 H 2.156357 3.404216 2.114609 1.105320 5.014652 16 H 1.105320 2.114609 3.404216 2.156357 4.691557 6 7 8 9 10 6 H 0.000000 7 H 1.850611 0.000000 8 C 2.131094 2.130759 0.000000 9 H 2.514259 3.120745 1.098633 0.000000 10 H 3.120745 2.511392 1.099713 1.850611 0.000000 11 H 5.439030 4.686736 3.716813 4.063220 2.984480 12 H 4.063015 2.984694 4.550912 5.438898 4.686898 13 H 3.909266 3.424578 2.695898 3.115626 2.481706 14 H 3.115485 2.481790 3.194900 3.908958 3.424418 15 H 6.004467 4.582039 4.691576 5.487152 3.880344 16 H 5.487001 3.880300 5.014819 6.004621 4.582382 11 12 13 14 15 11 H 0.000000 12 H 5.199704 0.000000 13 H 1.852009 3.867612 0.000000 14 H 3.867613 1.852010 2.217143 0.000000 15 H 2.464642 4.286305 3.115404 3.866467 0.000000 16 H 4.286305 2.464641 3.866466 3.115404 2.365125 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): 4.3306620 2.0350855 1.4988210 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 132.4437409823 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.760040143438E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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 -0.000503424 0.000015114 -0.000131785 2 6 -0.000322572 -0.000020785 0.000133380 3 6 -0.000322618 0.000020680 0.000133183 4 6 -0.000503265 -0.000015218 -0.000131579 5 6 0.000793329 0.000218527 -0.000013100 6 1 -0.000093030 -0.000128201 0.000253787 7 1 0.000222374 -0.000122438 -0.000247943 8 6 0.000793403 -0.000218324 -0.000013057 9 1 -0.000093111 0.000128103 0.000253863 10 1 0.000222302 0.000122574 -0.000247882 11 1 -0.000025914 0.000001156 0.000009950 12 1 -0.000025927 -0.000001163 0.000009936 13 1 -0.000023795 -0.000001504 0.000033263 14 1 -0.000023806 0.000001523 0.000033373 15 1 -0.000046973 0.000003297 -0.000037639 16 1 -0.000046972 -0.000003342 -0.000037750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793403 RMS 0.000232020 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 = 0.191825663 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97413 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614944 0.724531 0.172117 2 6 0 -0.766821 1.504377 -0.502806 3 6 0 -0.766465 -1.504624 -0.502720 4 6 0 -1.614733 -0.724940 0.172209 5 6 0 2.268497 0.663433 0.340604 6 1 0 3.040983 1.257660 -0.166459 7 1 0 1.491444 1.255727 0.845397 8 6 0 2.268745 -0.662805 0.340420 9 1 0 3.041453 -1.256603 -0.166808 10 1 0 1.491913 -1.255529 0.845049 11 1 0 -0.825028 -2.599895 -0.458495 12 1 0 -0.825708 2.599636 -0.458726 13 1 0 0.039495 -1.108415 -1.135224 14 1 0 0.039338 1.108322 -1.135155 15 1 0 -2.402928 -1.182885 0.797313 16 1 0 -2.403345 1.182325 0.797071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 3.009001 0.000000 4 C 1.449471 2.478801 1.335288 0.000000 5 C 3.887574 3.260626 3.823959 4.127397 0.000000 6 H 4.698566 3.830583 4.715925 5.071596 1.098615 7 H 3.222595 2.641824 3.812494 3.744937 1.099745 8 C 4.127477 3.823920 3.260682 3.887615 1.326239 9 H 5.071666 4.715809 3.830743 4.698687 2.131072 10 H 3.745135 3.812567 2.641742 3.222652 2.130719 11 H 3.474686 4.104924 1.097726 2.129994 4.567030 12 H 2.129994 1.097726 4.104924 3.474686 3.736564 13 H 2.793922 2.806560 1.098461 2.143106 3.207174 14 H 2.143106 1.098461 2.806561 2.793922 2.710155 15 H 2.156392 3.404194 2.114618 1.105315 5.043777 16 H 1.105315 2.114619 3.404193 2.156392 4.722682 6 7 8 9 10 6 H 0.000000 7 H 1.850656 0.000000 8 C 2.131072 2.130719 0.000000 9 H 2.514263 3.120719 1.098615 0.000000 10 H 3.120719 2.511256 1.099745 1.850657 0.000000 11 H 5.469192 4.683161 3.736578 4.103558 2.979054 12 H 4.103367 2.979264 4.567033 5.469070 4.683320 13 H 3.942810 3.408838 2.710285 3.157775 2.460211 14 H 3.157617 2.460269 3.206941 3.942494 3.408662 15 H 6.043284 4.595136 4.722686 5.529579 3.895810 16 H 5.529447 3.895780 5.043953 6.043448 4.595484 11 12 13 14 15 11 H 0.000000 12 H 5.199531 0.000000 13 H 1.851992 3.867282 0.000000 14 H 3.867282 1.851993 2.216737 0.000000 15 H 2.464698 4.286341 3.115393 3.866359 0.000000 16 H 4.286341 2.464698 3.866358 3.115394 2.365211 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): 4.3407732 2.0077544 1.4828375 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 132.2746701392 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.758821996440E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000471752 0.000010808 -0.000112229 2 6 -0.000324417 -0.000016450 0.000101145 3 6 -0.000324448 0.000016347 0.000100980 4 6 -0.000471596 -0.000010913 -0.000112030 5 6 0.000766005 0.000208540 0.000001569 6 1 -0.000096993 -0.000122107 0.000236037 7 1 0.000221454 -0.000116890 -0.000229280 8 6 0.000766022 -0.000208340 0.000001581 9 1 -0.000097064 0.000122000 0.000236094 10 1 0.000221392 0.000117037 -0.000229238 11 1 -0.000026195 0.000000945 0.000007606 12 1 -0.000026210 -0.000000952 0.000007591 13 1 -0.000024051 -0.000000793 0.000025180 14 1 -0.000024056 0.000000809 0.000025277 15 1 -0.000044044 0.000002289 -0.000030091 16 1 -0.000044049 -0.000002328 -0.000030191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766022 RMS 0.000221853 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 = 0.191309866 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22355 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625893 0.724536 0.169808 2 6 0 -0.774408 1.504271 -0.500970 3 6 0 -0.774054 -1.504520 -0.500887 4 6 0 -1.625677 -0.724949 0.169904 5 6 0 2.286246 0.663425 0.340921 6 1 0 3.074451 1.257660 -0.141318 7 1 0 1.493713 1.255670 0.821190 8 6 0 2.286491 -0.662792 0.340738 9 1 0 3.074917 -1.256602 -0.141664 10 1 0 1.494178 -1.255462 0.820844 11 1 0 -0.832428 -2.599799 -0.456663 12 1 0 -0.833113 2.599538 -0.456897 13 1 0 0.034296 -1.108197 -1.130240 14 1 0 0.034150 1.108105 -1.130154 15 1 0 -2.416687 -1.182938 0.791402 16 1 0 -2.417119 1.182372 0.791142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 3.008790 0.000000 4 C 1.449485 2.478740 1.335273 0.000000 5 C 3.916355 3.283809 3.843704 4.154512 0.000000 6 H 4.740701 3.873484 4.750780 5.110656 1.098607 7 H 3.230842 2.637097 3.809107 3.752015 1.099782 8 C 4.154593 3.843662 3.283866 3.916390 1.326217 9 H 5.110727 4.750665 3.873639 4.740814 2.131055 10 H 3.752210 3.809173 2.637020 3.230892 2.130686 11 H 3.474659 4.104719 1.097725 2.129998 4.583764 12 H 2.129998 1.097725 4.104719 3.474659 3.757053 13 H 2.793790 2.806238 1.098447 2.143074 3.220906 14 H 2.143075 1.098448 2.806239 2.793791 2.726488 15 H 2.156430 3.404173 2.114632 1.105309 5.072431 16 H 1.105309 2.114632 3.404173 2.156430 4.753277 6 7 8 9 10 6 H 0.000000 7 H 1.850718 0.000000 8 C 2.131055 2.130687 0.000000 9 H 2.514263 3.120706 1.098607 0.000000 10 H 3.120706 2.511132 1.099782 1.850719 0.000000 11 H 5.499376 4.680649 3.757060 4.143759 2.975291 12 H 4.143583 2.975501 4.583771 5.499262 4.680805 13 H 3.977158 3.394974 2.726637 3.200731 2.441244 14 H 3.200561 2.441279 3.220658 3.976834 3.394779 15 H 6.081042 4.608570 4.753266 5.570794 3.911647 16 H 5.570681 3.911634 5.072617 6.081215 4.608921 11 12 13 14 15 11 H 0.000000 12 H 5.199338 0.000000 13 H 1.851970 3.866923 0.000000 14 H 3.866924 1.851971 2.216302 0.000000 15 H 2.464759 4.286383 3.115383 3.866246 0.000000 16 H 4.286383 2.464759 3.866246 3.115384 2.365310 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): 4.3498702 1.9805607 1.4669974 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 132.1020668269 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.757663582164E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=2.97D-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 -0.000440355 0.000007382 -0.000094247 2 6 -0.000322607 -0.000012785 0.000073598 3 6 -0.000322627 0.000012683 0.000073459 4 6 -0.000440201 -0.000007488 -0.000094053 5 6 0.000735109 0.000204066 0.000012867 6 1 -0.000105032 -0.000119223 0.000223613 7 1 0.000224201 -0.000114543 -0.000216219 8 6 0.000735071 -0.000203868 0.000012847 9 1 -0.000105094 0.000119103 0.000223652 10 1 0.000224149 0.000114702 -0.000216193 11 1 -0.000026123 0.000000764 0.000005640 12 1 -0.000026139 -0.000000770 0.000005624 13 1 -0.000024176 -0.000000247 0.000018256 14 1 -0.000024175 0.000000258 0.000018342 15 1 -0.000040994 0.000001492 -0.000023547 16 1 -0.000041005 -0.000001526 -0.000023638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735109 RMS 0.000212505 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 = 0.195037592 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47298 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636576 0.724541 0.167771 2 6 0 -0.782357 1.504159 -0.499632 3 6 0 -0.782003 -1.504409 -0.499552 4 6 0 -1.636357 -0.724958 0.167872 5 6 0 2.304111 0.663417 0.341485 6 1 0 3.107264 1.257661 -0.115421 7 1 0 1.496826 1.255614 0.796684 8 6 0 2.304353 -0.662779 0.341302 9 1 0 3.107724 -1.256603 -0.115767 10 1 0 1.497284 -1.255396 0.796338 11 1 0 -0.840151 -2.599698 -0.455281 12 1 0 -0.840841 2.599435 -0.455521 13 1 0 0.028148 -1.107974 -1.126483 14 1 0 0.028014 1.107881 -1.126380 15 1 0 -2.429594 -1.182994 0.786479 16 1 0 -2.430040 1.182424 0.786201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 3.008568 0.000000 4 C 1.449499 2.478676 1.335260 0.000000 5 C 3.944988 3.307659 3.864054 4.181508 0.000000 6 H 4.782095 3.916316 4.785706 5.149074 1.098610 7 H 3.239719 2.633796 3.806707 3.759641 1.099824 8 C 4.181590 3.864010 3.307715 3.945015 1.326196 9 H 5.149146 4.785591 3.916462 4.782196 2.131044 10 H 3.759831 3.806763 2.633722 3.239759 2.130658 11 H 3.474630 4.104503 1.097724 2.130004 4.600993 12 H 2.130003 1.097724 4.104503 3.474630 3.778109 13 H 2.793656 2.805904 1.098430 2.143043 3.236165 14 H 2.143043 1.098431 2.805905 2.793656 2.744593 15 H 2.156472 3.404154 2.114649 1.105305 5.100512 16 H 1.105305 2.114649 3.404154 2.156471 4.783234 6 7 8 9 10 6 H 0.000000 7 H 1.850797 0.000000 8 C 2.131044 2.130659 0.000000 9 H 2.514264 3.120704 1.098610 0.000000 10 H 3.120704 2.511011 1.099825 1.850798 0.000000 11 H 5.529629 4.678922 3.778109 4.183884 2.972759 12 H 4.183726 2.972972 4.601002 5.529524 4.679071 13 H 4.012409 3.382623 2.744759 3.244599 2.424322 14 H 3.244419 2.424337 3.235900 4.012074 3.382407 15 H 6.117762 4.622087 4.783207 5.610825 3.927558 16 H 5.610733 3.927562 5.100705 6.117943 4.622439 11 12 13 14 15 11 H 0.000000 12 H 5.199133 0.000000 13 H 1.851943 3.866551 0.000000 14 H 3.866552 1.851944 2.215855 0.000000 15 H 2.464822 4.286429 3.115373 3.866132 0.000000 16 H 4.286429 2.464822 3.866132 3.115374 2.365418 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): 4.3580054 1.9536686 1.4513723 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 131.9274112515 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.756561676444E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=5.78D-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 -0.000409304 0.000004655 -0.000077466 2 6 -0.000318317 -0.000009680 0.000049543 3 6 -0.000318333 0.000009580 0.000049423 4 6 -0.000409149 -0.000004762 -0.000077272 5 6 0.000701969 0.000204901 0.000021592 6 1 -0.000117661 -0.000119463 0.000215664 7 1 0.000231239 -0.000115236 -0.000207768 8 6 0.000701882 -0.000204704 0.000021540 9 1 -0.000117715 0.000119327 0.000215688 10 1 0.000231194 0.000115410 -0.000207754 11 1 -0.000025805 0.000000609 0.000003953 12 1 -0.000025823 -0.000000616 0.000003935 13 1 -0.000024264 0.000000168 0.000012233 14 1 -0.000024256 -0.000000161 0.000012312 15 1 -0.000037819 0.000000865 -0.000017768 16 1 -0.000037837 -0.000000895 -0.000017854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701969 RMS 0.000204142 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 = 0.203904406 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.72242 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646957 0.724546 0.166021 2 6 0 -0.790622 1.504044 -0.498782 3 6 0 -0.790268 -1.504297 -0.498705 4 6 0 -1.646733 -0.724966 0.166127 5 6 0 2.322011 0.663410 0.342269 6 1 0 3.139475 1.257664 -0.088521 7 1 0 1.500568 1.255557 0.771584 8 6 0 2.322250 -0.662767 0.342085 9 1 0 3.139928 -1.256608 -0.088868 10 1 0 1.501018 -1.255327 0.771236 11 1 0 -0.848147 -2.599595 -0.454330 12 1 0 -0.848844 2.599330 -0.454575 13 1 0 0.021096 -1.107751 -1.123959 14 1 0 0.020974 1.107657 -1.123838 15 1 0 -2.441617 -1.183054 0.782572 16 1 0 -2.442078 1.182479 0.782275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 3.008341 0.000000 4 C 1.449511 2.478612 1.335250 0.000000 5 C 3.973350 3.332043 3.884903 4.208271 0.000000 6 H 4.822752 3.959126 4.820743 5.186854 1.098620 7 H 3.248937 2.631563 3.805044 3.767566 1.099872 8 C 4.208353 3.884854 3.332097 3.973368 1.326177 9 H 5.186926 4.820627 3.959262 4.822840 2.131041 10 H 3.767749 3.805087 2.631488 3.248966 2.130633 11 H 3.474599 4.104283 1.097723 2.130010 4.618622 12 H 2.130010 1.097723 4.104282 3.474599 3.799614 13 H 2.793522 2.805567 1.098410 2.143013 3.252852 14 H 2.143013 1.098410 2.805568 2.793522 2.764343 15 H 2.156514 3.404137 2.114668 1.105300 5.127908 16 H 1.105300 2.114668 3.404137 2.156514 4.812440 6 7 8 9 10 6 H 0.000000 7 H 1.850893 0.000000 8 C 2.131041 2.130633 0.000000 9 H 2.514272 3.120713 1.098620 0.000000 10 H 3.120713 2.510885 1.099873 1.850893 0.000000 11 H 5.559981 4.677769 3.799604 4.223969 2.971135 12 H 4.223831 2.971351 4.618634 5.559883 4.677911 13 H 4.048655 3.371520 2.764526 3.289480 2.409089 14 H 3.289290 2.409087 3.252568 4.048306 3.371281 15 H 6.153413 4.635490 4.812395 5.649642 3.943313 16 H 5.649573 3.943338 5.128110 6.153602 4.635842 11 12 13 14 15 11 H 0.000000 12 H 5.198925 0.000000 13 H 1.851913 3.866177 0.000000 14 H 3.866177 1.851914 2.215408 0.000000 15 H 2.464886 4.286477 3.115363 3.866020 0.000000 16 H 4.286477 2.464886 3.866020 3.115364 2.365533 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): 4.3651949 1.9272033 1.4360204 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 131.7518618503 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.755513242582E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378640 0.000002506 -0.000061583 2 6 -0.000312468 -0.000007092 0.000027984 3 6 -0.000312485 0.000006991 0.000027877 4 6 -0.000378481 -0.000002610 -0.000061385 5 6 0.000667597 0.000210340 0.000028471 6 1 -0.000134711 -0.000122413 0.000210923 7 1 0.000242512 -0.000118540 -0.000202596 8 6 0.000667465 -0.000210143 0.000028389 9 1 -0.000134755 0.000122257 0.000210934 10 1 0.000242477 0.000118733 -0.000202594 11 1 -0.000025329 0.000000481 0.000002452 12 1 -0.000025347 -0.000000487 0.000002433 13 1 -0.000024410 0.000000464 0.000006952 14 1 -0.000024394 -0.000000461 0.000007024 15 1 -0.000034503 0.000000384 -0.000012599 16 1 -0.000034527 -0.000000410 -0.000012680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667597 RMS 0.000196887 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 = 0.217874600 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.97186 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656993 0.724549 0.164581 2 6 0 -0.799170 1.503930 -0.498423 3 6 0 -0.798817 -1.504185 -0.498348 4 6 0 -1.656765 -0.724973 0.164692 5 6 0 2.339876 0.663404 0.343256 6 1 0 3.171082 1.257673 -0.060407 7 1 0 1.504806 1.255496 0.745649 8 6 0 2.340109 -0.662755 0.343071 9 1 0 3.171525 -1.256619 -0.060757 10 1 0 1.505246 -1.255253 0.745297 11 1 0 -0.856382 -2.599492 -0.453807 12 1 0 -0.857086 2.599225 -0.454057 13 1 0 0.013162 -1.107534 -1.122696 14 1 0 0.013053 1.107438 -1.122556 15 1 0 -2.452705 -1.183115 0.779725 16 1 0 -2.453183 1.182535 0.779407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 3.008115 0.000000 4 C 1.449522 2.478548 1.335241 0.000000 5 C 4.001328 3.356861 3.906166 4.234692 0.000000 6 H 4.862628 4.001925 4.855899 5.223951 1.098637 7 H 3.258299 2.630159 3.803952 3.775619 1.099925 8 C 4.234773 3.906112 3.356911 4.001337 1.326159 9 H 5.224021 4.855780 4.002048 4.862701 2.131045 10 H 3.775792 3.803979 2.630081 3.258314 2.130608 11 H 3.474569 4.104063 1.097722 2.130017 4.636579 12 H 2.130017 1.097722 4.104063 3.474569 3.821476 13 H 2.793390 2.805235 1.098386 2.142983 3.270907 14 H 2.142984 1.098387 2.805235 2.793390 2.785656 15 H 2.156558 3.404123 2.114688 1.105297 5.154510 16 H 1.105297 2.114688 3.404123 2.156558 4.840779 6 7 8 9 10 6 H 0.000000 7 H 1.851002 0.000000 8 C 2.131045 2.130608 0.000000 9 H 2.514292 3.120731 1.098637 0.000000 10 H 3.120732 2.510749 1.099926 1.851003 0.000000 11 H 5.590434 4.677054 3.821455 4.264016 2.970204 12 H 4.263902 2.970426 4.636592 5.590342 4.677185 13 H 4.085966 3.361491 2.785854 3.335445 2.395314 14 H 3.335248 2.395295 3.270602 4.085600 3.361223 15 H 6.187912 4.648642 4.840714 5.687159 3.958758 16 H 5.687116 3.958805 5.154720 6.188108 4.648993 11 12 13 14 15 11 H 0.000000 12 H 5.198717 0.000000 13 H 1.851879 3.865808 0.000000 14 H 3.865808 1.851880 2.214972 0.000000 15 H 2.464949 4.286527 3.115352 3.865911 0.000000 16 H 4.286527 2.464949 3.865911 3.115353 2.365650 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): 4.3714224 1.9012620 1.4209908 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 131.5763126414 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.754515396740E-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=1.44D-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 -0.000348377 0.000000904 -0.000046481 2 6 -0.000305648 -0.000005052 0.000008337 3 6 -0.000305670 0.000004950 0.000008235 4 6 -0.000348209 -0.000001008 -0.000046270 5 6 0.000632620 0.000219572 0.000034013 6 1 -0.000155763 -0.000127599 0.000208139 7 1 0.000257689 -0.000123994 -0.000199434 8 6 0.000632443 -0.000219376 0.000033901 9 1 -0.000155797 0.000127422 0.000208138 10 1 0.000257665 0.000124208 -0.000199440 11 1 -0.000024748 0.000000384 0.000001074 12 1 -0.000024768 -0.000000389 0.000001051 13 1 -0.000024719 0.000000636 0.000002347 14 1 -0.000024690 -0.000000639 0.000002418 15 1 -0.000030995 0.000000047 -0.000007973 16 1 -0.000031032 -0.000000067 -0.000008054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632620 RMS 0.000190840 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 = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236676049 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22129 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666643 0.724553 0.163470 2 6 0 -0.807977 1.503818 -0.498564 3 6 0 -0.807625 -1.504076 -0.498492 4 6 0 -1.666410 -0.724980 0.163588 5 6 0 2.357642 0.663399 0.344436 6 1 0 3.202029 1.257688 -0.030905 7 1 0 1.509468 1.255429 0.718688 8 6 0 2.357870 -0.662744 0.344248 9 1 0 3.202460 -1.256638 -0.031261 10 1 0 1.509897 -1.255170 0.718330 11 1 0 -0.864832 -2.599390 -0.453718 12 1 0 -0.865543 2.599121 -0.453977 13 1 0 0.004355 -1.107324 -1.122730 14 1 0 0.004261 1.107226 -1.122569 15 1 0 -2.462802 -1.183176 0.777990 16 1 0 -2.463299 1.182592 0.777648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007894 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 C 4.028816 3.382025 3.927772 4.260668 0.000000 6 H 4.901631 4.044679 4.891145 5.260275 1.098658 7 H 3.267688 2.629439 3.803330 3.783696 1.099983 8 C 4.260748 3.927710 3.382071 4.028813 1.326143 9 H 5.260342 4.891021 4.044788 4.901685 2.131057 10 H 3.783858 3.803338 2.629357 3.267685 2.130581 11 H 3.474539 4.103847 1.097721 2.130026 4.654802 12 H 2.130026 1.097721 4.103847 3.474539 3.843619 13 H 2.793263 2.804912 1.098361 2.142955 3.290288 14 H 2.142955 1.098362 2.804912 2.793263 2.808467 15 H 2.156602 3.404111 2.114709 1.105294 5.180202 16 H 1.105294 2.114709 3.404111 2.156602 4.868132 6 7 8 9 10 6 H 0.000000 7 H 1.851123 0.000000 8 C 2.131057 2.130581 0.000000 9 H 2.514326 3.120756 1.098658 0.000000 10 H 3.120757 2.510599 1.099984 1.851124 0.000000 11 H 5.620959 4.676694 3.843586 4.303988 2.969842 12 H 4.303902 2.970073 4.654817 5.620873 4.676813 13 H 4.124376 3.352430 2.808684 3.382524 2.382859 14 H 3.382319 2.382822 3.289957 4.123988 3.352128 15 H 6.221128 4.661463 4.868044 5.723240 3.973799 16 H 5.723227 3.973872 5.180421 6.221334 4.661811 11 12 13 14 15 11 H 0.000000 12 H 5.198512 0.000000 13 H 1.851843 3.865449 0.000000 14 H 3.865448 1.851844 2.214551 0.000000 15 H 2.465011 4.286578 3.115342 3.865807 0.000000 16 H 4.286578 2.465011 3.865808 3.115342 2.365768 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): 4.3766506 1.8759233 1.4063273 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 131.4014779086 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.753565479937E-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=1.44D-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=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318499 -0.000000125 -0.000032195 2 6 -0.000298153 -0.000003651 -0.000009609 3 6 -0.000298177 0.000003550 -0.000009701 4 6 -0.000318323 0.000000019 -0.000031976 5 6 0.000597331 0.000231876 0.000038491 6 1 -0.000180362 -0.000134600 0.000206214 7 1 0.000276355 -0.000131185 -0.000197171 8 6 0.000597109 -0.000231679 0.000038354 9 1 -0.000180381 0.000134396 0.000206205 10 1 0.000276344 0.000131426 -0.000197187 11 1 -0.000024094 0.000000322 -0.000000221 12 1 -0.000024115 -0.000000326 -0.000000241 13 1 -0.000025263 0.000000672 -0.000001553 14 1 -0.000025225 -0.000000679 -0.000001494 15 1 -0.000027252 -0.000000139 -0.000003921 16 1 -0.000027295 0.000000124 -0.000003994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597331 RMS 0.000186068 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 = 0.259905742 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47072 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675867 0.724556 0.162709 2 6 0 -0.817020 1.503709 -0.499214 3 6 0 -0.816670 -1.503969 -0.499145 4 6 0 -1.675628 -0.724986 0.162833 5 6 0 2.375249 0.663395 0.345800 6 1 0 3.232213 1.257711 0.000108 7 1 0 1.514539 1.255353 0.690563 8 6 0 2.375469 -0.662734 0.345608 9 1 0 3.232631 -1.256666 -0.000255 10 1 0 1.514954 -1.255077 0.690198 11 1 0 -0.873475 -2.599292 -0.454079 12 1 0 -0.874194 2.599020 -0.454345 13 1 0 -0.005311 -1.107124 -1.124084 14 1 0 -0.005389 1.107023 -1.123902 15 1 0 -2.471854 -1.183237 0.777405 16 1 0 -2.472370 1.182650 0.777039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 C 2.478426 3.007678 0.000000 4 C 1.449542 2.478426 1.335230 0.000000 5 C 4.055712 3.407457 3.949651 4.286103 0.000000 6 H 4.939630 4.087313 4.926418 5.295703 1.098683 7 H 3.277051 2.629338 3.803130 3.791755 1.100045 8 C 4.286181 3.949581 3.407497 4.055696 1.326128 9 H 5.295767 4.926287 4.087406 4.939664 2.131077 10 H 3.791903 3.803117 2.629249 3.277029 2.130552 11 H 3.474511 4.103637 1.097720 2.130035 4.673237 12 H 2.130035 1.097720 4.103637 3.474510 3.865975 13 H 2.793142 2.804600 1.098334 2.142928 3.310945 14 H 2.142929 1.098335 2.804599 2.793142 2.832714 15 H 2.156646 3.404102 2.114730 1.105292 5.204877 16 H 1.105292 2.114731 3.404102 2.156646 4.894385 6 7 8 9 10 6 H 0.000000 7 H 1.851254 0.000000 8 C 2.131077 2.130552 0.000000 9 H 2.514378 3.120787 1.098682 0.000000 10 H 3.120787 2.510430 1.100045 1.851254 0.000000 11 H 5.651499 4.676655 3.865928 4.343813 2.969996 12 H 4.343757 2.970236 4.673251 5.651418 4.676759 13 H 4.163870 3.344276 2.832947 3.430688 2.371647 14 H 3.430477 2.371596 3.310587 4.163458 3.343937 15 H 6.252904 4.673927 4.894274 5.757717 3.988409 16 H 5.757737 3.988510 5.205106 6.253118 4.674271 11 12 13 14 15 11 H 0.000000 12 H 5.198312 0.000000 13 H 1.851805 3.865102 0.000000 14 H 3.865101 1.851806 2.214147 0.000000 15 H 2.465071 4.286630 3.115331 3.865710 0.000000 16 H 4.286630 2.465072 3.865710 3.115332 2.365887 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): 4.3808356 1.8512542 1.3920695 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 131.2279593351 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.752661219762E-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 -0.000288987 -0.000000507 -0.000018905 2 6 -0.000290058 -0.000002984 -0.000025775 3 6 -0.000290090 0.000002886 -0.000025864 4 6 -0.000288805 0.000000398 -0.000018683 5 6 0.000561791 0.000246602 0.000042034 6 1 -0.000208023 -0.000143039 0.000204171 7 1 0.000298027 -0.000139745 -0.000194856 8 6 0.000561534 -0.000246406 0.000041871 9 1 -0.000208032 0.000142812 0.000204156 10 1 0.000298026 0.000140007 -0.000194875 11 1 -0.000023367 0.000000301 -0.000001426 12 1 -0.000023390 -0.000000305 -0.000001449 13 1 -0.000026102 0.000000561 -0.000004706 14 1 -0.000026049 -0.000000573 -0.000004653 15 1 -0.000023209 -0.000000158 -0.000000487 16 1 -0.000023267 0.000000149 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561791 RMS 0.000182592 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 = 0.289406388 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.72015 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684627 0.724559 0.162310 2 6 0 -0.826277 1.503603 -0.500378 3 6 0 -0.825928 -1.503867 -0.500312 4 6 0 -1.684382 -0.724992 0.162442 5 6 0 2.392639 0.663391 0.347338 6 1 0 3.261500 1.257744 0.032715 7 1 0 1.520040 1.255267 0.661176 8 6 0 2.392851 -0.662724 0.347141 9 1 0 3.261903 -1.256705 0.032343 10 1 0 1.520439 -1.254972 0.660801 11 1 0 -0.882294 -2.599197 -0.454897 12 1 0 -0.883021 2.598922 -0.455172 13 1 0 -0.015817 -1.106933 -1.126763 14 1 0 -0.015877 1.106828 -1.126558 15 1 0 -2.479816 -1.183298 0.777996 16 1 0 -2.480354 1.182707 0.777603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 C 2.478369 3.007469 0.000000 4 C 1.449551 2.478368 1.335227 0.000000 5 C 4.081921 3.433074 3.971736 4.310904 0.000000 6 H 4.976470 4.129717 4.961621 5.330086 1.098709 7 H 3.286398 2.629845 3.803346 3.799801 1.100110 8 C 4.310979 3.971655 3.433109 4.081889 1.326115 9 H 5.330146 4.961482 4.129790 4.976482 2.131105 10 H 3.799932 3.803307 2.629747 3.286353 2.130518 11 H 3.474483 4.103434 1.097720 2.130046 4.691828 12 H 2.130046 1.097719 4.103434 3.474483 3.888477 13 H 2.793027 2.804300 1.098307 2.142904 3.332819 14 H 2.142904 1.098307 2.804299 2.793026 2.858314 15 H 2.156690 3.404096 2.114753 1.105291 5.228436 16 H 1.105291 2.114753 3.404096 2.156690 4.919439 6 7 8 9 10 6 H 0.000000 7 H 1.851392 0.000000 8 C 2.131106 2.130518 0.000000 9 H 2.514449 3.120821 1.098709 0.000000 10 H 3.120821 2.510239 1.100110 1.851393 0.000000 11 H 5.681970 4.676935 3.888414 4.383383 2.970665 12 H 4.383361 2.970916 4.691842 5.681894 4.677020 13 H 4.204390 3.337001 2.858566 3.479857 2.361649 14 H 3.479640 2.361583 3.332428 4.203949 3.336618 15 H 6.283060 4.686053 4.919301 5.790399 4.002613 16 H 5.790456 4.002746 5.228675 6.283284 4.686392 11 12 13 14 15 11 H 0.000000 12 H 5.198119 0.000000 13 H 1.851766 3.864768 0.000000 14 H 3.864767 1.851767 2.213761 0.000000 15 H 2.465131 4.286683 3.115322 3.865618 0.000000 16 H 4.286683 2.465131 3.865618 3.115322 2.366006 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): 4.3839346 1.8273120 1.3782528 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 131.0562774720 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.751800947752E-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=4.33D-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 -0.000259847 -0.000000195 -0.000006865 2 6 -0.000281258 -0.000003130 -0.000039893 3 6 -0.000281293 0.000003038 -0.000039978 4 6 -0.000259655 0.000000081 -0.000006637 5 6 0.000525902 0.000263185 0.000044635 6 1 -0.000238268 -0.000152598 0.000201158 7 1 0.000322195 -0.000149342 -0.000191646 8 6 0.000525604 -0.000262991 0.000044450 9 1 -0.000238262 0.000152344 0.000201139 10 1 0.000322209 0.000149632 -0.000191668 11 1 -0.000022563 0.000000324 -0.000002535 12 1 -0.000022586 -0.000000325 -0.000002556 13 1 -0.000027225 0.000000295 -0.000007028 14 1 -0.000027156 -0.000000315 -0.000006988 15 1 -0.000018862 -0.000000001 0.000002235 16 1 -0.000018935 0.000000001 0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525902 RMS 0.000180380 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 = 0.338672047 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.96957 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692895 0.724561 0.162280 2 6 0 -0.835720 1.503500 -0.502049 3 6 0 -0.835373 -1.503767 -0.501985 4 6 0 -1.692644 -0.724998 0.162419 5 6 0 2.409760 0.663388 0.349036 6 1 0 3.289728 1.257786 0.066953 7 1 0 1.526030 1.255171 0.630471 8 6 0 2.409963 -0.662715 0.348834 9 1 0 3.290113 -1.256756 0.066570 10 1 0 1.526412 -1.254853 0.630085 11 1 0 -0.891266 -2.599105 -0.456177 12 1 0 -0.892002 2.598826 -0.456462 13 1 0 -0.027128 -1.106750 -1.130741 14 1 0 -0.027169 1.106641 -1.130512 15 1 0 -2.486661 -1.183359 0.779760 16 1 0 -2.487222 1.182765 0.779338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478314 3.007267 0.000000 4 C 1.449559 2.478313 1.335226 0.000000 5 C 4.107359 3.458797 3.993956 4.334992 0.000000 6 H 5.011980 4.171745 4.996631 5.363261 1.098737 7 H 3.295790 2.630995 3.804000 3.807887 1.100177 8 C 4.335064 3.993864 3.458824 4.107312 1.326103 9 H 5.363315 4.996482 4.171798 5.011967 2.131142 10 H 3.807999 3.803933 2.630887 3.295721 2.130479 11 H 3.474457 4.103237 1.097719 2.130057 4.710520 12 H 2.130057 1.097719 4.103237 3.474457 3.911058 13 H 2.792917 2.804011 1.098279 2.142881 3.355824 14 H 2.142881 1.098279 2.804010 2.792916 2.885161 15 H 2.156734 3.404093 2.114777 1.105290 5.250803 16 H 1.105290 2.114777 3.404093 2.156734 4.943212 6 7 8 9 10 6 H 0.000000 7 H 1.851537 0.000000 8 C 2.131142 2.130479 0.000000 9 H 2.514542 3.120857 1.098736 0.000000 10 H 3.120858 2.510024 1.100178 1.851538 0.000000 11 H 5.712265 4.677560 3.910979 4.422566 2.971892 12 H 4.422580 2.972156 4.710533 5.712194 4.677622 13 H 4.245825 3.330591 2.885432 3.529892 2.352855 14 H 3.529670 2.352774 3.355398 4.245351 3.330160 15 H 6.311414 4.697915 4.943045 5.821094 4.016499 16 H 5.821192 4.016665 5.251052 6.311648 4.698246 11 12 13 14 15 11 H 0.000000 12 H 5.197931 0.000000 13 H 1.851727 3.864448 0.000000 14 H 3.864446 1.851728 2.213391 0.000000 15 H 2.465190 4.286736 3.115314 3.865532 0.000000 16 H 4.286737 2.465190 3.865533 3.115315 2.366123 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): 4.3859182 1.8041435 1.3649066 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 130.8868788021 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.750983839120E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=5.78D-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 -0.000231118 0.000000825 0.000003653 2 6 -0.000271510 -0.000004102 -0.000051602 3 6 -0.000271554 0.000004019 -0.000051687 4 6 -0.000230913 -0.000000946 0.000003886 5 6 0.000489474 0.000281055 0.000046239 6 1 -0.000270523 -0.000162950 0.000196380 7 1 0.000348234 -0.000159650 -0.000186773 8 6 0.000489144 -0.000280864 0.000046029 9 1 -0.000270504 0.000162672 0.000196359 10 1 0.000348259 0.000159961 -0.000186795 11 1 -0.000021664 0.000000386 -0.000003523 12 1 -0.000021691 -0.000000387 -0.000003546 13 1 -0.000028565 -0.000000112 -0.000008473 14 1 -0.000028477 0.000000085 -0.000008442 15 1 -0.000014251 0.000000328 0.000004172 16 1 -0.000014340 -0.000000320 0.000004121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489474 RMS 0.000179330 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 = 0.000000522 at pt 21 Maximum DWI gradient std dev = 0.374509412 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 13.21898 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700654 0.724563 0.162614 2 6 0 -0.845322 1.503400 -0.504206 3 6 0 -0.844976 -1.503671 -0.504145 4 6 0 -1.700395 -0.725003 0.162761 5 6 0 2.426565 0.663387 0.350882 6 1 0 3.316719 1.257837 0.102813 7 1 0 1.532597 1.255063 0.598429 8 6 0 2.426758 -0.662706 0.350673 9 1 0 3.317084 -1.256819 0.102417 10 1 0 1.532959 -1.254720 0.598030 11 1 0 -0.900371 -2.599015 -0.457912 12 1 0 -0.901116 2.598733 -0.458208 13 1 0 -0.039192 -1.106575 -1.135955 14 1 0 -0.039211 1.106462 -1.135699 15 1 0 -2.492384 -1.183419 0.782662 16 1 0 -2.492973 1.182822 0.782209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 2.478261 3.007071 0.000000 4 C 1.449566 2.478261 1.335226 0.000000 5 C 4.131964 3.484543 4.016241 4.358305 0.000000 6 H 5.045987 4.213236 5.031305 5.395061 1.098764 7 H 3.305340 2.632864 3.805146 3.816111 1.100246 8 C 4.358372 4.016135 3.484563 4.131898 1.326093 9 H 5.395109 5.031146 4.213265 5.045946 2.131185 10 H 3.816202 3.805045 2.632744 3.305243 2.130434 11 H 3.474432 4.103046 1.097718 2.130069 4.729262 12 H 2.130069 1.097718 4.103046 3.474432 3.933657 13 H 2.792813 2.803733 1.098252 2.142862 3.379853 14 H 2.142862 1.098252 2.803732 2.792812 2.913123 15 H 2.156778 3.404092 2.114802 1.105291 5.271925 16 H 1.105291 2.114802 3.404092 2.156778 4.965653 6 7 8 9 10 6 H 0.000000 7 H 1.851685 0.000000 8 C 2.131186 2.130434 0.000000 9 H 2.514656 3.120894 1.098764 0.000000 10 H 3.120894 2.509783 1.100247 1.851686 0.000000 11 H 5.742261 4.678580 3.933559 4.461209 2.973758 12 H 4.461265 2.974036 4.729273 5.742195 4.678617 13 H 4.288022 3.325048 2.913416 3.580605 2.345274 14 H 3.580376 2.345178 3.379387 4.287510 3.324562 15 H 6.337792 4.709629 4.965452 5.849619 4.030206 16 H 5.849763 4.030410 5.272186 6.338038 4.709953 11 12 13 14 15 11 H 0.000000 12 H 5.197749 0.000000 13 H 1.851688 3.864138 0.000000 14 H 3.864136 1.851689 2.213037 0.000000 15 H 2.465247 4.286790 3.115309 3.865452 0.000000 16 H 4.286790 2.465248 3.865453 3.115309 2.366241 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): 4.3867738 1.7817824 1.3520524 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 130.7201175400 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.750210140140E-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=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202926 0.000002503 0.000012345 2 6 -0.000260470 -0.000005835 -0.000060512 3 6 -0.000260521 0.000005763 -0.000060597 4 6 -0.000202702 -0.000002633 0.000012589 5 6 0.000452278 0.000299664 0.000046758 6 1 -0.000304150 -0.000173792 0.000189133 7 1 0.000375446 -0.000170341 -0.000179561 8 6 0.000451903 -0.000299477 0.000046522 9 1 -0.000304113 0.000173486 0.000189112 10 1 0.000375488 0.000170678 -0.000179582 11 1 -0.000020646 0.000000485 -0.000004350 12 1 -0.000020677 -0.000000483 -0.000004373 13 1 -0.000029992 -0.000000638 -0.000009019 14 1 -0.000029880 0.000000602 -0.000009001 15 1 -0.000009463 0.000000812 0.000005288 16 1 -0.000009575 -0.000000794 0.000005248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452278 RMS 0.000179282 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 = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413247850 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.46839 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707898 0.724565 0.163297 2 6 0 -0.855051 1.503303 -0.506819 3 6 0 -0.854708 -1.503578 -0.506760 4 6 0 -1.707631 -0.725008 0.163454 5 6 0 2.443021 0.663386 0.352854 6 1 0 3.342295 1.257897 0.140245 7 1 0 1.539851 1.254944 0.565070 8 6 0 2.443201 -0.662698 0.352637 9 1 0 3.342638 -1.256895 0.139834 10 1 0 1.540190 -1.254572 0.564655 11 1 0 -0.909587 -2.598928 -0.460083 12 1 0 -0.910344 2.598643 -0.460392 13 1 0 -0.051945 -1.106407 -1.142312 14 1 0 -0.051938 1.106288 -1.142025 15 1 0 -2.497008 -1.183478 0.786639 16 1 0 -2.497628 1.182879 0.786150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 C 2.478211 3.006881 0.000000 4 C 1.449573 2.478210 1.335228 0.000000 5 C 4.155695 3.510239 4.038525 4.380801 0.000000 6 H 5.078329 4.254014 5.065491 5.425330 1.098791 7 H 3.315207 2.635562 3.806860 3.824610 1.100314 8 C 4.380864 4.038403 3.510249 4.155608 1.326084 9 H 5.425370 5.065318 4.254016 5.078255 2.131236 10 H 3.824676 3.806719 2.635427 3.315078 2.130381 11 H 3.474408 4.102860 1.097717 2.130082 4.748004 12 H 2.130082 1.097717 4.102860 3.474407 3.956216 13 H 2.792714 2.803465 1.098225 2.142844 3.404782 14 H 2.142844 1.098226 2.803463 2.792712 2.942047 15 H 2.156822 3.404093 2.114827 1.105292 5.291782 16 H 1.105292 2.114828 3.404093 2.156821 4.986745 6 7 8 9 10 6 H 0.000000 7 H 1.851834 0.000000 8 C 2.131236 2.130381 0.000000 9 H 2.514792 3.120930 1.098791 0.000000 10 H 3.120930 2.509516 1.100315 1.851836 0.000000 11 H 5.771829 4.680066 3.956095 4.499153 2.976372 12 H 4.499256 2.976668 4.748013 5.771767 4.680075 13 H 4.330792 3.320384 2.942364 3.631768 2.338928 14 H 3.631531 2.338817 3.404269 4.330236 3.319833 15 H 6.362044 4.721359 4.986506 5.875816 4.043922 16 H 5.876012 4.044169 5.292058 6.362305 4.721673 11 12 13 14 15 11 H 0.000000 12 H 5.197571 0.000000 13 H 1.851649 3.863840 0.000000 14 H 3.863837 1.851650 2.212696 0.000000 15 H 2.465304 4.286844 3.115305 3.865378 0.000000 16 H 4.286844 2.465304 3.865379 3.115305 2.366357 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): 4.3865080 1.7602464 1.3397016 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 130.5562308152 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.749481344374E-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=3.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175440 0.000004725 0.000018976 2 6 -0.000247732 -0.000008180 -0.000066272 3 6 -0.000247784 0.000008127 -0.000066354 4 6 -0.000175199 -0.000004871 0.000019224 5 6 0.000414071 0.000318478 0.000046111 6 1 -0.000338431 -0.000184817 0.000178806 7 1 0.000403059 -0.000181107 -0.000169437 8 6 0.000413647 -0.000318297 0.000045851 9 1 -0.000338372 0.000184483 0.000178787 10 1 0.000403123 0.000181472 -0.000169455 11 1 -0.000019486 0.000000608 -0.000004981 12 1 -0.000019518 -0.000000605 -0.000005002 13 1 -0.000031316 -0.000001244 -0.000008691 14 1 -0.000031179 0.000001198 -0.000008694 15 1 -0.000004654 0.000001418 0.000005577 16 1 -0.000004790 -0.000001387 0.000005554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414071 RMS 0.000180034 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 = 0.454714128 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71780 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714635 0.724566 0.164305 2 6 0 -0.864881 1.503208 -0.509844 3 6 0 -0.864540 -1.503488 -0.509788 4 6 0 -1.714358 -0.725013 0.164473 5 6 0 2.459105 0.663386 0.354934 6 1 0 3.366284 1.257966 0.179159 7 1 0 1.547926 1.254815 0.530445 8 6 0 2.459272 -0.662691 0.354707 9 1 0 3.366601 -1.256982 0.178730 10 1 0 1.548239 -1.254409 0.530013 11 1 0 -0.918898 -2.598844 -0.462664 12 1 0 -0.919667 2.598555 -0.462986 13 1 0 -0.065308 -1.106246 -1.149686 14 1 0 -0.065271 1.106121 -1.149367 15 1 0 -2.500582 -1.183537 0.791597 16 1 0 -2.501235 1.182935 0.791069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 C 2.478162 3.006696 0.000000 4 C 1.449579 2.478162 1.335231 0.000000 5 C 4.178538 3.535820 4.060751 4.402467 0.000000 6 H 5.108862 4.293905 5.099034 5.453929 1.098816 7 H 3.325586 2.639230 3.809241 3.833556 1.100382 8 C 4.402526 4.060611 3.535819 4.178428 1.326077 9 H 5.453961 5.098845 4.293877 5.108751 2.131293 10 H 3.833593 3.809056 2.639078 3.325421 2.130321 11 H 3.474384 4.102679 1.097716 2.130094 4.766708 12 H 2.130094 1.097716 4.102680 3.474384 3.978689 13 H 2.792620 2.803206 1.098200 2.142830 3.430471 14 H 2.142829 1.098200 2.803204 2.792618 2.971769 15 H 2.156865 3.404095 2.114853 1.105294 5.310394 16 H 1.105294 2.114853 3.404096 2.156865 5.006507 6 7 8 9 10 6 H 0.000000 7 H 1.851982 0.000000 8 C 2.131293 2.130321 0.000000 9 H 2.514948 3.120963 1.098815 0.000000 10 H 3.120964 2.509225 1.100383 1.851984 0.000000 11 H 5.800836 4.682112 3.978544 4.536240 2.979878 12 H 4.536397 2.980194 4.766715 5.800780 4.682087 13 H 4.373916 3.316620 2.972110 3.683125 2.333854 14 H 3.682881 2.333727 3.429906 4.373311 3.315997 15 H 6.384052 4.733305 5.006226 5.899562 4.057881 16 H 5.899817 4.058176 5.310685 6.384329 4.733608 11 12 13 14 15 11 H 0.000000 12 H 5.197399 0.000000 13 H 1.851611 3.863552 0.000000 14 H 3.863548 1.851612 2.212367 0.000000 15 H 2.465357 4.286897 3.115303 3.865308 0.000000 16 H 4.286898 2.465358 3.865310 3.115303 2.366472 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): 4.3851466 1.7395345 1.3278536 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 130.3953115281 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.748800291925E-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=1.48D-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 -0.000148905 0.000007328 0.000023350 2 6 -0.000232851 -0.000010935 -0.000068592 3 6 -0.000232906 0.000010902 -0.000068674 4 6 -0.000148645 -0.000007487 0.000023603 5 6 0.000374624 0.000336968 0.000044226 6 1 -0.000372549 -0.000195719 0.000164913 7 1 0.000430231 -0.000191645 -0.000155944 8 6 0.000374158 -0.000336794 0.000043940 9 1 -0.000372471 0.000195362 0.000164899 10 1 0.000430313 0.000192029 -0.000155957 11 1 -0.000018157 0.000000745 -0.000005379 12 1 -0.000018194 -0.000000740 -0.000005400 13 1 -0.000032310 -0.000001883 -0.000007553 14 1 -0.000032147 0.000001828 -0.000007572 15 1 -0.000000015 0.000002095 0.000005075 16 1 -0.000000176 -0.000002055 0.000005066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430313 RMS 0.000181354 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 = 0.498600758 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714405 0.724566 0.164369 2 6 0 -0.864656 1.503210 -0.509766 3 6 0 -0.864315 -1.503490 -0.509710 4 6 0 -1.714129 -0.725013 0.164537 5 6 0 2.458665 0.663386 0.354791 6 1 0 3.365513 1.257953 0.181275 7 1 0 1.547838 1.254820 0.528114 8 6 0 2.458832 -0.662692 0.354565 9 1 0 3.365830 -1.256971 0.180847 10 1 0 1.548152 -1.254413 0.527682 11 1 0 -0.918635 -2.598845 -0.462547 12 1 0 -0.919404 2.598556 -0.462869 13 1 0 -0.065141 -1.106242 -1.149656 14 1 0 -0.065106 1.106117 -1.149339 15 1 0 -2.500328 -1.183536 0.791671 16 1 0 -2.500980 1.182935 0.791145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478159 3.006700 0.000000 4 C 1.449580 2.478158 1.335222 0.000000 5 C 4.177860 3.535141 4.060161 4.401824 0.000000 6 H 5.107871 4.293252 5.098478 5.452998 1.098176 7 H 3.325012 2.637995 3.808390 3.833061 1.099745 8 C 4.401882 4.060021 3.535141 4.177750 1.326078 9 H 5.453031 5.098290 4.293224 5.107761 2.130957 10 H 3.833097 3.808205 2.637844 3.324848 2.129995 11 H 3.474383 4.102682 1.097715 2.130092 4.766167 12 H 2.130092 1.097715 4.102683 3.474383 3.978039 13 H 2.792596 2.803199 1.098188 2.142802 3.429947 14 H 2.142801 1.098189 2.803196 2.792594 2.971167 15 H 2.156858 3.404081 2.114828 1.105283 5.309764 16 H 1.105283 2.114828 3.404082 2.156859 5.005838 6 7 8 9 10 6 H 0.000000 7 H 1.850472 0.000000 8 C 2.130957 2.129995 0.000000 9 H 2.514924 3.120061 1.098176 0.000000 10 H 3.120061 2.509233 1.099746 1.850474 0.000000 11 H 5.800286 4.681413 3.977894 4.535550 2.978773 12 H 4.535708 2.979086 4.766174 5.800231 4.681388 13 H 4.373806 3.315301 2.971508 3.683004 2.331980 14 H 3.682761 2.331855 3.429384 4.373202 3.314679 15 H 6.382910 4.733148 5.005558 5.898330 4.057697 16 H 5.898585 4.057990 5.310054 6.383186 4.733450 11 12 13 14 15 11 H 0.000000 12 H 5.197401 0.000000 13 H 1.851604 3.863543 0.000000 14 H 3.863540 1.851605 2.212359 0.000000 15 H 2.465343 4.286889 3.115262 3.865273 0.000000 16 H 4.286890 2.465343 3.865275 3.115263 2.366472 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): 4.3853653 1.7401461 1.3281891 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 130.4043727902 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748786692740E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153813 0.000000043 0.000027812 2 6 -0.000234276 -0.000002217 -0.000076061 3 6 -0.000234339 0.000002114 -0.000076140 4 6 -0.000153569 -0.000000120 0.000028086 5 6 0.000377110 0.000000860 0.000049895 6 1 0.000044589 -0.000000441 0.000081386 7 1 0.000018483 -0.000000781 -0.000072643 8 6 0.000376765 -0.000000685 0.000049654 9 1 0.000044535 0.000000400 0.000081350 10 1 0.000018429 0.000000852 -0.000072680 11 1 -0.000018618 0.000000167 -0.000005486 12 1 -0.000018650 -0.000000175 -0.000005523 13 1 -0.000027259 0.000000316 -0.000015639 14 1 -0.000027189 -0.000000328 -0.000015559 15 1 -0.000006059 -0.000000113 0.000010820 16 1 -0.000006140 0.000000109 0.000010728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377110 RMS 0.000101119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007021783 Magnitude of analytic gradient = 0.0007005730 Magnitude of difference = 0.0000055991 Angle between gradients (degrees)= 0.4382 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795731659 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.96719 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720898 0.724568 0.165598 2 6 0 -0.874751 1.503117 -0.513185 3 6 0 -0.874414 -1.503401 -0.513133 4 6 0 -1.720609 -0.725018 0.165780 5 6 0 2.474787 0.663386 0.357061 6 1 0 3.388525 1.258041 0.219577 7 1 0 1.556926 1.254681 0.494428 8 6 0 2.474939 -0.662684 0.356824 9 1 0 3.388812 -1.257080 0.219128 10 1 0 1.557210 -1.254237 0.493974 11 1 0 -0.928249 -2.598762 -0.465565 12 1 0 -0.929035 2.598469 -0.465907 13 1 0 -0.079135 -1.106090 -1.157854 14 1 0 -0.079062 1.105960 -1.157493 15 1 0 -2.503218 -1.183595 0.797371 16 1 0 -2.503916 1.182991 0.796794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478115 3.006518 0.000000 4 C 1.449585 2.478115 1.335234 0.000000 5 C 4.200497 3.561163 4.082812 4.423303 0.000000 6 H 5.137481 4.332727 5.131770 5.480754 1.098832 7 H 3.336657 2.643872 3.812297 3.843105 1.100440 8 C 4.423356 4.082650 3.561150 4.200358 1.326071 9 H 5.480778 5.131563 4.332663 5.137326 2.131351 10 H 3.843110 3.812061 2.643698 3.336448 2.130252 11 H 3.474361 4.102504 1.097715 2.130106 4.785288 12 H 2.130106 1.097715 4.102505 3.474360 4.000978 13 H 2.792529 2.802956 1.098175 2.142816 3.456665 14 H 2.142815 1.098175 2.802953 2.792527 3.001981 15 H 2.156907 3.404098 2.114877 1.105296 5.327828 16 H 1.105295 2.114877 3.404099 2.156906 5.025022 6 7 8 9 10 6 H 0.000000 7 H 1.852108 0.000000 8 C 2.131352 2.130252 0.000000 9 H 2.515121 3.120984 1.098831 0.000000 10 H 3.120985 2.508919 1.100441 1.852110 0.000000 11 H 5.829141 4.684732 4.000801 4.572300 2.984287 12 H 4.572521 2.984629 4.785294 5.829093 4.684669 13 H 4.417136 3.313604 3.002357 3.734371 2.329830 14 H 3.734114 2.329682 3.456035 4.416468 3.312893 15 H 6.403754 4.745708 5.024687 5.920792 4.072361 16 H 5.921121 4.072715 5.328141 6.404053 4.746002 11 12 13 14 15 11 H 0.000000 12 H 5.197231 0.000000 13 H 1.851574 3.863273 0.000000 14 H 3.863269 1.851575 2.212050 0.000000 15 H 2.465408 4.286949 3.115300 3.865241 0.000000 16 H 4.286950 2.465409 3.865243 3.115299 2.366586 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): 4.3828127 1.7196633 1.3165094 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 130.2378279626 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000225 0.000000 -0.000051 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748170733588E-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=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123796 0.000009801 0.000025720 2 6 -0.000216031 -0.000013493 -0.000068186 3 6 -0.000216082 0.000013499 -0.000068264 4 6 -0.000123494 -0.000009996 0.000025991 5 6 0.000334417 0.000351643 0.000041672 6 1 -0.000401164 -0.000204348 0.000146002 7 1 0.000451839 -0.000199919 -0.000137621 8 6 0.000333874 -0.000351481 0.000041354 9 1 -0.000401053 0.000203958 0.000145989 10 1 0.000451958 0.000200338 -0.000137630 11 1 -0.000016695 0.000000854 -0.000005549 12 1 -0.000016738 -0.000000843 -0.000005563 13 1 -0.000032587 -0.000002412 -0.000006093 14 1 -0.000032375 0.000002336 -0.000006157 15 1 0.000004069 0.000002717 0.000004154 16 1 0.000003858 -0.000002653 0.000004180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451958 RMS 0.000181783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519215631 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720662 0.724568 0.165659 2 6 0 -0.874499 1.503118 -0.513077 3 6 0 -0.874161 -1.503402 -0.513025 4 6 0 -1.720374 -0.725018 0.165839 5 6 0 2.474314 0.663387 0.356891 6 1 0 3.387606 1.258027 0.221727 7 1 0 1.556919 1.254687 0.492011 8 6 0 2.474466 -0.662685 0.356654 9 1 0 3.387893 -1.257068 0.221278 10 1 0 1.557203 -1.254241 0.491558 11 1 0 -0.927960 -2.598762 -0.465423 12 1 0 -0.928745 2.598469 -0.465762 13 1 0 -0.078916 -1.106085 -1.157757 14 1 0 -0.078846 1.105954 -1.157400 15 1 0 -2.502981 -1.183595 0.797409 16 1 0 -2.503676 1.182991 0.796835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478110 3.006520 0.000000 4 C 1.449585 2.478109 1.335222 0.000000 5 C 4.199779 3.560413 4.082158 4.422621 0.000000 6 H 5.136353 4.331921 5.131082 5.479694 1.098165 7 H 3.336176 2.642671 3.811469 3.842690 1.099776 8 C 4.422674 4.081997 3.560400 4.199641 1.326072 9 H 5.479718 5.130876 4.331857 5.136200 2.131001 10 H 3.842694 3.811233 2.642498 3.335968 2.129912 11 H 3.474358 4.102506 1.097713 2.130102 4.784693 12 H 2.130102 1.097713 4.102507 3.474358 4.000264 13 H 2.792499 2.802946 1.098159 2.142780 3.456035 14 H 2.142780 1.098160 2.802943 2.792497 3.001261 15 H 2.156899 3.404079 2.114845 1.105281 5.327182 16 H 1.105281 2.114845 3.404080 2.156899 5.024333 6 7 8 9 10 6 H 0.000000 7 H 1.850535 0.000000 8 C 2.131000 2.129913 0.000000 9 H 2.515095 3.120044 1.098165 0.000000 10 H 3.120044 2.508928 1.099777 1.850536 0.000000 11 H 5.828474 4.684055 4.000088 4.571465 2.983217 12 H 4.571685 2.983556 4.784698 5.828426 4.683992 13 H 4.416874 3.312240 3.001634 3.734073 2.327891 14 H 3.733819 2.327747 3.455408 4.416209 3.311532 15 H 6.402494 4.745658 5.024001 5.919436 4.072300 16 H 5.919762 4.072652 5.327492 6.402792 4.745949 11 12 13 14 15 11 H 0.000000 12 H 5.197231 0.000000 13 H 1.851564 3.863261 0.000000 14 H 3.863257 1.851565 2.212040 0.000000 15 H 2.465387 4.286937 3.115248 3.865197 0.000000 16 H 4.286938 2.465388 3.865199 3.115249 2.366586 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): 4.3830593 1.7203127 1.3168674 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 130.2474086634 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748156145846E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130389 0.000000040 0.000031545 2 6 -0.000216051 -0.000002375 -0.000076601 3 6 -0.000216111 0.000002278 -0.000076682 4 6 -0.000130121 -0.000000113 0.000031836 5 6 0.000336993 0.000001570 0.000047160 6 1 0.000036566 -0.000000860 0.000077372 7 1 0.000019495 -0.000001027 -0.000069055 8 6 0.000336622 -0.000001404 0.000046905 9 1 0.000036508 0.000000812 0.000077332 10 1 0.000019436 0.000001103 -0.000069096 11 1 -0.000017195 -0.000000447 -0.000005622 12 1 -0.000017231 0.000000441 -0.000005661 13 1 -0.000025464 0.000000479 -0.000016088 14 1 -0.000025390 -0.000000491 -0.000016007 15 1 -0.000003792 -0.000000093 0.000011377 16 1 -0.000003877 0.000000090 0.000011285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336993 RMS 0.000091296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006343472 Magnitude of analytic gradient = 0.0006325198 Magnitude of difference = 0.0000062017 Angle between gradients (degrees)= 0.5361 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 128 Maximum DWI gradient std dev = 0.858124012 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 14.21657 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726722 0.724568 0.167148 2 6 0 -0.884679 1.503028 -0.516829 3 6 0 -0.884344 -1.503317 -0.516781 4 6 0 -1.726419 -0.725022 0.167344 5 6 0 2.490120 0.663388 0.359249 6 1 0 3.408884 1.258120 0.261103 7 1 0 1.567085 1.254539 0.457431 8 6 0 2.490252 -0.662678 0.358999 9 1 0 3.409136 -1.257188 0.260629 10 1 0 1.567333 -1.254050 0.456953 11 1 0 -0.937677 -2.598684 -0.468796 12 1 0 -0.938483 2.598386 -0.469158 13 1 0 -0.093395 -1.105943 -1.166726 14 1 0 -0.093281 1.105806 -1.166320 15 1 0 -2.504984 -1.183652 0.803879 16 1 0 -2.505733 1.183046 0.803246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335238 0.000000 3 C 2.478070 3.006345 0.000000 4 C 1.449590 2.478069 1.335238 0.000000 5 C 4.221658 3.586332 4.104759 4.443389 0.000000 6 H 5.164103 4.370337 5.163569 5.505723 1.098848 7 H 3.348776 2.649921 3.816329 3.853568 1.100496 8 C 4.443437 4.104573 3.586303 4.221485 1.326066 9 H 5.505736 5.163341 4.370231 5.163896 2.131415 10 H 3.853533 3.816032 2.649720 3.348514 2.130176 11 H 3.474337 4.102336 1.097714 2.130117 4.803807 12 H 2.130117 1.097714 4.102337 3.474337 4.023157 13 H 2.792445 2.802718 1.098151 2.142805 3.483343 14 H 2.142804 1.098151 2.802714 2.792442 3.032664 15 H 2.156947 3.404102 2.114900 1.105297 5.344185 16 H 1.105297 2.114900 3.404103 2.156947 5.042392 6 7 8 9 10 6 H 0.000000 7 H 1.852237 0.000000 8 C 2.131416 2.130176 0.000000 9 H 2.515309 3.121002 1.098847 0.000000 10 H 3.121004 2.508589 1.100498 1.852239 0.000000 11 H 5.856644 4.688183 4.022942 4.607217 2.990005 12 H 4.607515 2.990379 4.803812 5.856606 4.688077 13 H 4.460207 3.311640 3.033076 3.785226 2.327292 14 H 3.784957 2.327124 3.482639 4.459467 3.310827 15 H 6.421113 4.758839 5.041995 5.939473 4.087674 16 H 5.939886 4.088098 5.344522 6.421436 4.759120 11 12 13 14 15 11 H 0.000000 12 H 5.197070 0.000000 13 H 1.851538 3.863007 0.000000 14 H 3.863003 1.851539 2.211749 0.000000 15 H 2.465455 4.286999 3.115299 3.865180 0.000000 16 H 4.287000 2.465456 3.865182 3.115298 2.366697 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): 4.3794776 1.7005376 1.3056196 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 130.0827984095 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000210 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747598854859E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100057 0.000012534 0.000025424 2 6 -0.000196167 -0.000016291 -0.000063648 3 6 -0.000196211 0.000016333 -0.000063723 4 6 -0.000099724 -0.000012756 0.000025707 5 6 0.000292519 0.000366278 0.000037589 6 1 -0.000429971 -0.000213104 0.000123796 7 1 0.000473255 -0.000208174 -0.000116255 8 6 0.000291902 -0.000366128 0.000037236 9 1 -0.000429825 0.000212688 0.000123793 10 1 0.000473406 0.000208616 -0.000116253 11 1 -0.000014999 0.000000974 -0.000005425 12 1 -0.000015048 -0.000000961 -0.000005437 13 1 -0.000032305 -0.000002957 -0.000003755 14 1 -0.000032054 0.000002868 -0.000003848 15 1 0.000007764 0.000003383 0.000002373 16 1 0.000007515 -0.000003301 0.000002424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473406 RMS 0.000182840 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 = 0.000000583 at pt 161 Maximum DWI gradient std dev = 0.577730342 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726460 0.724568 0.167208 2 6 0 -0.884379 1.503030 -0.516689 3 6 0 -0.884044 -1.503318 -0.516641 4 6 0 -1.726158 -0.725022 0.167404 5 6 0 2.489574 0.663388 0.359048 6 1 0 3.407789 1.258104 0.263473 7 1 0 1.567109 1.254548 0.454739 8 6 0 2.489707 -0.662678 0.358798 9 1 0 3.408041 -1.257174 0.262999 10 1 0 1.567358 -1.254058 0.454261 11 1 0 -0.937337 -2.598684 -0.468620 12 1 0 -0.938142 2.598387 -0.468980 13 1 0 -0.093114 -1.105936 -1.166575 14 1 0 -0.093003 1.105799 -1.166174 15 1 0 -2.504737 -1.183652 0.803890 16 1 0 -2.505482 1.183046 0.803262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478062 3.006348 0.000000 4 C 1.449590 2.478061 1.335222 0.000000 5 C 4.220839 3.585453 4.103991 4.442612 0.000000 6 H 5.162793 4.369365 5.162738 5.504491 1.098153 7 H 3.348305 2.648624 3.815436 3.853162 1.099804 8 C 4.442659 4.103807 3.585424 4.220667 1.326067 9 H 5.504505 5.162510 4.369258 5.162589 2.131048 10 H 3.853127 3.815139 2.648424 3.348045 2.129823 11 H 3.474335 4.102337 1.097713 2.130111 4.803111 12 H 2.130111 1.097713 4.102338 3.474334 4.022324 13 H 2.792408 2.802705 1.098133 2.142761 3.482573 14 H 2.142761 1.098134 2.802701 2.792405 3.031787 15 H 2.156938 3.404077 2.114860 1.105279 5.343461 16 H 1.105279 2.114860 3.404079 2.156938 5.041622 6 7 8 9 10 6 H 0.000000 7 H 1.850594 0.000000 8 C 2.131048 2.129824 0.000000 9 H 2.515278 3.120023 1.098153 0.000000 10 H 3.120023 2.508605 1.099805 1.850596 0.000000 11 H 5.855843 4.687456 4.022110 4.606216 2.988850 12 H 4.606513 2.989221 4.803115 5.855805 4.687348 13 H 4.459826 3.310118 3.032195 3.784791 2.325127 14 H 3.784525 2.324963 3.481874 4.459091 3.309310 15 H 6.419671 4.758849 5.041229 5.937921 4.087682 16 H 5.938332 4.088102 5.343796 6.419993 4.759128 11 12 13 14 15 11 H 0.000000 12 H 5.197071 0.000000 13 H 1.851527 3.862993 0.000000 14 H 3.862988 1.851528 2.211735 0.000000 15 H 2.465429 4.286984 3.115236 3.865125 0.000000 16 H 4.286985 2.465430 3.865128 3.115236 2.366697 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): 4.3797547 1.7012722 1.3060277 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 130.0933577918 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747582885486E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108518 0.000000037 0.000032971 2 6 -0.000194310 -0.000001703 -0.000074340 3 6 -0.000194363 0.000001615 -0.000074414 4 6 -0.000108233 -0.000000106 0.000033269 5 6 0.000295110 0.000001459 0.000043281 6 1 0.000029187 -0.000000816 0.000071717 7 1 0.000020059 -0.000001086 -0.000064090 8 6 0.000294712 -0.000001306 0.000043012 9 1 0.000029124 0.000000762 0.000071676 10 1 0.000019995 0.000001166 -0.000064132 11 1 -0.000015495 0.000000127 -0.000005569 12 1 -0.000015533 -0.000000134 -0.000005609 13 1 -0.000023840 0.000000231 -0.000015199 14 1 -0.000023765 -0.000000241 -0.000015118 15 1 -0.000002019 -0.000000083 0.000011320 16 1 -0.000002110 0.000000080 0.000011224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295110 RMS 0.000080799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005621571 Magnitude of analytic gradient = 0.0005597912 Magnitude of difference = 0.0000080497 Angle between gradients (degrees)= 0.7859 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000720 at pt 151 Maximum DWI gradient std dev = 0.930653955 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.46592 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732152 0.724569 0.168905 2 6 0 -0.894638 1.502944 -0.520710 3 6 0 -0.894305 -1.503237 -0.520666 4 6 0 -1.731832 -0.725026 0.169120 5 6 0 2.505117 0.663390 0.361478 6 1 0 3.427264 1.258201 0.303643 7 1 0 1.578535 1.254394 0.419515 8 6 0 2.505227 -0.662672 0.361212 9 1 0 3.427472 -1.257306 0.303140 10 1 0 1.578740 -1.253852 0.419008 11 1 0 -0.947166 -2.598609 -0.472300 12 1 0 -0.947996 2.598307 -0.472687 13 1 0 -0.107982 -1.105806 -1.176127 14 1 0 -0.107820 1.105663 -1.175668 15 1 0 -2.505995 -1.183707 0.810967 16 1 0 -2.506804 1.183098 0.810270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478027 3.006182 0.000000 4 C 1.449594 2.478026 1.335241 0.000000 5 C 4.242084 3.611293 4.126563 4.462784 0.000000 6 H 5.188689 4.406619 5.194322 5.528794 1.098863 7 H 3.362167 2.657514 3.821440 3.865143 1.100549 8 C 4.462824 4.126349 3.611243 4.241870 1.326062 9 H 5.528795 5.194068 4.406461 5.188420 2.131482 10 H 3.865062 3.821072 2.657279 3.361843 2.130094 11 H 3.474314 4.102176 1.097713 2.130126 4.822248 12 H 2.130126 1.097713 4.102176 3.474314 4.045211 13 H 2.792366 2.802494 1.098128 2.142795 3.510352 14 H 2.142794 1.098128 2.802489 2.792363 3.063635 15 H 2.156987 3.404105 2.114921 1.105298 5.359575 16 H 1.105298 2.114921 3.404106 2.156986 5.058741 6 7 8 9 10 6 H 0.000000 7 H 1.852361 0.000000 8 C 2.131483 2.130094 0.000000 9 H 2.515507 3.121017 1.098862 0.000000 10 H 3.121019 2.508246 1.100551 1.852363 0.000000 11 H 5.883257 4.692561 4.044949 4.640890 2.997165 12 H 4.641279 2.997580 4.822253 5.883229 4.692403 13 H 4.502912 3.310733 3.064089 3.835443 2.326243 14 H 3.835159 2.326053 3.509562 4.502087 3.309802 15 H 6.436136 4.772939 5.058270 5.955613 4.104096 16 H 5.956129 4.104603 5.359942 6.436489 4.773204 11 12 13 14 15 11 H 0.000000 12 H 5.196917 0.000000 13 H 1.851503 3.862759 0.000000 14 H 3.862753 1.851504 2.211469 0.000000 15 H 2.465496 4.287045 3.115297 3.865123 0.000000 16 H 4.287046 2.465497 3.865126 3.115296 2.366805 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): 4.3752250 1.6821170 1.2951553 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 129.9300411379 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000197 0.000000 -0.000063 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747090917737E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-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= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000078247 0.000014992 0.000022718 2 6 -0.000173118 -0.000018720 -0.000055472 3 6 -0.000173153 0.000018807 -0.000055551 4 6 -0.000077878 -0.000015248 0.000023016 5 6 0.000249269 0.000380457 0.000032250 6 1 -0.000457508 -0.000221663 0.000097822 7 1 0.000493102 -0.000216108 -0.000091363 8 6 0.000248580 -0.000380321 0.000031864 9 1 -0.000457325 0.000221225 0.000097832 10 1 0.000493285 0.000216567 -0.000091348 11 1 -0.000013074 0.000001069 -0.000004995 12 1 -0.000013134 -0.000001052 -0.000005008 13 1 -0.000031061 -0.000003394 -0.000000939 14 1 -0.000030759 0.000003289 -0.000001063 15 1 0.000010661 0.000003964 0.000000077 16 1 0.000010362 -0.000003862 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493285 RMS 0.000184330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.691014382 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731855 0.724569 0.168969 2 6 0 -0.894280 1.502945 -0.520535 3 6 0 -0.893947 -1.503238 -0.520490 4 6 0 -1.731536 -0.725026 0.169182 5 6 0 2.504481 0.663390 0.361238 6 1 0 3.425957 1.258183 0.306294 7 1 0 1.578590 1.254407 0.416472 8 6 0 2.504592 -0.662672 0.360973 9 1 0 3.426166 -1.257291 0.305791 10 1 0 1.578796 -1.253864 0.415965 11 1 0 -0.946763 -2.598610 -0.472084 12 1 0 -0.947593 2.598308 -0.472468 13 1 0 -0.107631 -1.105797 -1.175920 14 1 0 -0.107471 1.105655 -1.175465 15 1 0 -2.505730 -1.183707 0.810954 16 1 0 -2.506536 1.183098 0.810262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.478017 3.006184 0.000000 4 C 1.449595 2.478016 1.335222 0.000000 5 C 4.241139 3.610256 4.125656 4.461886 0.000000 6 H 5.187160 4.405451 5.193322 5.527355 1.098142 7 H 3.361701 2.656094 3.820463 3.864743 1.099830 8 C 4.461926 4.125443 3.610207 4.240926 1.326063 9 H 5.527356 5.193069 4.405293 5.186893 2.131101 10 H 3.864662 3.820095 2.655860 3.361379 2.129730 11 H 3.474310 4.102177 1.097712 2.130119 4.821427 12 H 2.130119 1.097712 4.102178 3.474310 4.044229 13 H 2.792323 2.802478 1.098108 2.142745 3.509417 14 H 2.142744 1.098108 2.802474 2.792320 3.062572 15 H 2.156976 3.404076 2.114874 1.105277 5.358753 16 H 1.105277 2.114874 3.404078 2.156976 5.057867 6 7 8 9 10 6 H 0.000000 7 H 1.850653 0.000000 8 C 2.131101 2.129730 0.000000 9 H 2.515474 3.120002 1.098141 0.000000 10 H 3.120002 2.508270 1.099831 1.850656 0.000000 11 H 5.882296 4.691767 4.043969 4.639691 2.995901 12 H 4.640079 2.996311 4.821430 5.882269 4.691607 13 H 4.502400 3.309020 3.063022 3.834858 2.323802 14 H 3.834578 2.323616 3.508631 4.501580 3.308092 15 H 6.434471 4.773016 5.057399 5.953822 4.104180 16 H 5.954334 4.104681 5.359117 6.434822 4.773278 11 12 13 14 15 11 H 0.000000 12 H 5.196918 0.000000 13 H 1.851491 3.862742 0.000000 14 H 3.862736 1.851492 2.211452 0.000000 15 H 2.465464 4.287027 3.115224 3.865060 0.000000 16 H 4.287029 2.465465 3.865062 3.115224 2.366805 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): 4.3755312 1.6829563 1.2956258 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 129.9417410551 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747073482592E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088410 0.000000046 0.000031949 2 6 -0.000169916 -0.000001415 -0.000068264 3 6 -0.000169962 0.000001339 -0.000068343 4 6 -0.000088090 -0.000000111 0.000032273 5 6 0.000252080 0.000002186 0.000038141 6 1 0.000021160 -0.000001274 0.000064460 7 1 0.000020838 -0.000001468 -0.000057702 8 6 0.000251648 -0.000002049 0.000037857 9 1 0.000021092 0.000001213 0.000064416 10 1 0.000020769 0.000001552 -0.000057746 11 1 -0.000013601 0.000000105 -0.000005204 12 1 -0.000013644 -0.000000112 -0.000005247 13 1 -0.000021221 0.000000180 -0.000013877 14 1 -0.000021141 -0.000000189 -0.000013791 15 1 -0.000000751 -0.000000064 0.000010590 16 1 -0.000000850 0.000000061 0.000010487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252080 RMS 0.000069696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004859178 Magnitude of analytic gradient = 0.0004828706 Magnitude of difference = 0.0000107270 Angle between gradients (degrees)= 1.2166 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020373128 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 14.71523 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737281 0.724568 0.170806 2 6 0 -0.904613 1.502866 -0.524745 3 6 0 -0.904283 -1.503163 -0.524706 4 6 0 -1.736939 -0.725030 0.171044 5 6 0 2.519853 0.663393 0.363724 6 1 0 3.443619 1.258280 0.346910 7 1 0 1.591471 1.254250 0.380922 8 6 0 2.519933 -0.662667 0.363440 9 1 0 3.443772 -1.257433 0.346372 10 1 0 1.591621 -1.253644 0.380379 11 1 0 -0.956717 -2.598540 -0.476008 12 1 0 -0.957582 2.598234 -0.476427 13 1 0 -0.122775 -1.105682 -1.185832 14 1 0 -0.122550 1.105534 -1.185304 15 1 0 -2.506440 -1.183760 0.818438 16 1 0 -2.507330 1.183147 0.817656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 C 2.477986 3.006030 0.000000 4 C 1.449598 2.477985 1.335244 0.000000 5 C 4.261942 3.636078 4.148250 4.481642 0.000000 6 H 5.211294 4.441478 5.223939 5.550011 1.098871 7 H 3.377174 2.666924 3.827830 3.878132 1.100591 8 C 4.481674 4.148003 3.636000 4.261674 1.326059 9 H 5.549997 5.223653 4.441255 5.210946 2.131549 10 H 3.877994 3.827373 2.666642 3.376768 2.130005 11 H 3.474291 4.102027 1.097712 2.130132 4.840650 12 H 2.130133 1.097712 4.102028 3.474291 4.067188 13 H 2.792296 2.802291 1.098105 2.142786 3.537546 14 H 2.142785 1.098105 2.802285 2.792292 3.094717 15 H 2.157023 3.404107 2.114938 1.105298 5.374231 16 H 1.105298 2.114937 3.404109 2.157023 5.074324 6 7 8 9 10 6 H 0.000000 7 H 1.852464 0.000000 8 C 2.131550 2.130004 0.000000 9 H 2.515714 3.121020 1.098870 0.000000 10 H 3.121022 2.507894 1.100593 1.852467 0.000000 11 H 5.908910 4.698041 4.066864 4.673241 3.006023 12 H 4.673749 3.006495 4.840657 5.908899 4.697820 13 H 4.544973 3.310987 3.095224 3.884705 2.326814 14 H 3.884401 2.326596 3.536645 4.544040 3.309905 15 H 6.448961 4.788339 5.073755 5.969363 4.122000 16 H 5.970011 4.122616 5.374636 6.449353 4.788586 11 12 13 14 15 11 H 0.000000 12 H 5.196775 0.000000 13 H 1.851469 3.862532 0.000000 14 H 3.862526 1.851469 2.211217 0.000000 15 H 2.465529 4.287087 3.115293 3.865072 0.000000 16 H 4.287088 2.465530 3.865075 3.115292 2.366907 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): 4.3701759 1.6642958 1.2850455 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 129.7788208998 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000188 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000097 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) = 0.746653983668E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.000058865 0.000016819 0.000017728 2 6 -0.000146617 -0.000020370 -0.000043822 3 6 -0.000146637 0.000020532 -0.000043903 4 6 -0.000058439 -0.000017142 0.000018047 5 6 0.000204774 0.000391092 0.000025753 6 1 -0.000479436 -0.000228211 0.000068055 7 1 0.000507168 -0.000221976 -0.000062954 8 6 0.000203967 -0.000390978 0.000025315 9 1 -0.000479192 0.000227734 0.000068082 10 1 0.000507413 0.000222471 -0.000062921 11 1 -0.000010905 0.000001119 -0.000004241 12 1 -0.000010979 -0.000001097 -0.000004251 13 1 -0.000028608 -0.000003649 0.000002099 14 1 -0.000028220 0.000003515 0.000001912 15 1 0.000012480 0.000004381 -0.000002518 16 1 0.000012096 -0.000004241 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507413 RMS 0.000184999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.773048571 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736935 0.724569 0.170881 2 6 0 -0.904186 1.502867 -0.524531 3 6 0 -0.903856 -1.503165 -0.524492 4 6 0 -1.736594 -0.725030 0.171116 5 6 0 2.519102 0.663393 0.363436 6 1 0 3.442054 1.258261 0.349930 7 1 0 1.591553 1.254268 0.377420 8 6 0 2.519184 -0.662667 0.363152 9 1 0 3.442208 -1.257416 0.349392 10 1 0 1.591704 -1.253661 0.376878 11 1 0 -0.956238 -2.598541 -0.475746 12 1 0 -0.957101 2.598235 -0.476161 13 1 0 -0.122345 -1.105673 -1.185573 14 1 0 -0.122125 1.105525 -1.185051 15 1 0 -2.506142 -1.183760 0.818414 16 1 0 -2.507026 1.183147 0.817640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 C 2.477975 3.006032 0.000000 4 C 1.449598 2.477974 1.335222 0.000000 5 C 4.260830 3.634846 4.147171 4.480586 0.000000 6 H 5.209493 4.440081 5.222740 5.548316 1.098131 7 H 3.376696 2.665339 3.826741 3.877724 1.099853 8 C 4.480618 4.146924 3.634769 4.260564 1.326059 9 H 5.548302 5.222456 4.439858 5.209147 2.131156 10 H 3.877585 3.826285 2.665059 3.376294 2.129634 11 H 3.474287 4.102029 1.097711 2.130124 4.839672 12 H 2.130124 1.097711 4.102030 3.474286 4.066021 13 H 2.792248 2.802273 1.098083 2.142730 3.536420 14 H 2.142730 1.098084 2.802267 2.792245 3.093440 15 H 2.157011 3.404075 2.114885 1.105275 5.373272 16 H 1.105275 2.114885 3.404077 2.157011 5.073304 6 7 8 9 10 6 H 0.000000 7 H 1.850709 0.000000 8 C 2.131156 2.129634 0.000000 9 H 2.515677 3.119979 1.098131 0.000000 10 H 3.119979 2.507929 1.099854 1.850712 0.000000 11 H 5.907761 4.697155 4.065700 4.671809 3.004610 12 H 4.672314 3.005077 4.839677 5.907749 4.696933 13 H 4.544325 3.309035 3.093942 3.883965 2.324031 14 H 3.883667 2.323819 3.535526 4.543399 3.307959 15 H 6.447013 4.788482 5.072741 5.967268 4.122158 16 H 5.967910 4.122767 5.373674 6.447402 4.788726 11 12 13 14 15 11 H 0.000000 12 H 5.196776 0.000000 13 H 1.851456 3.862514 0.000000 14 H 3.862507 1.851457 2.211198 0.000000 15 H 2.465493 4.287066 3.115213 3.865001 0.000000 16 H 4.287068 2.465495 3.865005 3.115213 2.366907 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): 4.3705014 1.6652669 1.2855959 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 129.7918469945 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746635250499E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070312 0.000000063 0.000028439 2 6 -0.000142483 -0.000001111 -0.000058674 3 6 -0.000142516 0.000001052 -0.000058759 4 6 -0.000069949 -0.000000126 0.000028797 5 6 0.000207892 0.000003326 0.000031829 6 1 0.000013063 -0.000001986 0.000055389 7 1 0.000021499 -0.000002071 -0.000049707 8 6 0.000207419 -0.000003209 0.000031532 9 1 0.000012988 0.000001918 0.000055340 10 1 0.000021424 0.000002159 -0.000049755 11 1 -0.000011464 0.000000082 -0.000004548 12 1 -0.000011515 -0.000000088 -0.000004596 13 1 -0.000017978 0.000000126 -0.000011835 14 1 -0.000017890 -0.000000133 -0.000011740 15 1 -0.000000032 -0.000000041 0.000009201 16 1 -0.000000144 0.000000038 0.000009088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207892 RMS 0.000057916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004051293 Magnitude of analytic gradient = 0.0004012522 Magnitude of difference = 0.0000146931 Angle between gradients (degrees)= 2.0141 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 190 Maximum DWI gradient std dev = 1.110380716 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 14.96447 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742266 0.724567 0.172755 2 6 0 -0.914599 1.502797 -0.528816 3 6 0 -0.914270 -1.503097 -0.528785 4 6 0 -1.741891 -0.725033 0.173025 5 6 0 2.534466 0.663395 0.365961 6 1 0 3.458012 1.258351 0.390474 7 1 0 1.606117 1.254115 0.342029 8 6 0 2.534506 -0.662661 0.365651 9 1 0 3.458089 -1.257570 0.389887 10 1 0 1.606191 -1.253427 0.341438 11 1 0 -0.966342 -2.598479 -0.479815 12 1 0 -0.967257 2.598169 -0.480279 13 1 0 -0.137598 -1.105577 -1.195523 14 1 0 -0.137288 1.105426 -1.194898 15 1 0 -2.506630 -1.183809 0.826004 16 1 0 -2.507632 1.183190 0.825104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335244 0.000000 3 C 2.477948 3.005894 0.000000 4 C 1.449601 2.477947 1.335244 0.000000 5 C 4.281531 3.660774 4.169897 4.500243 0.000000 6 H 5.232134 4.474883 5.252379 5.569568 1.098868 7 H 3.394223 2.678474 3.835739 3.892910 1.100615 8 C 4.500266 4.169605 3.660656 4.281188 1.326057 9 H 5.569534 5.252051 4.474569 5.231675 2.131610 10 H 3.892696 3.835165 2.678124 3.393703 2.129907 11 H 3.474269 4.101895 1.097711 2.130135 4.859096 12 H 2.130135 1.097711 4.101896 3.474268 4.089197 13 H 2.792234 2.802114 1.098081 2.142777 3.564747 14 H 2.142775 1.098081 2.802107 2.792230 3.125690 15 H 2.157055 3.404108 2.114948 1.105297 5.388548 16 H 1.105296 2.114947 3.404109 2.157054 5.089572 6 7 8 9 10 6 H 0.000000 7 H 1.852533 0.000000 8 C 2.131612 2.129906 0.000000 9 H 2.515921 3.121002 1.098867 0.000000 10 H 3.121006 2.507543 1.100618 1.852537 0.000000 11 H 5.933586 4.704833 4.088782 4.704254 3.016876 12 H 4.704926 3.017437 4.859111 5.933599 4.704535 13 H 4.586061 3.312515 3.126272 3.932632 2.329143 14 H 3.932299 2.328887 3.563696 4.584979 3.311229 15 H 6.459937 4.805455 5.088867 5.981096 4.141853 16 H 5.981928 4.142623 5.389009 6.460383 4.805682 11 12 13 14 15 11 H 0.000000 12 H 5.196648 0.000000 13 H 1.851434 3.862337 0.000000 14 H 3.862329 1.851435 2.211004 0.000000 15 H 2.465551 4.287120 3.115285 3.865026 0.000000 16 H 4.287122 2.465552 3.865029 3.115283 2.367000 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): 4.3645375 1.6469014 1.2751707 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 129.6279144459 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000184 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746295485856E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-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 -0.000042568 0.000017462 0.000010841 2 6 -0.000116418 -0.000020610 -0.000029183 3 6 -0.000116419 0.000020883 -0.000029271 4 6 -0.000042051 -0.000017886 0.000011199 5 6 0.000159358 0.000395661 0.000018191 6 1 -0.000492105 -0.000231254 0.000035379 7 1 0.000511946 -0.000224357 -0.000031901 8 6 0.000158381 -0.000395573 0.000017704 9 1 -0.000491774 0.000230720 0.000035425 10 1 0.000512281 0.000224906 -0.000031846 11 1 -0.000008480 0.000001096 -0.000003154 12 1 -0.000008581 -0.000001066 -0.000003164 13 1 -0.000024599 -0.000003615 0.000004952 14 1 -0.000024078 0.000003435 0.000004673 15 1 0.000012813 0.000004503 -0.000005032 16 1 0.000012295 -0.000004305 -0.000004812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512281 RMS 0.000183757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 252 Maximum DWI gradient std dev = 0.872384725 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741844 0.724567 0.172858 2 6 0 -0.914092 1.502798 -0.528569 3 6 0 -0.913763 -1.503099 -0.528537 4 6 0 -1.741471 -0.725033 0.173125 5 6 0 2.533564 0.663395 0.365611 6 1 0 3.456125 1.258330 0.393995 7 1 0 1.606219 1.254139 0.337912 8 6 0 2.533606 -0.662661 0.365303 9 1 0 3.456204 -1.257551 0.393411 10 1 0 1.606295 -1.253450 0.337323 11 1 0 -0.965772 -2.598480 -0.479508 12 1 0 -0.966684 2.598170 -0.479968 13 1 0 -0.137100 -1.105567 -1.195243 14 1 0 -0.136795 1.105415 -1.194627 15 1 0 -2.506254 -1.183809 0.826011 16 1 0 -2.507249 1.183191 0.825122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 C 2.477937 3.005897 0.000000 4 C 1.449601 2.477935 1.335221 0.000000 5 C 4.280189 3.659302 4.168605 4.498968 0.000000 6 H 5.229979 4.473218 5.250950 5.567542 1.098122 7 H 3.393702 2.676674 3.834502 3.892468 1.099871 8 C 4.498991 4.168314 3.659186 4.279850 1.326057 9 H 5.567508 5.250625 4.472907 5.229525 2.131214 10 H 3.892253 3.833930 2.676328 3.393188 2.129536 11 H 3.474264 4.101896 1.097710 2.130127 4.857923 12 H 2.130127 1.097710 4.101898 3.474263 4.087798 13 H 2.792185 2.802095 1.098059 2.142719 3.563417 14 H 2.142718 1.098060 2.802089 2.792181 3.124188 15 H 2.157042 3.404075 2.114893 1.105273 5.387384 16 H 1.105273 2.114894 3.404077 2.157043 5.088333 6 7 8 9 10 6 H 0.000000 7 H 1.850761 0.000000 8 C 2.131214 2.129536 0.000000 9 H 2.515881 3.119954 1.098121 0.000000 10 H 3.119955 2.507589 1.099873 1.850764 0.000000 11 H 5.932214 4.703827 4.087389 4.702548 3.015269 12 H 4.703214 3.015820 4.857935 5.932227 4.703526 13 H 4.585297 3.310278 3.124762 3.931762 2.325952 14 H 3.931435 2.325703 3.562376 4.584225 3.309000 15 H 6.457604 4.805649 5.087636 5.978586 4.142068 16 H 5.979409 4.142827 5.387840 6.458047 4.805872 11 12 13 14 15 11 H 0.000000 12 H 5.196649 0.000000 13 H 1.851422 3.862317 0.000000 14 H 3.862310 1.851423 2.210983 0.000000 15 H 2.465514 4.287099 3.115202 3.864953 0.000000 16 H 4.287101 2.465515 3.864957 3.115202 2.367000 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): 4.3648492 1.6480423 1.2758275 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 129.6424837512 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000014 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746275845299E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054495 0.000000083 0.000022478 2 6 -0.000112119 -0.000000802 -0.000045698 3 6 -0.000112128 0.000000767 -0.000045788 4 6 -0.000054064 -0.000000146 0.000022898 5 6 0.000162911 0.000005166 0.000024440 6 1 0.000004813 -0.000003118 0.000044447 7 1 0.000022179 -0.000003058 -0.000040038 8 6 0.000162374 -0.000005072 0.000024113 9 1 0.000004727 0.000003042 0.000044395 10 1 0.000022093 0.000003150 -0.000040090 11 1 -0.000009084 0.000000060 -0.000003606 12 1 -0.000009143 -0.000000063 -0.000003657 13 1 -0.000014125 0.000000072 -0.000009110 14 1 -0.000014027 -0.000000075 -0.000009005 15 1 0.000000108 -0.000000017 0.000007175 16 1 -0.000000021 0.000000012 0.000007046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162911 RMS 0.000045521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000627 Magnitude of corrector gradient = 0.0003201016 Magnitude of analytic gradient = 0.0003153774 Magnitude of difference = 0.0000207614 Angle between gradients (degrees)= 3.6463 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 234 Maximum DWI gradient std dev = 1.195189555 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24909 NET REACTION COORDINATE UP TO THIS POINT = 15.21356 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001274 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230354 0.693645 0.284966 2 6 0 -0.340913 1.409490 -0.511933 3 6 0 -0.340521 -1.409610 -0.511809 4 6 0 -1.230200 -0.693932 0.284996 5 6 0 1.467038 0.698540 0.242216 6 1 0 2.038444 1.238416 -0.528574 7 1 0 1.338639 1.238403 1.192383 8 6 0 1.467257 -0.698150 0.241992 9 1 0 2.038773 -1.237574 -0.529036 10 1 0 1.339358 -1.238322 1.192059 11 1 0 -0.241327 -2.495428 -0.371398 12 1 0 -0.242026 2.495352 -0.371675 13 1 0 -0.076656 -1.051498 -1.519694 14 1 0 -0.076773 1.051253 -1.519706 15 1 0 -1.822565 -1.225610 1.046713 16 1 0 -1.822892 1.225219 1.046621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392331 0.000000 3 C 2.418746 2.819100 0.000000 4 C 1.387577 2.418742 1.392344 0.000000 5 C 2.697735 2.083958 2.877520 3.035771 0.000000 6 H 3.412281 2.385557 3.559747 3.883285 1.100948 7 H 2.778469 2.398928 3.568728 3.340090 1.100344 8 C 3.035794 2.877504 2.083856 2.697804 1.396689 9 H 3.883220 3.559515 2.385568 3.412386 2.161075 10 H 3.340468 3.569006 2.398853 2.778804 2.161004 11 H 3.402818 3.908715 1.099343 2.157339 3.673753 12 H 2.157340 1.099339 3.908717 3.402828 2.554661 13 H 2.762850 2.672429 1.101682 2.171503 2.924029 14 H 2.171515 1.101686 2.672316 2.762792 2.368993 15 H 2.148142 3.401239 2.158542 1.101722 3.895004 16 H 1.101721 2.158542 3.401242 2.148137 3.427550 6 7 8 9 10 6 H 0.000000 7 H 1.857799 0.000000 8 C 2.161091 2.161023 0.000000 9 H 2.475990 3.095793 1.100951 0.000000 10 H 3.095727 2.476725 1.100350 1.857780 0.000000 11 H 4.377630 4.345480 2.554548 2.608812 2.554070 12 H 2.608648 2.554348 3.673784 4.377389 4.345843 13 H 3.271035 3.821265 2.368979 2.343302 3.064898 14 H 2.343398 3.064938 2.923700 3.270427 3.821158 15 H 4.843588 4.010710 3.427641 4.170499 3.165287 16 H 4.170290 3.164916 3.895106 4.843603 4.011235 11 12 13 14 15 11 H 0.000000 12 H 4.990780 0.000000 13 H 1.852198 3.731680 0.000000 14 H 3.731573 1.852216 2.102751 0.000000 15 H 2.474629 4.284330 3.108852 3.849469 0.000000 16 H 4.284313 2.474659 3.849513 3.108895 2.450829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3907545 3.8934003 2.4705936 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 142.3004748241 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.008658 -0.000004 -0.001081 Rot= 0.999919 -0.000001 -0.012709 -0.000001 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110498314627 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-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 -0.001722212 -0.004128637 0.002140889 2 6 0.014334437 -0.003616182 0.003137831 3 6 0.014323518 0.003619998 0.003134730 4 6 -0.001703740 0.004124880 0.002152033 5 6 -0.012844095 0.006972081 -0.005242016 6 1 0.000736005 -0.000388511 0.000532146 7 1 0.000872793 -0.000393904 0.000127425 8 6 -0.012831168 -0.006977124 -0.005228981 9 1 0.000735648 0.000388865 0.000530884 10 1 0.000865779 0.000393635 0.000125330 11 1 0.000203674 0.000195512 0.000145785 12 1 0.000204111 -0.000195325 0.000145682 13 1 -0.001118529 -0.000423681 -0.000299458 14 1 -0.001123909 0.000427333 -0.000297492 15 1 -0.000466965 -0.000171402 -0.000552961 16 1 -0.000465347 0.000172463 -0.000551827 ------------------------------------------------------------------- Cartesian Forces: Max 0.014334437 RMS 0.004554122 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 = 0.000011390 at pt 45 Maximum DWI gradient std dev = 0.024759577 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232264 0.688839 0.287384 2 6 0 -0.324376 1.405331 -0.507933 3 6 0 -0.323993 -1.405446 -0.507817 4 6 0 -1.232095 -0.689128 0.287425 5 6 0 1.452015 0.706182 0.236050 6 1 0 2.050300 1.234448 -0.523021 7 1 0 1.350447 1.234414 1.196519 8 6 0 1.452247 -0.705797 0.235839 9 1 0 2.050623 -1.233606 -0.523482 10 1 0 1.351106 -1.234335 1.196187 11 1 0 -0.238709 -2.493226 -0.369385 12 1 0 -0.239399 2.493150 -0.369650 13 1 0 -0.091246 -1.056357 -1.527098 14 1 0 -0.091403 1.056136 -1.527126 15 1 0 -1.829616 -1.228414 1.039331 16 1 0 -1.829932 1.228026 1.039243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403620 0.000000 3 C 2.417298 2.810777 0.000000 4 C 1.377967 2.417293 1.403627 0.000000 5 C 2.684826 2.048874 2.857712 3.025554 0.000000 6 H 3.424860 2.380864 3.550569 3.889869 1.101452 7 H 2.791877 2.395705 3.560531 3.346042 1.100839 8 C 3.025601 2.857699 2.048795 2.684889 1.411978 9 H 3.889812 3.550331 2.380877 3.424947 2.167486 10 H 3.346389 3.560772 2.395593 2.792137 2.167407 11 H 3.397651 3.901958 1.099864 2.161708 3.668965 12 H 2.161715 1.099861 3.901961 3.397659 2.533971 13 H 2.764050 2.674500 1.102257 2.174601 2.932045 14 H 2.174606 1.102256 2.674411 2.764004 2.369260 15 H 2.144321 3.405346 2.166081 1.101464 3.893203 16 H 1.101464 2.166077 3.405352 2.144323 3.418862 6 7 8 9 10 6 H 0.000000 7 H 1.856505 0.000000 8 C 2.167506 2.167415 0.000000 9 H 2.468054 3.088652 1.101455 0.000000 10 H 3.088598 2.468750 1.100841 1.856498 0.000000 11 H 4.377067 4.344280 2.533876 2.617523 2.561900 12 H 2.617360 2.562209 3.668997 4.376822 4.344617 13 H 3.292745 3.839818 2.369221 2.371975 3.086801 14 H 2.372111 3.086901 2.931775 3.292186 3.839729 15 H 4.853903 4.025299 3.418969 4.183140 3.184593 16 H 4.182931 3.184272 3.893305 4.853911 4.025774 11 12 13 14 15 11 H 0.000000 12 H 4.986375 0.000000 13 H 1.851118 3.736393 0.000000 14 H 3.736312 1.851125 2.112492 0.000000 15 H 2.472895 4.285330 3.104528 3.850617 0.000000 16 H 4.285316 2.472916 3.850655 3.104558 2.456440 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): 4.4024944 3.9267756 2.4853764 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 142.3866274822 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000187 0.000001 -0.000131 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106939700287 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=3.72D-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=9.35D-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=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.92D-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=6.92D-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 -0.002904274 -0.007072564 0.003962894 2 6 0.028404046 -0.007515171 0.007060479 3 6 0.028398703 0.007523607 0.007053421 4 6 -0.002896911 0.007071209 0.003968814 5 6 -0.025960940 0.012823457 -0.010737445 6 1 0.001511744 -0.000707283 0.000928874 7 1 0.001626403 -0.000690985 0.000359777 8 6 -0.025953367 -0.012830738 -0.010728796 9 1 0.001510666 0.000706620 0.000928931 10 1 0.001624904 0.000691380 0.000360920 11 1 0.000418478 0.000378588 0.000311342 12 1 0.000419095 -0.000378494 0.000312388 13 1 -0.002075088 -0.000780378 -0.000743630 14 1 -0.002076697 0.000781092 -0.000743721 15 1 -0.001023371 -0.000400153 -0.001147220 16 1 -0.001023392 0.000399814 -0.001147026 ------------------------------------------------------------------- Cartesian Forces: Max 0.028404046 RMS 0.009027617 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 = 0.000011172 at pt 13 Maximum DWI gradient std dev = 0.012718290 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233888 0.684792 0.289677 2 6 0 -0.307758 1.400954 -0.503615 3 6 0 -0.307378 -1.401065 -0.503503 4 6 0 -1.233717 -0.685082 0.289720 5 6 0 1.436733 0.713502 0.229694 6 1 0 2.061188 1.229956 -0.517398 7 1 0 1.361278 1.230006 1.199754 8 6 0 1.436968 -0.713122 0.229487 9 1 0 2.061503 -1.229118 -0.517858 10 1 0 1.361932 -1.229920 1.199426 11 1 0 -0.235683 -2.490765 -0.367119 12 1 0 -0.236370 2.490690 -0.367378 13 1 0 -0.105057 -1.061316 -1.533234 14 1 0 -0.105221 1.061096 -1.533265 15 1 0 -1.837122 -1.231446 1.031282 16 1 0 -1.837439 1.231054 1.031195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414184 0.000000 3 C 2.416268 2.802019 0.000000 4 C 1.369873 2.416263 1.414192 0.000000 5 C 2.671449 2.013351 2.837409 3.015119 0.000000 6 H 3.436001 2.375150 3.540136 3.895536 1.102186 7 H 2.803638 2.390893 3.550778 3.351077 1.101584 8 C 3.015171 2.837397 2.013277 2.671511 1.426624 9 H 3.895480 3.539898 2.375156 3.436078 2.173233 10 H 3.351425 3.551016 2.390785 2.803891 2.173216 11 H 3.392927 3.894779 1.100540 2.165179 3.663399 12 H 2.165186 1.100537 3.894782 3.392934 2.512800 13 H 2.765168 2.676561 1.103046 2.176830 2.938539 14 H 2.176835 1.103043 2.676474 2.765125 2.367798 15 H 2.141456 3.409456 2.173580 1.101147 3.891464 16 H 1.101147 2.173575 3.409463 2.141458 3.410347 6 7 8 9 10 6 H 0.000000 7 H 1.854315 0.000000 8 C 2.173255 2.173221 0.000000 9 H 2.459074 3.080226 1.102189 0.000000 10 H 3.080168 2.459926 1.101587 1.854310 0.000000 11 H 4.375153 4.341602 2.512711 2.625174 2.568301 12 H 2.625020 2.568600 3.663429 4.374909 4.341934 13 H 3.312773 3.856101 2.367756 2.398568 3.106110 14 H 2.398714 3.106210 2.938280 3.312224 3.856021 15 H 4.863509 4.039416 3.410454 4.195130 3.203470 16 H 4.194929 3.203154 3.891567 4.863513 4.039885 11 12 13 14 15 11 H 0.000000 12 H 4.981455 0.000000 13 H 1.849382 3.740750 0.000000 14 H 3.740673 1.849386 2.122412 0.000000 15 H 2.471035 4.286368 3.099312 3.851250 0.000000 16 H 4.286355 2.471054 3.851286 3.099342 2.462500 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): 4.4154845 3.9620912 2.5005366 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 142.4905678432 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000138 0.000000 -0.000132 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101287803240 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=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-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 -0.003318959 -0.008224681 0.005143436 2 6 0.039567669 -0.010909068 0.010756917 3 6 0.039563356 0.010921582 0.010748433 4 6 -0.003313318 0.008223259 0.005147538 5 6 -0.036698240 0.016804000 -0.015403706 6 1 0.001941253 -0.001014342 0.001215926 7 1 0.002025261 -0.000988368 0.000412760 8 6 -0.036692149 -0.016814982 -0.015393698 9 1 0.001939562 0.001013380 0.001215888 10 1 0.002025113 0.000989792 0.000413549 11 1 0.000665009 0.000548710 0.000484875 12 1 0.000665625 -0.000548539 0.000485987 13 1 -0.002669813 -0.001036524 -0.000907289 14 1 -0.002670690 0.001036470 -0.000907895 15 1 -0.001514699 -0.000612777 -0.001706404 16 1 -0.001514980 0.000612089 -0.001706318 ------------------------------------------------------------------- Cartesian Forces: Max 0.039567669 RMS 0.012580786 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 = 0.000013823 at pt 28 Maximum DWI gradient std dev = 0.007643758 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74833 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235146 0.681542 0.291772 2 6 0 -0.291082 1.396295 -0.498861 3 6 0 -0.290703 -1.396400 -0.498753 4 6 0 -1.234972 -0.681832 0.291816 5 6 0 1.421136 0.720335 0.223107 6 1 0 2.070714 1.225041 -0.511898 7 1 0 1.370733 1.225187 1.201993 8 6 0 1.421373 -0.719959 0.222904 9 1 0 2.071020 -1.224208 -0.512358 10 1 0 1.371389 -1.225095 1.201670 11 1 0 -0.232047 -2.488001 -0.364513 12 1 0 -0.232730 2.487927 -0.364766 13 1 0 -0.117721 -1.066164 -1.537974 14 1 0 -0.117889 1.065943 -1.538008 15 1 0 -1.844970 -1.234708 1.022553 16 1 0 -1.845289 1.234313 1.022466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423808 0.000000 3 C 2.415521 2.792696 0.000000 4 C 1.363374 2.415515 1.423816 0.000000 5 C 2.657452 1.977334 2.816388 3.004280 0.000000 6 H 3.445285 2.368033 3.528232 3.899960 1.103138 7 H 2.813300 2.384075 3.539157 3.354824 1.102559 8 C 3.004336 2.816377 1.977262 2.657512 1.440293 9 H 3.899902 3.527994 2.368031 3.445353 2.178188 10 H 3.355175 3.539393 2.383974 2.813553 2.178246 11 H 3.388645 3.887068 1.101387 2.167689 3.656737 12 H 2.167696 1.101384 3.887070 3.388652 2.491034 13 H 2.766059 2.678341 1.104065 2.178094 2.942968 14 H 2.178100 1.104062 2.678255 2.766017 2.364226 15 H 2.139612 3.413422 2.180886 1.100793 3.889570 16 H 1.100793 2.180880 3.413429 2.139614 3.401864 6 7 8 9 10 6 H 0.000000 7 H 1.851323 0.000000 8 C 2.178211 2.178250 0.000000 9 H 2.449249 3.070658 1.103141 0.000000 10 H 3.070592 2.450283 1.102562 1.851318 0.000000 11 H 4.371626 4.337120 2.490950 2.631188 2.572715 12 H 2.631043 2.573003 3.656767 4.371384 4.337448 13 H 3.330421 3.869523 2.364183 2.422283 3.122235 14 H 2.422436 3.122332 2.942717 3.329875 3.869449 15 H 4.872114 4.052657 3.401970 4.206073 3.221357 16 H 4.205882 3.221042 3.889673 4.872114 4.053124 11 12 13 14 15 11 H 0.000000 12 H 4.975928 0.000000 13 H 1.847080 3.744490 0.000000 14 H 3.744415 1.847085 2.132107 0.000000 15 H 2.469052 4.287422 3.093234 3.851270 0.000000 16 H 4.287410 2.469070 3.851304 3.093265 2.469021 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): 4.4303400 4.0000603 2.5163942 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 142.6181731645 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000084 0.000000 -0.000136 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) = 0.940829532344E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-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=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-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 -0.002965879 -0.007909601 0.005619974 2 6 0.047508410 -0.013781213 0.014136562 3 6 0.047504344 0.013796474 0.014127383 4 6 -0.002960769 0.007908189 0.005623029 5 6 -0.044803468 0.018719986 -0.019088247 6 1 0.002001432 -0.001277257 0.001369628 7 1 0.002066266 -0.001246250 0.000300847 8 6 -0.044798468 -0.018733466 -0.019077240 9 1 0.001999367 0.001276000 0.001369488 10 1 0.002066701 0.001248050 0.000301804 11 1 0.000952343 0.000716703 0.000664999 12 1 0.000952959 -0.000716429 0.000666109 13 1 -0.002877887 -0.001176425 -0.000814570 14 1 -0.002878523 0.001176145 -0.000815164 15 1 -0.001883182 -0.000789018 -0.002192337 16 1 -0.001883644 0.000788111 -0.002192264 ------------------------------------------------------------------- Cartesian Forces: Max 0.047508410 RMS 0.015146777 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 = 0.000011771 at pt 45 Maximum DWI gradient std dev = 0.005163217 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99774 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236018 0.679002 0.293651 2 6 0 -0.274396 1.391358 -0.493660 3 6 0 -0.274019 -1.391458 -0.493554 4 6 0 -1.235843 -0.679293 0.293697 5 6 0 1.405254 0.726632 0.216299 6 1 0 2.078617 1.219802 -0.506700 7 1 0 1.378568 1.220044 1.203207 8 6 0 1.405493 -0.726261 0.216101 9 1 0 2.078914 -1.218974 -0.507161 10 1 0 1.379226 -1.219944 1.202888 11 1 0 -0.227698 -2.484929 -0.361532 12 1 0 -0.228380 2.484856 -0.361782 13 1 0 -0.128957 -1.070766 -1.541279 14 1 0 -0.129127 1.070544 -1.541315 15 1 0 -1.853005 -1.238165 1.013193 16 1 0 -1.853325 1.237766 1.013107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432489 0.000000 3 C 2.414941 2.782816 0.000000 4 C 1.358295 2.414934 1.432497 0.000000 5 C 2.642834 1.940909 2.794666 2.992993 0.000000 6 H 3.452511 2.359295 3.514790 3.902927 1.104247 7 H 2.820652 2.375078 3.525618 3.357057 1.103700 8 C 2.993051 2.794655 1.940839 2.642892 1.452894 9 H 3.902869 3.514554 2.359286 3.452570 2.182337 10 H 3.357411 3.525853 2.374984 2.820907 2.182474 11 H 3.384735 3.878819 1.102386 2.169332 3.648911 12 H 2.169340 1.102382 3.878821 3.384741 2.468661 13 H 2.766630 2.679685 1.105266 2.178436 2.945085 14 H 2.178443 1.105263 2.679599 2.766590 2.358349 15 H 2.138678 3.417163 2.187918 1.100410 3.887379 16 H 1.100410 2.187911 3.417171 2.138680 3.393302 6 7 8 9 10 6 H 0.000000 7 H 1.847662 0.000000 8 C 2.182361 2.182477 0.000000 9 H 2.438776 3.060172 1.104251 0.000000 10 H 3.060098 2.439988 1.103704 1.847656 0.000000 11 H 4.366371 4.330741 2.468580 2.635206 2.574840 12 H 2.635070 2.575116 3.648939 4.366130 4.331065 13 H 3.345212 3.879774 2.358305 2.442552 3.134856 14 H 2.442711 3.134948 2.944839 3.344669 3.879705 15 H 4.879480 4.064721 3.393406 4.215665 3.237843 16 H 4.215484 3.237528 3.887482 4.879477 4.065187 11 12 13 14 15 11 H 0.000000 12 H 4.969785 0.000000 13 H 1.844291 3.747472 0.000000 14 H 3.747398 1.844296 2.141310 0.000000 15 H 2.466964 4.288455 3.086372 3.850637 0.000000 16 H 4.288444 2.466982 3.850669 3.086405 2.475931 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): 4.4472871 4.0409101 2.5330652 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 142.7716786512 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000031 0.000000 -0.000144 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857902799637E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-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=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-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 -0.002129071 -0.006875153 0.005607247 2 6 0.052957478 -0.016172074 0.017176257 3 6 0.052953317 0.016189177 0.017166563 4 6 -0.002124035 0.006873869 0.005609611 5 6 -0.050811228 0.019184905 -0.021956168 6 1 0.001799798 -0.001480077 0.001402795 7 1 0.001853406 -0.001448908 0.000097249 8 6 -0.050807171 -0.019200168 -0.021944177 9 1 0.001797554 0.001478534 0.001402628 10 1 0.001854072 0.001450888 0.000098331 11 1 0.001257924 0.000872549 0.000843424 12 1 0.001258553 -0.000872171 0.000844534 13 1 -0.002796908 -0.001219694 -0.000572409 14 1 -0.002797447 0.001219386 -0.000572968 15 1 -0.002132820 -0.000927878 -0.002601492 16 1 -0.002133422 0.000926813 -0.002601427 ------------------------------------------------------------------- Cartesian Forces: Max 0.052957478 RMS 0.016972688 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 = 0.000008687 at pt 45 Maximum DWI gradient std dev = 0.003851863 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24715 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236517 0.677051 0.295317 2 6 0 -0.257751 1.386172 -0.488029 3 6 0 -0.257375 -1.386267 -0.487926 4 6 0 -1.236340 -0.677342 0.295363 5 6 0 1.389138 0.732396 0.209296 6 1 0 2.084777 1.214348 -0.501950 7 1 0 1.384677 1.214668 1.203446 8 6 0 1.389378 -0.732030 0.209102 9 1 0 2.085066 -1.213525 -0.502412 10 1 0 1.385337 -1.214562 1.203131 11 1 0 -0.222619 -2.481572 -0.358174 12 1 0 -0.223298 2.481501 -0.358420 13 1 0 -0.138608 -1.075035 -1.543208 14 1 0 -0.138779 1.074812 -1.543246 15 1 0 -1.861079 -1.241771 1.003269 16 1 0 -1.861403 1.241368 1.003183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440301 0.000000 3 C 2.414429 2.772439 0.000000 4 C 1.354393 2.414421 1.440309 0.000000 5 C 2.627647 1.904187 2.772338 2.981259 0.000000 6 H 3.457646 2.348862 3.499867 3.904359 1.105469 7 H 2.825666 2.363910 3.510262 3.357685 1.104962 8 C 2.981319 2.772328 1.904119 2.627704 1.464426 9 H 3.904300 3.499632 2.348846 3.457698 2.185739 10 H 3.358041 3.510495 2.363823 2.825923 2.185948 11 H 3.381115 3.870083 1.103512 2.170251 3.639969 12 H 2.170259 1.103508 3.870085 3.381120 2.445735 13 H 2.766836 2.680511 1.106612 2.177962 2.944840 14 H 2.177970 1.106609 2.680424 2.766797 2.350146 15 H 2.138493 3.420632 2.194633 1.100005 3.884797 16 H 1.100005 2.194625 3.420640 2.138495 3.384572 6 7 8 9 10 6 H 0.000000 7 H 1.843507 0.000000 8 C 2.185763 2.185950 0.000000 9 H 2.427873 3.049036 1.105473 0.000000 10 H 3.048954 2.429230 1.104965 1.843502 0.000000 11 H 4.359424 4.322529 2.445656 2.637074 2.574590 12 H 2.636947 2.574854 3.639998 4.359185 4.322849 13 H 3.356923 3.886804 2.350102 2.459098 3.143923 14 H 2.459262 3.144010 2.944599 3.356384 3.886740 15 H 4.885488 4.075426 3.384673 4.223735 3.252677 16 H 4.223564 3.252360 3.884899 4.885482 4.075891 11 12 13 14 15 11 H 0.000000 12 H 4.963073 0.000000 13 H 1.841117 3.749646 0.000000 14 H 3.749573 1.841122 2.149847 0.000000 15 H 2.464790 4.289438 3.078840 3.849366 0.000000 16 H 4.289428 2.464808 3.849397 3.078875 2.483140 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): 4.4663644 4.0846495 2.5505718 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 142.9512476085 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000017 0.000000 -0.000155 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) = 0.767332748836E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074016 -0.005665935 0.005322215 2 6 0.056642597 -0.018112455 0.019847467 3 6 0.056638035 0.018130715 0.019837332 4 6 -0.001068905 0.005664840 0.005324096 5 6 -0.055247780 0.018819301 -0.024181491 6 1 0.001446219 -0.001624045 0.001344639 7 1 0.001494901 -0.001598582 -0.000139265 8 6 -0.055244416 -0.018835784 -0.024168571 9 1 0.001443941 0.001622250 0.001344511 10 1 0.001495606 0.001600627 -0.000138096 11 1 0.001556725 0.001007650 0.001012117 12 1 0.001557374 -0.001007178 0.001013235 13 1 -0.002534634 -0.001196968 -0.000266094 14 1 -0.002535139 0.001196739 -0.000266608 15 1 -0.002284896 -0.001033553 -0.002942770 16 1 -0.002285612 0.001032377 -0.002942716 ------------------------------------------------------------------- Cartesian Forces: Max 0.056642597 RMS 0.018281988 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 = 0.000006263 at pt 45 Maximum DWI gradient std dev = 0.002896137 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49657 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236671 0.675560 0.296782 2 6 0 -0.241184 1.380781 -0.482008 3 6 0 -0.240810 -1.380870 -0.481909 4 6 0 -1.236493 -0.675852 0.296829 5 6 0 1.372846 0.737661 0.202130 6 1 0 2.089210 1.208774 -0.497743 7 1 0 1.389089 1.209141 1.202814 8 6 0 1.373086 -0.737299 0.201939 9 1 0 2.089491 -1.207958 -0.498204 10 1 0 1.389752 -1.209028 1.202503 11 1 0 -0.216848 -2.477977 -0.354457 12 1 0 -0.217525 2.477907 -0.354699 13 1 0 -0.146641 -1.078933 -1.543888 14 1 0 -0.146814 1.078709 -1.543928 15 1 0 -1.869082 -1.245486 0.992844 16 1 0 -1.869408 1.245079 0.992758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447357 0.000000 3 C 2.413919 2.761651 0.000000 4 C 1.351412 2.413911 1.447366 0.000000 5 C 2.611971 1.867282 2.749539 2.969113 0.000000 6 H 3.460791 2.336787 3.483604 3.904288 1.106773 7 H 2.828466 2.350719 3.493282 3.356738 1.106313 8 C 2.969175 2.749530 1.867215 2.612027 1.474960 9 H 3.904229 3.483372 2.336764 3.460836 2.188488 10 H 3.357097 3.493514 2.350639 2.828725 2.188751 11 H 3.377713 3.860942 1.104745 2.170599 3.630047 12 H 2.170608 1.104741 3.860943 3.377718 2.422352 13 H 2.766673 2.680806 1.108076 2.176807 2.942351 14 H 2.176816 1.108073 2.680718 2.766635 2.339743 15 H 2.138893 3.423816 2.201021 1.099585 3.881777 16 H 1.099586 2.201013 3.423825 2.138895 3.375614 6 7 8 9 10 6 H 0.000000 7 H 1.839039 0.000000 8 C 2.188513 2.188753 0.000000 9 H 2.416732 3.037498 1.106777 0.000000 10 H 3.037408 2.418169 1.106316 1.839033 0.000000 11 H 4.350927 4.312652 2.422277 2.636819 2.572065 12 H 2.636700 2.572318 3.630074 4.350691 4.312969 13 H 3.365569 3.890774 2.339700 2.471920 3.149618 14 H 2.472089 3.149699 2.942114 3.365033 3.890714 15 H 4.890124 4.084723 3.375713 4.230240 3.265775 16 H 4.230079 3.265458 3.881879 4.890116 4.085187 11 12 13 14 15 11 H 0.000000 12 H 4.955883 0.000000 13 H 1.837661 3.751040 0.000000 14 H 3.750968 1.837667 2.157642 0.000000 15 H 2.462545 4.290357 3.070757 3.847505 0.000000 16 H 4.290347 2.462564 3.847535 3.070795 2.490564 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): 4.4874668 4.1311313 2.5688637 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 143.1554876307 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000060 0.000000 -0.000169 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) = 0.671361846455E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029641 -0.004544720 0.004905510 2 6 0.059007802 -0.019613256 0.022112896 3 6 0.059002506 0.019632088 0.022102321 4 6 0.000034838 0.004543833 0.004907027 5 6 -0.058426720 0.018015561 -0.025864797 6 1 0.001022062 -0.001717481 0.001224652 7 1 0.001073086 -0.001704182 -0.000372356 8 6 -0.058423658 -0.018032740 -0.025851004 9 1 0.001019853 0.001715478 0.001224611 10 1 0.001073719 0.001706215 -0.000371122 11 1 0.001829689 0.001117215 0.001165789 12 1 0.001830369 -0.001116665 0.001166922 13 1 -0.002174746 -0.001135374 0.000050989 14 1 -0.002175239 0.001135280 0.000050531 15 1 -0.002361198 -0.001111361 -0.003226003 16 1 -0.002362005 0.001110110 -0.003225967 ------------------------------------------------------------------- Cartesian Forces: Max 0.059007802 RMS 0.019198540 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002231202 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74600 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236518 0.674419 0.298068 2 6 0 -0.224726 1.375230 -0.475644 3 6 0 -0.224353 -1.375314 -0.475548 4 6 0 -1.236338 -0.674710 0.298115 5 6 0 1.356428 0.742478 0.194830 6 1 0 2.092021 1.203148 -0.494122 7 1 0 1.391928 1.203513 1.201437 8 6 0 1.356669 -0.742121 0.194643 9 1 0 2.092295 -1.202338 -0.494584 10 1 0 1.392593 -1.203393 1.201130 11 1 0 -0.210454 -2.474191 -0.350401 12 1 0 -0.211128 2.474123 -0.350639 13 1 0 -0.153126 -1.082466 -1.543477 14 1 0 -0.153301 1.082242 -1.543518 15 1 0 -1.876944 -1.249281 0.981954 16 1 0 -1.877272 1.248870 0.981868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453785 0.000000 3 C 2.413372 2.750544 0.000000 4 C 1.349129 2.413363 1.453793 0.000000 5 C 2.595893 1.830289 2.726410 2.956607 0.000000 6 H 3.462123 2.323203 3.466179 3.902816 1.108138 7 H 2.829266 2.335735 3.474908 3.354325 1.107733 8 C 2.956671 2.726403 1.830224 2.595947 1.484598 9 H 3.902757 3.465949 2.323175 3.462162 2.190685 10 H 3.354686 3.475138 2.335662 2.829526 2.190972 11 H 3.374472 3.851484 1.106068 2.170517 3.619303 12 H 2.170526 1.106064 3.851486 3.374477 2.398617 13 H 2.766165 2.680609 1.109642 2.175104 2.937836 14 H 2.175114 1.109639 2.680521 2.766128 2.327353 15 H 2.139735 3.426730 2.207092 1.099156 3.878319 16 H 1.099156 2.207084 3.426740 2.139738 3.366405 6 7 8 9 10 6 H 0.000000 7 H 1.834407 0.000000 8 C 2.190710 2.190974 0.000000 9 H 2.405486 3.025743 1.108142 0.000000 10 H 3.025643 2.406905 1.107736 1.834401 0.000000 11 H 4.341068 4.301318 2.398544 2.634587 2.567477 12 H 2.634475 2.567719 3.619330 4.340835 4.301631 13 H 3.371329 3.891971 2.327311 2.481222 3.152259 14 H 2.481395 3.152335 2.937603 3.370797 3.891915 15 H 4.893454 4.092663 3.366500 4.235236 3.277196 16 H 4.235083 3.276879 3.878421 4.893444 4.093127 11 12 13 14 15 11 H 0.000000 12 H 4.948314 0.000000 13 H 1.834016 3.751740 0.000000 14 H 3.751668 1.834022 2.164708 0.000000 15 H 2.460237 4.291211 3.062218 3.845121 0.000000 16 H 4.291202 2.460256 3.845150 3.062257 2.498151 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): 4.5104161 4.1801319 2.5878512 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 143.3822388305 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.571782088679E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086805 -0.003597514 0.004433817 2 6 0.060223935 -0.020653327 0.023915068 3 6 0.060217523 0.020672176 0.023904012 4 6 0.001092023 0.003596828 0.004435059 5 6 -0.060445947 0.016961284 -0.027028622 6 1 0.000581794 -0.001769319 0.001066243 7 1 0.000643457 -0.001774663 -0.000581412 8 6 -0.060442716 -0.016978641 -0.027014011 9 1 0.000579726 0.001767161 0.001066323 10 1 0.000643962 0.001776643 -0.000580126 11 1 0.002064141 0.001197892 0.001301514 12 1 0.002064854 -0.001197287 0.001302665 13 1 -0.001774767 -0.001055012 0.000348233 14 1 -0.001775253 0.001055075 0.000347845 15 1 -0.002379329 -0.001165900 -0.003458310 16 1 -0.002380207 0.001164605 -0.003458298 ------------------------------------------------------------------- Cartesian Forces: Max 0.060445947 RMS 0.019758810 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 = 0.000004839 at pt 19 Maximum DWI gradient std dev = 0.001777572 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99543 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236093 0.673535 0.299198 2 6 0 -0.208397 1.369565 -0.468982 3 6 0 -0.208025 -1.369644 -0.468888 4 6 0 -1.235912 -0.673827 0.299246 5 6 0 1.339927 0.746896 0.187422 6 1 0 2.093361 1.197503 -0.491096 7 1 0 1.393364 1.197797 1.199437 8 6 0 1.340170 -0.746544 0.187239 9 1 0 2.093629 -1.196700 -0.491557 10 1 0 1.394030 -1.197671 1.199135 11 1 0 -0.203498 -2.470262 -0.346017 12 1 0 -0.204170 2.470196 -0.346251 13 1 0 -0.158192 -1.085675 -1.542132 14 1 0 -0.158368 1.085451 -1.542175 15 1 0 -1.884644 -1.253150 0.970597 16 1 0 -1.884976 1.252734 0.970511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459698 0.000000 3 C 2.412770 2.739208 0.000000 4 C 1.347362 2.412760 1.459706 0.000000 5 C 2.579487 1.793290 2.703080 2.943791 0.000000 6 H 3.461845 2.308286 3.447769 3.900073 1.109547 7 H 2.828307 2.319216 3.455360 3.350584 1.109208 8 C 2.943856 2.703072 1.793227 2.579540 1.493439 9 H 3.900015 3.447542 2.308253 3.461878 2.192406 10 H 3.350947 3.455587 2.319150 2.828569 2.192676 11 H 3.371352 3.841798 1.107465 2.170120 3.607883 12 H 2.170129 1.107461 3.841799 3.371356 2.374617 13 H 2.765355 2.679995 1.111294 2.172964 2.931558 14 H 2.172975 1.111290 2.679907 2.765319 2.313226 15 H 2.140914 3.429406 2.212858 1.098718 3.874456 16 H 1.098718 2.212850 3.429417 2.140916 3.356948 6 7 8 9 10 6 H 0.000000 7 H 1.829726 0.000000 8 C 2.192431 2.192678 0.000000 9 H 2.394203 3.013876 1.109552 0.000000 10 H 3.013768 2.395468 1.109211 1.829720 0.000000 11 H 4.330024 4.288712 2.374547 2.630576 2.561069 12 H 2.630471 2.561301 3.607909 4.329794 4.289022 13 H 3.374473 3.890729 2.313185 2.487314 3.152218 14 H 2.487490 3.152290 2.931330 3.373945 3.890677 15 H 4.895587 4.099371 3.357041 4.238836 3.287098 16 H 4.238692 3.286782 3.874557 4.895576 4.099833 11 12 13 14 15 11 H 0.000000 12 H 4.940458 0.000000 13 H 1.830253 3.751861 0.000000 14 H 3.751790 1.830259 2.171126 0.000000 15 H 2.457862 4.292014 3.053276 3.842279 0.000000 16 H 4.292006 2.457882 3.842306 3.053317 2.505884 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): 4.5350195 4.2314129 2.6074312 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 143.6292111318 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000127 0.000000 -0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470351946062E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-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 0.002044547 -0.002827359 0.003944219 2 6 0.060255891 -0.021173554 0.025169549 3 6 0.060247982 0.021191837 0.025157967 4 6 0.002049688 0.002826850 0.003945248 5 6 -0.061229358 0.015705719 -0.027631220 6 1 0.000160906 -0.001786181 0.000885705 7 1 0.000241260 -0.001816182 -0.000754613 8 6 -0.061225460 -0.015722687 -0.027615860 9 1 0.000159029 0.001783923 0.000885925 10 1 0.000241611 0.001818090 -0.000753282 11 1 0.002251618 0.001245935 0.001417800 12 1 0.002252368 -0.001245301 0.001418971 13 1 -0.001372185 -0.000969589 0.000608154 14 1 -0.001372654 0.000969810 0.000607847 15 1 -0.002352159 -0.001200046 -0.003643196 16 1 -0.002353084 0.001198733 -0.003643214 ------------------------------------------------------------------- Cartesian Forces: Max 0.061229358 RMS 0.019936099 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 = 0.001481869 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24487 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235423 0.672842 0.300196 2 6 0 -0.192211 1.363828 -0.462056 3 6 0 -0.191842 -1.363902 -0.461966 4 6 0 -1.235241 -0.673134 0.300244 5 6 0 1.323378 0.750953 0.179925 6 1 0 2.093391 1.191838 -0.488652 7 1 0 1.393577 1.191976 1.196924 8 6 0 1.323622 -0.750605 0.179747 9 1 0 2.093653 -1.191042 -0.489112 10 1 0 1.394244 -1.191844 1.196626 11 1 0 -0.196015 -2.466229 -0.341286 12 1 0 -0.196684 2.466165 -0.341516 13 1 0 -0.161997 -1.088624 -1.539993 14 1 0 -0.162174 1.088402 -1.540036 15 1 0 -1.892208 -1.257104 0.958710 16 1 0 -1.892543 1.256684 0.958624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465190 0.000000 3 C 2.412111 2.727730 0.000000 4 C 1.345975 2.412100 1.465198 0.000000 5 C 2.562817 1.756351 2.679651 2.930705 0.000000 6 H 3.460151 2.292219 3.428529 3.896186 1.110989 7 H 2.825821 2.301406 3.434819 3.345647 1.110727 8 C 2.930771 2.679643 1.756291 2.562870 1.501558 9 H 3.896129 3.428304 2.292183 3.460180 2.193691 10 H 3.346011 3.435044 2.301347 2.826084 2.193892 11 H 3.368328 3.831963 1.108921 2.169503 3.595897 12 H 2.169512 1.108917 3.831964 3.368331 2.350414 13 H 2.764291 2.679064 1.113019 2.170474 2.923782 14 H 2.170486 1.113016 2.678975 2.764256 2.297609 15 H 2.142358 3.431887 2.218326 1.098274 3.870244 16 H 1.098274 2.218319 3.431899 2.142360 3.347280 6 7 8 9 10 6 H 0.000000 7 H 1.825077 0.000000 8 C 2.193715 2.193893 0.000000 9 H 2.382880 3.001933 1.110993 0.000000 10 H 3.001817 2.383821 1.110730 1.825071 0.000000 11 H 4.317933 4.274968 2.350348 2.624982 2.553067 12 H 2.624882 2.553289 3.595922 4.317707 4.275274 13 H 3.375292 3.887372 2.297569 2.490541 3.149861 14 H 2.490720 3.149927 2.923558 3.374769 3.887323 15 H 4.896649 4.105012 3.347370 4.241184 3.295699 16 H 4.241047 3.295384 3.870345 4.896638 4.105472 11 12 13 14 15 11 H 0.000000 12 H 4.932394 0.000000 13 H 1.826432 3.751543 0.000000 14 H 3.751473 1.826438 2.177025 0.000000 15 H 2.455411 4.292799 3.043934 3.839029 0.000000 16 H 4.292791 2.455432 3.839056 3.043977 2.513788 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): 4.5611073 4.2847603 2.6275040 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 143.8943929067 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000152 0.000000 -0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369080787034E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002868461 -0.002207339 0.003451630 2 6 0.058926167 -0.021078079 0.025764838 3 6 0.058916468 0.021095178 0.025752739 4 6 0.002873400 0.002206972 0.003452488 5 6 -0.060571609 0.014214704 -0.027582370 6 1 -0.000216469 -0.001771134 0.000693248 7 1 -0.000111219 -0.001831016 -0.000884024 8 6 -0.060566631 -0.014230670 -0.027566400 9 1 -0.000218113 0.001768840 0.000693617 10 1 -0.000111026 0.001832846 -0.000882655 11 1 0.002385322 0.001256147 0.001513680 12 1 0.002386107 -0.001255509 0.001514869 13 1 -0.000991274 -0.000888251 0.000819535 14 1 -0.000991709 0.000888619 0.000819321 15 1 -0.002288465 -0.001214382 -0.003780231 16 1 -0.002289412 0.001213077 -0.003780286 ------------------------------------------------------------------- Cartesian Forces: Max 0.060571609 RMS 0.019660643 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= -0.0004735230 Current lowest Hessian eigenvalue = 0.0020902966 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 = 0.001315691 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49432 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234528 0.672288 0.301081 2 6 0 -0.176187 1.358064 -0.454890 3 6 0 -0.175821 -1.358134 -0.454803 4 6 0 -1.234345 -0.672580 0.301129 5 6 0 1.306810 0.754664 0.172349 6 1 0 2.092258 1.186122 -0.486781 7 1 0 1.392732 1.185997 1.193983 8 6 0 1.307055 -0.754320 0.172175 9 1 0 2.092514 -1.185334 -0.487240 10 1 0 1.393400 -1.185859 1.193690 11 1 0 -0.187996 -2.462128 -0.336151 12 1 0 -0.188663 2.462066 -0.336378 13 1 0 -0.164699 -1.091402 -1.537170 14 1 0 -0.164878 1.091181 -1.537214 15 1 0 -1.899711 -1.261176 0.946153 16 1 0 -1.900048 1.260752 0.946067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470330 0.000000 3 C 2.411397 2.716198 0.000000 4 C 1.344867 2.411385 1.470337 0.000000 5 C 2.545930 1.719535 2.656205 2.917374 0.000000 6 H 3.457204 2.275175 3.408584 3.891254 1.112447 7 H 2.821997 2.282520 3.413423 3.339615 1.112281 8 C 2.917443 2.656198 1.719481 2.545982 1.508984 9 H 3.891198 3.408362 2.275139 3.457229 2.194534 10 H 3.339980 3.413644 2.282468 2.822262 2.194599 11 H 3.365391 3.822055 1.110418 2.168745 3.583401 12 H 2.168754 1.110414 3.822057 3.365393 2.326040 13 H 2.763025 2.677938 1.114803 2.167694 2.914747 14 H 2.167707 1.114800 2.677849 2.762991 2.280727 15 H 2.144031 3.434222 2.223483 1.097822 3.865767 16 H 1.097822 2.223477 3.434234 2.144033 3.337470 6 7 8 9 10 6 H 0.000000 7 H 1.820524 0.000000 8 C 2.194558 2.194599 0.000000 9 H 2.371457 2.989886 1.112451 0.000000 10 H 2.989763 2.371856 1.112283 1.820518 0.000000 11 H 4.304878 4.260144 2.325979 2.617968 2.543637 12 H 2.617871 2.543849 3.583425 4.304655 4.260444 13 H 3.374061 3.882182 2.280689 2.491222 3.145503 14 H 2.491402 3.145565 2.914528 3.373542 3.882136 15 H 4.896773 4.109776 3.337558 4.242432 3.303260 16 H 4.242303 3.302946 3.865868 4.896761 4.110234 11 12 13 14 15 11 H 0.000000 12 H 4.924194 0.000000 13 H 1.822602 3.750948 0.000000 14 H 3.750879 1.822607 2.182584 0.000000 15 H 2.452867 4.293612 3.034136 3.835406 0.000000 16 H 4.293605 2.452888 3.835431 3.034181 2.521929 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): 4.5885524 4.3400055 2.6479799 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 144.1762649238 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000173 0.000000 -0.000250 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) = 0.270410757771E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.003527299 -0.001704678 0.002958721 2 6 0.055967332 -0.020240506 0.025567166 3 6 0.055955773 0.020255791 0.025554687 4 6 0.003531907 0.001704409 0.002959463 5 6 -0.058178500 0.012410494 -0.026758281 6 1 -0.000531689 -0.001723261 0.000494751 7 1 -0.000398465 -0.001817226 -0.000962700 8 6 -0.058172227 -0.012424835 -0.026741964 9 1 -0.000533079 0.001720997 0.000495266 10 1 -0.000398419 0.001818979 -0.000961304 11 1 0.002457711 0.001221413 0.001587890 12 1 0.002458531 -0.001220797 0.001589094 13 1 -0.000648732 -0.000817525 0.000973227 14 1 -0.000649119 0.000818018 0.000973114 15 1 -0.002193691 -0.001206714 -0.003864516 16 1 -0.002194632 0.001205442 -0.003864615 ------------------------------------------------------------------- Cartesian Forces: Max 0.058178500 RMS 0.018835345 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 = 0.000007481 at pt 19 Maximum DWI gradient std dev = 0.001271962 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74378 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233414 0.671836 0.301872 2 6 0 -0.160351 1.352327 -0.447489 3 6 0 -0.159989 -1.352393 -0.447406 4 6 0 -1.233229 -0.672128 0.301920 5 6 0 1.290251 0.758012 0.164693 6 1 0 2.090075 1.180296 -0.485492 7 1 0 1.390963 1.179768 1.190682 8 6 0 1.290498 -0.757672 0.164524 9 1 0 2.090327 -1.179516 -0.485949 10 1 0 1.391630 -1.179624 1.190394 11 1 0 -0.179371 -2.457996 -0.330494 12 1 0 -0.180035 2.457936 -0.330716 13 1 0 -0.166448 -1.094129 -1.533739 14 1 0 -0.166628 1.093910 -1.533783 15 1 0 -1.907288 -1.265426 0.932673 16 1 0 -1.907629 1.264998 0.932586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475152 0.000000 3 C 2.410635 2.704720 0.000000 4 C 1.343965 2.410623 1.475159 0.000000 5 C 2.528859 1.682921 2.632806 2.903805 0.000000 6 H 3.453123 2.257312 3.388031 3.885338 1.113905 7 H 2.816972 2.262732 3.391257 3.332537 1.113856 8 C 2.903875 2.632797 1.682873 2.528912 1.515684 9 H 3.885283 3.387811 2.257276 3.453145 2.194873 10 H 3.332902 3.391472 2.262688 2.817237 2.194714 11 H 3.362550 3.812167 1.111937 2.167922 3.570393 12 H 2.167932 1.111933 3.812168 3.362551 2.301503 13 H 2.761615 2.676775 1.116630 2.164660 2.904663 14 H 2.164673 1.116627 2.676688 2.761582 2.262774 15 H 2.145927 3.436462 2.228281 1.097364 3.861133 16 H 1.097364 2.228276 3.436475 2.145929 3.327632 6 7 8 9 10 6 H 0.000000 7 H 1.816127 0.000000 8 C 2.194896 2.194714 0.000000 9 H 2.359812 2.977654 1.113909 0.000000 10 H 2.977523 2.359392 1.113858 1.816122 0.000000 11 H 4.290872 4.244202 2.301447 2.609638 2.532860 12 H 2.609545 2.533062 3.570416 4.290653 4.244497 13 H 3.371013 3.875385 2.262740 2.489617 3.139398 14 H 2.489797 3.139454 2.904448 3.370500 3.875341 15 H 4.896087 4.113880 3.327718 4.242735 3.310083 16 H 4.242613 3.309771 3.861235 4.896074 4.114335 11 12 13 14 15 11 H 0.000000 12 H 4.915932 0.000000 13 H 1.818818 3.750282 0.000000 14 H 3.750214 1.818824 2.188039 0.000000 15 H 2.450206 4.294529 3.023749 3.831419 0.000000 16 H 4.294523 2.450228 3.831443 3.023795 2.530424 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): 4.6172795 4.3970339 2.6687767 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 144.4738633923 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.177319431713E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.003982098 -0.001289363 0.002460432 2 6 0.051068739 -0.018513936 0.024429142 3 6 0.051055639 0.018526825 0.024416618 4 6 0.003986223 0.001289139 0.002461095 5 6 -0.053704710 0.010203752 -0.025016242 6 1 -0.000767467 -0.001637381 0.000293731 7 1 -0.000606815 -0.001768334 -0.000983298 8 6 -0.053697308 -0.010215886 -0.025000049 9 1 -0.000768585 0.001635223 0.000294384 10 1 -0.000606900 0.001770011 -0.000981894 11 1 0.002458131 0.001132639 0.001638065 12 1 0.002458971 -0.001132068 0.001639273 13 1 -0.000358023 -0.000763098 0.001059832 14 1 -0.000358344 0.000763689 0.001059820 15 1 -0.002070373 -0.001171280 -0.003885382 16 1 -0.002071274 0.001170068 -0.003885529 ------------------------------------------------------------------- Cartesian Forces: Max 0.053704710 RMS 0.017349694 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 = 0.001371406 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99323 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232070 0.671461 0.302581 2 6 0 -0.144753 1.346695 -0.439830 3 6 0 -0.144395 -1.346757 -0.439751 4 6 0 -1.231884 -0.671753 0.302630 5 6 0 1.273744 0.760932 0.156945 6 1 0 2.086920 1.174264 -0.484839 7 1 0 1.388372 1.173145 1.187066 8 6 0 1.273993 -0.760596 0.156781 9 1 0 2.087169 -1.173491 -0.485293 10 1 0 1.389039 -1.172995 1.186783 11 1 0 -0.169983 -2.453886 -0.324085 12 1 0 -0.170644 2.453828 -0.324302 13 1 0 -0.167379 -1.096984 -1.529740 14 1 0 -0.167561 1.096767 -1.529784 15 1 0 -1.915173 -1.269943 0.917831 16 1 0 -1.915517 1.269510 0.917743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479653 0.000000 3 C 2.409833 2.693452 0.000000 4 C 1.343214 2.409820 1.479659 0.000000 5 C 2.511636 1.646631 2.609505 2.889979 0.000000 6 H 3.447976 2.238778 3.366949 3.878446 1.115342 7 H 2.810821 2.242182 3.368354 3.324397 1.115440 8 C 2.890052 2.609495 1.646591 2.511690 1.521528 9 H 3.878394 3.366731 2.238743 3.447995 2.194567 10 H 3.324762 3.368564 2.242148 2.811086 2.194067 11 H 3.359841 3.802427 1.113449 2.167118 3.556795 12 H 2.167128 1.113446 3.802429 3.359842 2.276786 13 H 2.760139 2.675814 1.118477 2.161382 2.893717 14 H 2.161395 1.118474 2.675727 2.760107 2.243925 15 H 2.148071 3.438666 2.232617 1.096899 3.856499 16 H 1.096898 2.232614 3.438679 2.148074 3.317958 6 7 8 9 10 6 H 0.000000 7 H 1.811970 0.000000 8 C 2.194586 2.194065 0.000000 9 H 2.347755 2.965097 1.115345 0.000000 10 H 2.964958 2.346140 1.115442 1.811966 0.000000 11 H 4.275854 4.226985 2.276737 2.600025 2.520705 12 H 2.599933 2.520895 3.556817 4.275638 4.227273 13 H 3.366341 3.867154 2.243896 2.485902 3.131727 14 H 2.486081 3.131778 2.893506 3.365834 3.867112 15 H 4.894729 4.117593 3.318043 4.242263 3.316557 16 H 4.242147 3.316248 3.856601 4.894717 4.118046 11 12 13 14 15 11 H 0.000000 12 H 4.907715 0.000000 13 H 1.815157 3.749848 0.000000 14 H 3.749781 1.815162 2.193751 0.000000 15 H 2.447399 4.295666 3.012524 3.827046 0.000000 16 H 4.295661 2.447421 3.827068 3.012571 2.539453 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): 4.6472637 4.4557817 2.6898044 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 144.7867086165 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.933435714131E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.81D-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 0.004174947 -0.000935576 0.001944495 2 6 0.043928292 -0.015745973 0.022203023 3 6 0.043914565 0.015756023 0.022191073 4 6 0.004178434 0.000935327 0.001945113 5 6 -0.046795722 0.007528900 -0.022211584 6 1 -0.000904845 -0.001503362 0.000093517 7 1 -0.000720181 -0.001672322 -0.000937855 8 6 -0.046787886 -0.007538375 -0.022196264 9 1 -0.000905687 0.001501396 0.000094287 10 1 -0.000720380 0.001673920 -0.000936479 11 1 0.002369797 0.000979175 0.001659643 12 1 0.002370632 -0.000978663 0.001660838 13 1 -0.000132751 -0.000731537 0.001068676 14 1 -0.000132994 0.000732190 0.001068753 15 1 -0.001917700 -0.001096967 -0.003823518 16 1 -0.001918521 0.001095845 -0.003823718 ------------------------------------------------------------------- Cartesian Forces: Max 0.046795722 RMS 0.015095600 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 = 0.000010070 at pt 19 Maximum DWI gradient std dev = 0.001682014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24267 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230465 0.671143 0.303211 2 6 0 -0.129495 1.341311 -0.431845 3 6 0 -0.129142 -1.341369 -0.431770 4 6 0 -1.230277 -0.671435 0.303260 5 6 0 1.257371 0.763276 0.149073 6 1 0 2.082819 1.167879 -0.484973 7 1 0 1.385046 1.165892 1.183158 8 6 0 1.257624 -0.762943 0.148914 9 1 0 2.083063 -1.167115 -0.485423 10 1 0 1.385712 -1.165734 1.182881 11 1 0 -0.159527 -2.449897 -0.316472 12 1 0 -0.160184 2.449841 -0.316684 13 1 0 -0.167629 -1.100295 -1.525164 14 1 0 -0.167811 1.100081 -1.525208 15 1 0 -1.923786 -1.274864 0.900827 16 1 0 -1.924134 1.274426 0.900738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483768 0.000000 3 C 2.409007 2.682680 0.000000 4 C 1.342578 2.408993 1.483772 0.000000 5 C 2.494308 1.610896 2.586374 2.875859 0.000000 6 H 3.441777 2.219737 3.345434 3.870529 1.116728 7 H 2.803566 2.221000 3.344715 3.315103 1.117020 8 C 2.875934 2.586361 1.610867 2.494363 1.526219 9 H 3.870479 3.345219 2.219707 3.441794 2.193345 10 H 3.315467 3.344917 2.220975 2.803831 2.192330 11 H 3.357351 3.793082 1.114922 2.166448 3.542430 12 H 2.166458 1.114919 3.793084 3.357350 2.251865 13 H 2.758726 2.675489 1.120316 2.157840 2.882116 14 H 2.157854 1.120314 2.675403 2.758695 2.224365 15 H 2.150531 3.440911 2.236288 1.096434 3.852131 16 H 1.096434 2.236287 3.440924 2.150534 3.308814 6 7 8 9 10 6 H 0.000000 7 H 1.808190 0.000000 8 C 2.193361 2.192328 0.000000 9 H 2.334994 2.952001 1.116731 0.000000 10 H 2.951855 2.331626 1.117021 1.808187 0.000000 11 H 4.259673 4.208150 2.251825 2.589071 2.506970 12 H 2.588979 2.507148 3.542449 4.259461 4.208430 13 H 3.360227 3.857643 2.224340 2.480150 3.122605 14 H 2.480327 3.122650 2.881911 3.359727 3.857603 15 H 4.892885 4.121331 3.308898 4.241243 3.323288 16 H 4.241134 3.322983 3.852233 4.892872 4.121780 11 12 13 14 15 11 H 0.000000 12 H 4.899738 0.000000 13 H 1.811747 3.750193 0.000000 14 H 3.750127 1.811750 2.200376 0.000000 15 H 2.444407 4.297215 2.999999 3.822232 0.000000 16 H 4.297211 2.444430 3.822252 3.000046 2.549291 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): 4.6785061 4.5161982 2.7109080 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 145.1143883081 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = 0.225010832048E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 0.004010539 -0.000619897 0.001387469 2 6 0.034334827 -0.011807009 0.018765005 3 6 0.034322118 0.011814026 0.018754587 4 6 0.004013230 0.000619533 0.001388075 5 6 -0.037153337 0.004404243 -0.018224714 6 1 -0.000920832 -0.001304299 -0.000099670 7 1 -0.000715247 -0.001508881 -0.000819048 8 6 -0.037146412 -0.004410838 -0.018211353 9 1 -0.000921413 0.001302625 -0.000098817 10 1 -0.000715548 0.001510377 -0.000817765 11 1 0.002164641 0.000750308 0.001643863 12 1 0.002165416 -0.000749857 0.001645010 13 1 0.000010350 -0.000732269 0.000988050 14 1 0.000010180 0.000732936 0.000988184 15 1 -0.001728909 -0.000963040 -0.003644315 16 1 -0.001729603 0.000962041 -0.003644562 ------------------------------------------------------------------- Cartesian Forces: Max 0.037153337 RMS 0.011993727 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 = 0.000011090 at pt 19 Maximum DWI gradient std dev = 0.002406190 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49209 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228543 0.670871 0.303729 2 6 0 -0.114827 1.336513 -0.423352 3 6 0 -0.114480 -1.336568 -0.423283 4 6 0 -1.228354 -0.671163 0.303778 5 6 0 1.241362 0.764719 0.141003 6 1 0 2.077739 1.160921 -0.486276 7 1 0 1.381143 1.157594 1.178952 8 6 0 1.241618 -0.764389 0.140851 9 1 0 2.077981 -1.160166 -0.486721 10 1 0 1.381807 -1.157428 1.178683 11 1 0 -0.147426 -2.446273 -0.306632 12 1 0 -0.148079 2.446220 -0.306837 13 1 0 -0.167403 -1.104833 -1.519916 14 1 0 -0.167586 1.104623 -1.519959 15 1 0 -1.934035 -1.280388 0.880034 16 1 0 -1.934386 1.279944 0.879944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487310 0.000000 3 C 2.408213 2.673081 0.000000 4 C 1.342034 2.408199 1.487312 0.000000 5 C 2.477038 1.576291 2.563617 2.861424 0.000000 6 H 3.434495 2.200486 3.323740 3.861473 1.118027 7 H 2.795241 2.199390 3.320375 3.304506 1.118583 8 C 2.861501 2.563602 1.576273 2.477094 1.529108 9 H 3.861425 3.323526 2.200461 3.434511 2.190696 10 H 3.304867 3.320568 2.199377 2.795506 2.188870 11 H 3.355285 3.784726 1.116306 2.166107 3.526979 12 H 2.166116 1.116303 3.784729 3.355283 2.226781 13 H 2.757684 2.676824 1.122100 2.153961 2.870278 14 H 2.153975 1.122098 2.676740 2.757655 2.204420 15 H 2.153429 3.443327 2.238877 1.095998 3.848607 16 H 1.095997 2.238879 3.443341 2.153432 3.301040 6 7 8 9 10 6 H 0.000000 7 H 1.805060 0.000000 8 C 2.190709 2.188867 0.000000 9 H 2.321087 2.938037 1.118029 0.000000 10 H 2.937882 2.315022 1.118583 1.805058 0.000000 11 H 4.242109 4.187044 2.226751 2.576615 2.491151 12 H 2.576521 2.491314 3.526995 4.241901 4.187314 13 H 3.353016 3.847137 2.204402 2.472308 3.112114 14 H 2.472480 3.112152 2.870079 3.352525 3.847098 15 H 4.890923 4.125956 3.301123 4.240135 3.331534 16 H 4.240033 3.331233 3.848709 4.890910 4.126399 11 12 13 14 15 11 H 0.000000 12 H 4.892493 0.000000 13 H 1.808845 3.752588 0.000000 14 H 3.752524 1.808847 2.209456 0.000000 15 H 2.441195 4.299524 2.985225 3.816882 0.000000 16 H 4.299522 2.441218 3.816900 2.985274 2.560332 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): 4.7108759 4.5780231 2.7316398 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 145.4545411194 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000288 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310140887794E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.003314280 -0.000317667 0.000741780 2 6 0.022371482 -0.006669479 0.014080340 3 6 0.022362177 0.006673642 0.014072720 4 6 0.003316047 0.000317076 0.000742397 5 6 -0.024702945 0.001080570 -0.013029316 6 1 -0.000786931 -0.001012527 -0.000270826 7 1 -0.000554245 -0.001242514 -0.000625200 8 6 -0.024698818 -0.001084374 -0.013019279 9 1 -0.000787295 0.001011244 -0.000269945 10 1 -0.000554652 0.001243844 -0.000624120 11 1 0.001792432 0.000440972 0.001572942 12 1 0.001793057 -0.000440578 0.001573984 13 1 0.000049047 -0.000779934 0.000808623 14 1 0.000048913 0.000780562 0.000808756 15 1 -0.001481020 -0.000727883 -0.003281288 16 1 -0.001481528 0.000727045 -0.003281567 ------------------------------------------------------------------- Cartesian Forces: Max 0.024702945 RMS 0.008062549 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 = 0.000011340 at pt 19 Maximum DWI gradient std dev = 0.004251904 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74136 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226306 0.670646 0.303910 2 6 0 -0.101586 1.333414 -0.413834 3 6 0 -0.101245 -1.333467 -0.413769 4 6 0 -1.226117 -0.670939 0.303960 5 6 0 1.226658 0.764524 0.132597 6 1 0 2.071664 1.153148 -0.489875 7 1 0 1.377501 1.147526 1.174328 8 6 0 1.226916 -0.764196 0.132451 9 1 0 2.071903 -1.152403 -0.490311 10 1 0 1.378161 -1.147349 1.174068 11 1 0 -0.132637 -2.443850 -0.291590 12 1 0 -0.133285 2.443801 -0.291786 13 1 0 -0.167319 -1.113136 -1.513694 14 1 0 -0.167503 1.112932 -1.513736 15 1 0 -1.948379 -1.286621 0.851568 16 1 0 -1.948735 1.286170 0.851475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.407758 2.666881 0.000000 4 C 1.341586 2.407744 1.489770 0.000000 5 C 2.460731 1.544816 2.542324 2.847108 0.000000 6 H 3.426297 2.182039 3.303117 3.851341 1.119167 7 H 2.786549 2.178190 3.296069 3.292899 1.120110 8 C 2.847186 2.542305 1.544810 2.460789 1.528720 9 H 3.851296 3.302906 2.182021 3.426311 2.185649 10 H 3.293255 3.296250 2.178189 2.786811 2.182401 11 H 3.354224 3.779369 1.117526 2.166469 3.510169 12 H 2.166478 1.117524 3.779373 3.354221 2.202162 13 H 2.758083 2.683211 1.123720 2.149525 2.859905 14 H 2.149539 1.123718 2.683130 2.758057 2.185289 15 H 2.156899 3.446225 2.239459 1.095719 3.847724 16 H 1.095719 2.239463 3.446239 2.156902 3.297275 6 7 8 9 10 6 H 0.000000 7 H 1.803182 0.000000 8 C 2.185657 2.182399 0.000000 9 H 2.305551 2.922822 1.119169 0.000000 10 H 2.922659 2.294875 1.120110 1.803181 0.000000 11 H 4.223347 4.162621 2.202143 2.562679 2.472161 12 H 2.562582 2.472305 3.510181 4.223144 4.162878 13 H 3.346236 3.836994 2.185279 2.462309 3.100603 14 H 2.462474 3.100633 2.859711 3.345756 3.836957 15 H 4.890060 4.134093 3.297356 4.240438 3.345036 16 H 4.240344 3.344742 3.847825 4.890046 4.134527 11 12 13 14 15 11 H 0.000000 12 H 4.887651 0.000000 13 H 1.807081 3.761119 0.000000 14 H 3.761058 1.807082 2.226068 0.000000 15 H 2.437808 4.303240 2.965929 3.811041 0.000000 16 H 4.303238 2.437829 3.811055 2.965977 2.572791 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): 4.7428653 4.6390707 2.7499236 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 145.7890533942 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000383 0.000000 -0.000668 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639417418029E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.001738908 0.000000189 -0.000099500 2 6 0.009228496 -0.000772970 0.008497753 3 6 0.009224994 0.000774971 0.008494085 4 6 0.001739708 -0.000001135 -0.000098875 5 6 -0.010345669 -0.001476098 -0.006991649 6 1 -0.000478216 -0.000588307 -0.000383334 7 1 -0.000179485 -0.000810395 -0.000380878 8 6 -0.010345839 0.001474630 -0.006986122 9 1 -0.000478429 0.000587498 -0.000382530 10 1 -0.000180021 0.000811399 -0.000380166 11 1 0.001162763 0.000082796 0.001406875 12 1 0.001163088 -0.000082475 0.001407698 13 1 -0.000035114 -0.000890296 0.000544384 14 1 -0.000035299 0.000890822 0.000544446 15 1 -0.001089821 -0.000300072 -0.002595959 16 1 -0.001090063 0.000299443 -0.002596228 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345839 RMS 0.003724955 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 = 0.000009374 at pt 33 Maximum DWI gradient std dev = 0.010581780 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98943 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225160 0.670497 0.302175 2 6 0 -0.093568 1.336392 -0.402215 3 6 0 -0.093229 -1.336443 -0.402154 4 6 0 -1.224970 -0.670792 0.302226 5 6 0 1.218599 0.762073 0.124297 6 1 0 2.065903 1.146259 -0.499124 7 1 0 1.380271 1.136782 1.168731 8 6 0 1.218855 -0.761746 0.124158 9 1 0 2.066138 -1.145526 -0.499544 10 1 0 1.380918 -1.136589 1.168482 11 1 0 -0.116939 -2.445933 -0.262849 12 1 0 -0.117585 2.445890 -0.263031 13 1 0 -0.169683 -1.134504 -1.505978 14 1 0 -0.169874 1.134309 -1.506022 15 1 0 -1.971846 -1.290826 0.811057 16 1 0 -1.972206 1.290364 0.810960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489994 0.000000 3 C 2.409389 2.672835 0.000000 4 C 1.341289 2.409377 1.489993 0.000000 5 C 2.451936 1.526054 2.530181 2.838273 0.000000 6 H 3.420458 2.169991 3.291666 3.843655 1.119900 7 H 2.785070 2.163312 3.279592 3.287163 1.121332 8 C 2.838348 2.530160 1.526055 2.451991 1.523820 9 H 3.843610 3.291462 2.169977 3.420468 2.178632 10 H 3.287505 3.279761 2.163319 2.785322 2.172921 11 H 3.355524 3.784964 1.118453 2.167526 3.496406 12 H 2.167534 1.118452 3.784969 3.355522 2.184182 13 H 2.764322 2.707289 1.124745 2.144355 2.860443 14 H 2.144371 1.124744 2.707215 2.764304 2.173559 15 H 2.159465 3.449961 2.236775 1.095981 3.855513 16 H 1.095981 2.236781 3.449972 2.159468 3.306332 6 7 8 9 10 6 H 0.000000 7 H 1.803308 0.000000 8 C 2.178637 2.172924 0.000000 9 H 2.291786 2.909035 1.119902 0.000000 10 H 2.908867 2.273371 1.121331 1.803307 0.000000 11 H 4.210045 4.138467 2.184171 2.552040 2.450850 12 H 2.551941 2.450975 3.496415 4.209852 4.138707 13 H 3.348654 3.836035 2.173552 2.451924 3.091457 14 H 2.452078 3.091481 2.860258 3.348193 3.836001 15 H 4.894832 4.154263 3.306407 4.247835 3.375288 16 H 4.247754 3.375010 3.855609 4.894814 4.154679 11 12 13 14 15 11 H 0.000000 12 H 4.891824 0.000000 13 H 1.807761 3.790363 0.000000 14 H 3.790306 1.807763 2.268813 0.000000 15 H 2.434795 4.307551 2.939537 3.807524 0.000000 16 H 4.307551 2.434813 3.807528 2.939584 2.581190 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): 4.7611226 4.6802375 2.7535436 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 145.9773250528 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.789203985894E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=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 -0.000623400 0.000263677 -0.001177858 2 6 0.001010011 0.002916594 0.004428904 3 6 0.001010791 -0.002915529 0.004428029 4 6 -0.000623238 -0.000264865 -0.001177442 5 6 -0.000392288 -0.000960974 -0.002597975 6 1 -0.000138912 -0.000136700 -0.000390629 7 1 0.000307210 -0.000264793 -0.000223324 8 6 -0.000394304 0.000960889 -0.002595692 9 1 -0.000139017 0.000136288 -0.000390037 10 1 0.000306632 0.000265291 -0.000223016 11 1 0.000359388 -0.000064303 0.001102029 12 1 0.000359376 0.000064413 0.001102491 13 1 -0.000113504 -0.000975377 0.000364365 14 1 -0.000113815 0.000975758 0.000364406 15 1 -0.000407499 0.000294237 -0.001507043 16 1 -0.000407430 -0.000294605 -0.001507208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428904 RMS 0.001356725 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 = 0.000002229 at pt 32 Maximum DWI gradient std dev = 0.033363062 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22806 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227678 0.670343 0.296901 2 6 0 -0.091853 1.345148 -0.390006 3 6 0 -0.091511 -1.345195 -0.389948 4 6 0 -1.227488 -0.670642 0.296952 5 6 0 1.219966 0.760901 0.117963 6 1 0 2.062368 1.143859 -0.513444 7 1 0 1.395166 1.131913 1.162031 8 6 0 1.220216 -0.760574 0.117830 9 1 0 2.062599 -1.143138 -0.513844 10 1 0 1.395794 -1.131706 1.161791 11 1 0 -0.110234 -2.451911 -0.225522 12 1 0 -0.110883 2.451873 -0.225691 13 1 0 -0.172774 -1.167431 -1.497840 14 1 0 -0.172976 1.167246 -1.497885 15 1 0 -1.993509 -1.288280 0.779416 16 1 0 -1.993870 1.287806 0.779317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489060 0.000000 3 C 2.413510 2.690343 0.000000 4 C 1.340985 2.413501 1.489059 0.000000 5 C 2.455846 1.523236 2.532506 2.841018 0.000000 6 H 3.421298 2.167124 3.293909 3.843476 1.120256 7 H 2.800144 2.159980 3.279468 3.297860 1.121794 8 C 2.841087 2.532486 1.523236 2.455896 1.521475 9 H 3.843429 3.293716 2.167111 3.421303 2.175908 10 H 3.298184 3.279630 2.159987 2.800381 2.168514 11 H 3.357093 3.800664 1.119020 2.166599 3.494221 12 H 2.166606 1.119019 3.800669 3.357092 2.179139 13 H 2.776927 2.747161 1.125001 2.140209 2.875588 14 H 2.140225 1.125000 2.747093 2.776917 2.171721 15 H 2.157666 3.452359 2.233439 1.095919 3.868215 16 H 1.095918 2.233444 3.452368 2.157669 3.323216 6 7 8 9 10 6 H 0.000000 7 H 1.803474 0.000000 8 C 2.175911 2.168518 0.000000 9 H 2.286997 2.903426 1.120257 0.000000 10 H 2.903262 2.263620 1.121794 1.803473 0.000000 11 H 4.211017 4.127388 2.179131 2.552885 2.436329 12 H 2.552788 2.436443 3.494231 4.210839 4.127617 13 H 3.362582 3.849718 2.171715 2.442485 3.087931 14 H 2.442629 3.087956 2.875415 3.362143 3.849688 15 H 4.902747 4.181728 3.323282 4.259766 3.414396 16 H 4.259698 3.414138 3.868304 4.902724 4.182122 11 12 13 14 15 11 H 0.000000 12 H 4.903784 0.000000 13 H 1.809031 3.836868 0.000000 14 H 3.836814 1.809033 2.334677 0.000000 15 H 2.431185 4.306190 2.918146 3.811830 0.000000 16 H 4.306189 2.431200 3.811826 2.918191 2.576086 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): 4.7545878 4.6840511 2.7367244 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 145.9134517853 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000276 0.000000 -0.000302 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874141945715E-02 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=5.81D-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 -0.001092672 0.000125983 -0.001666757 2 6 0.000283295 0.002620524 0.003403418 3 6 0.000284179 -0.002619778 0.003402817 4 6 -0.001092720 -0.000126910 -0.001666818 5 6 0.000680838 -0.000070682 -0.001648681 6 1 -0.000111169 -0.000046920 -0.000345431 7 1 0.000406332 -0.000083836 -0.000221245 8 6 0.000679626 0.000070845 -0.001646973 9 1 -0.000111174 0.000046625 -0.000344991 10 1 0.000405881 0.000084136 -0.000220979 11 1 0.000097748 0.000061601 0.000859037 12 1 0.000097719 -0.000061633 0.000859291 13 1 -0.000034049 -0.000864460 0.000360148 14 1 -0.000034368 0.000864725 0.000360234 15 1 -0.000229771 0.000238209 -0.000741519 16 1 -0.000229694 -0.000238428 -0.000741552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403418 RMS 0.001086702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031908232 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24685 NET REACTION COORDINATE UP TO THIS POINT = 4.47491 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231434 0.670127 0.290148 2 6 0 -0.090817 1.354238 -0.377436 3 6 0 -0.090471 -1.354284 -0.377380 4 6 0 -1.231244 -0.670429 0.290198 5 6 0 1.222702 0.760586 0.112137 6 1 0 2.058301 1.142070 -0.529753 7 1 0 1.414026 1.129453 1.154383 8 6 0 1.222948 -0.760258 0.112010 9 1 0 2.058530 -1.141360 -0.530133 10 1 0 1.414635 -1.129232 1.154150 11 1 0 -0.106739 -2.457252 -0.186567 12 1 0 -0.107392 2.457219 -0.186726 13 1 0 -0.174059 -1.202907 -1.489145 14 1 0 -0.174274 1.202730 -1.489191 15 1 0 -2.010672 -1.284521 0.755797 16 1 0 -2.011033 1.284038 0.755699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488181 0.000000 3 C 2.417773 2.708522 0.000000 4 C 1.340556 2.417765 1.488180 0.000000 5 C 2.462245 1.522312 2.537069 2.846289 0.000000 6 H 3.423058 2.164931 3.297305 3.844292 1.120616 7 H 2.820698 2.159062 3.283101 3.314188 1.122027 8 C 2.846352 2.537051 1.522313 2.462291 1.520844 9 H 3.844243 3.297123 2.164919 3.423058 2.174515 10 H 3.314494 3.283255 2.159069 2.820920 2.166573 11 H 3.357483 3.816299 1.119470 2.164382 3.494440 12 H 2.164388 1.119469 3.816305 3.357482 2.176472 13 H 2.791447 2.789590 1.125133 2.137109 2.893155 14 H 2.137124 1.125131 2.789528 2.791440 2.170549 15 H 2.155155 3.454434 2.230724 1.096084 3.879622 16 H 1.096083 2.230729 3.454441 2.155157 3.338445 6 7 8 9 10 6 H 0.000000 7 H 1.803209 0.000000 8 C 2.174518 2.166578 0.000000 9 H 2.283431 2.899926 1.120617 0.000000 10 H 2.899767 2.258684 1.122026 1.803208 0.000000 11 H 4.214296 4.120112 2.176466 2.556950 2.423993 12 H 2.556855 2.424097 3.494453 4.214133 4.120333 13 H 3.376800 3.866542 2.170544 2.430626 3.084864 14 H 2.430760 3.084891 2.892991 3.376384 3.866514 15 H 4.908924 4.208883 3.338504 4.269955 3.451888 16 H 4.269897 3.451648 3.879705 4.908896 4.209255 11 12 13 14 15 11 H 0.000000 12 H 4.914470 0.000000 13 H 1.809592 3.885519 0.000000 14 H 3.885467 1.809594 2.405636 0.000000 15 H 2.426584 4.302493 2.901650 3.820831 0.000000 16 H 4.302493 2.426596 3.820823 2.901693 2.568559 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): 4.7438460 4.6810028 2.7170487 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 145.8074322948 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= -0.000005 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) = -0.941124699801E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000852483 0.000066639 -0.001506917 2 6 0.000180970 0.002030491 0.002665376 3 6 0.000181689 -0.002030011 0.002664926 4 6 -0.000852620 -0.000067293 -0.001507270 5 6 0.000583579 0.000009405 -0.001233576 6 1 -0.000119691 -0.000045996 -0.000270503 7 1 0.000337877 -0.000056905 -0.000215252 8 6 0.000582706 -0.000009215 -0.001232233 9 1 -0.000119645 0.000045754 -0.000270175 10 1 0.000337529 0.000057132 -0.000214991 11 1 0.000058076 0.000129059 0.000675453 12 1 0.000058078 -0.000129096 0.000675610 13 1 -0.000002324 -0.000712721 0.000353944 14 1 -0.000002609 0.000712894 0.000354024 15 1 -0.000185593 0.000134325 -0.000469233 16 1 -0.000185539 -0.000134462 -0.000469182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665376 RMS 0.000860140 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 = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031312710 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72429 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235203 0.669899 0.283022 2 6 0 -0.089852 1.363212 -0.364785 3 6 0 -0.089503 -1.363256 -0.364731 4 6 0 -1.235014 -0.670204 0.283070 5 6 0 1.225377 0.760331 0.106401 6 1 0 2.053709 1.140166 -0.546394 7 1 0 1.433294 1.127385 1.146297 8 6 0 1.225620 -0.760003 0.106280 9 1 0 2.053935 -1.139467 -0.546752 10 1 0 1.433884 -1.127150 1.146074 11 1 0 -0.103634 -2.461675 -0.146805 12 1 0 -0.104290 2.461646 -0.146957 13 1 0 -0.174804 -1.239675 -1.479895 14 1 0 -0.175034 1.239504 -1.479943 15 1 0 -2.026149 -1.280898 0.733990 16 1 0 -2.026507 1.280406 0.733895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487335 0.000000 3 C 2.421968 2.726468 0.000000 4 C 1.340103 2.421961 1.487333 0.000000 5 C 2.468568 1.521615 2.541751 2.851520 0.000000 6 H 3.424328 2.162773 3.300527 3.844626 1.120959 7 H 2.841727 2.158462 3.287158 3.331119 1.122204 8 C 2.851579 2.541734 1.521615 2.468610 1.520335 9 H 3.844575 3.300355 2.162763 3.424325 2.173097 10 H 3.331406 3.287304 2.158468 2.841935 2.164943 11 H 3.357373 3.831118 1.119918 2.161985 3.494526 12 H 2.161990 1.119917 3.831125 3.357372 2.174093 13 H 2.806919 2.832969 1.125229 2.134570 2.911506 14 H 2.134585 1.125227 2.832909 2.806912 2.169619 15 H 2.152807 3.456569 2.228130 1.096435 3.890104 16 H 1.096435 2.228135 3.456575 2.152809 3.352459 6 7 8 9 10 6 H 0.000000 7 H 1.802854 0.000000 8 C 2.173099 2.164948 0.000000 9 H 2.279633 2.896590 1.120960 0.000000 10 H 2.896437 2.254535 1.122204 1.802852 0.000000 11 H 4.217471 4.112860 2.174087 2.561894 2.411733 12 H 2.561800 2.411830 3.494541 4.217320 4.113073 13 H 3.391362 3.884050 2.169614 2.418279 3.081599 14 H 2.418404 3.081627 2.911351 3.390966 3.884023 15 H 4.913875 4.235277 3.352514 4.278713 3.487876 16 H 4.278665 3.487651 3.890180 4.913843 4.235626 11 12 13 14 15 11 H 0.000000 12 H 4.923321 0.000000 13 H 1.809828 3.934651 0.000000 14 H 3.934601 1.809830 2.479179 0.000000 15 H 2.422002 4.298400 2.886255 3.831521 0.000000 16 H 4.298401 2.422013 3.831512 2.886296 2.561305 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): 4.7322915 4.6779127 2.6978383 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 145.7001272138 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.chk" B after Tr= 0.000066 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993613901230E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000598427 0.000068907 -0.001199415 2 6 0.000124643 0.001565102 0.002020724 3 6 0.000125184 -0.001564796 0.002020404 4 6 -0.000598595 -0.000069373 -0.001199858 5 6 0.000406118 0.000032659 -0.000941171 6 1 -0.000109781 -0.000039723 -0.000195084 7 1 0.000249861 -0.000047502 -0.000190598 8 6 0.000405483 -0.000032468 -0.000940145 9 1 -0.000109712 0.000039529 -0.000194853 10 1 0.000249601 0.000047665 -0.000190359 11 1 0.000041346 0.000176293 0.000509792 12 1 0.000041375 -0.000176326 0.000509891 13 1 0.000005850 -0.000571120 0.000346541 14 1 0.000005611 0.000571232 0.000346607 15 1 -0.000119299 0.000099990 -0.000351281 16 1 -0.000119258 -0.000100070 -0.000351196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020724 RMS 0.000659523 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 = 0.041467643 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97376 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238696 0.669672 0.275791 2 6 0 -0.088920 1.372143 -0.352161 3 6 0 -0.088568 -1.372185 -0.352109 4 6 0 -1.238509 -0.669980 0.275835 5 6 0 1.227795 0.760101 0.100670 6 1 0 2.048830 1.138287 -0.562750 7 1 0 1.452044 1.125321 1.138007 8 6 0 1.228033 -0.759772 0.100556 9 1 0 2.049054 -1.137598 -0.563088 10 1 0 1.452616 -1.125072 1.137792 11 1 0 -0.100660 -2.465249 -0.106603 12 1 0 -0.101319 2.465224 -0.106749 13 1 0 -0.175464 -1.277478 -1.470047 14 1 0 -0.175710 1.277311 -1.470096 15 1 0 -2.040596 -1.277366 0.712582 16 1 0 -2.040951 1.276866 0.712493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486530 0.000000 3 C 2.426156 2.744328 0.000000 4 C 1.339652 2.426149 1.486529 0.000000 5 C 2.474353 1.520984 2.546461 2.856303 0.000000 6 H 3.424993 2.160790 3.303832 3.844431 1.121271 7 H 2.862012 2.157798 3.291120 3.347465 1.122383 8 C 2.856356 2.546445 1.520985 2.474392 1.519872 9 H 3.844379 3.303669 2.160781 3.424986 2.171705 10 H 3.347733 3.291258 2.157804 2.862207 2.163340 11 H 3.356945 3.845258 1.120361 2.159618 3.494372 12 H 2.159622 1.120360 3.845266 3.356944 2.171868 13 H 2.823085 2.877090 1.125303 2.132422 2.930531 14 H 2.132436 1.125302 2.877033 2.823076 2.169018 15 H 2.150532 3.458701 2.225527 1.096818 3.899754 16 H 1.096817 2.225531 3.458706 2.150534 3.365424 6 7 8 9 10 6 H 0.000000 7 H 1.802470 0.000000 8 C 2.171706 2.163345 0.000000 9 H 2.275885 2.893260 1.121272 0.000000 10 H 2.893114 2.250393 1.122382 1.802468 0.000000 11 H 4.220645 4.105136 2.171864 2.567549 2.399429 12 H 2.567457 2.399519 3.494388 4.220507 4.105340 13 H 3.406844 3.901817 2.169013 2.406371 3.078100 14 H 2.406487 3.078130 2.930384 3.406468 3.901791 15 H 4.917850 4.260566 3.365474 4.286270 3.522290 16 H 4.286229 3.522079 3.899824 4.917814 4.260892 11 12 13 14 15 11 H 0.000000 12 H 4.930473 0.000000 13 H 1.809800 3.983955 0.000000 14 H 3.983905 1.809802 2.554789 0.000000 15 H 2.417743 4.294075 2.870991 3.842949 0.000000 16 H 4.294075 2.417752 3.842942 2.871031 2.554232 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): 4.7198188 4.6759104 2.6794253 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 145.5957817835 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.103341183382E-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=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.76D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-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 -0.000391632 0.000079313 -0.000910455 2 6 0.000078302 0.001182543 0.001470013 3 6 0.000078678 -0.001182352 0.001469794 4 6 -0.000391778 -0.000079642 -0.000910851 5 6 0.000255838 0.000049111 -0.000700613 6 1 -0.000094626 -0.000031950 -0.000132546 7 1 0.000173454 -0.000039996 -0.000161973 8 6 0.000255394 -0.000048944 -0.000699870 9 1 -0.000094548 0.000031800 -0.000132396 10 1 0.000173269 0.000040106 -0.000161766 11 1 0.000028416 0.000209964 0.000363729 12 1 0.000028463 -0.000209992 0.000363793 13 1 0.000010600 -0.000441506 0.000338221 14 1 0.000010410 0.000441583 0.000338273 15 1 -0.000060133 0.000081313 -0.000266720 16 1 -0.000060106 -0.000081351 -0.000266632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470013 RMS 0.000490132 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 = 0.057113783 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22323 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241884 0.669450 0.268485 2 6 0 -0.088019 1.381041 -0.339564 3 6 0 -0.087663 -1.381082 -0.339514 4 6 0 -1.241698 -0.669761 0.268526 5 6 0 1.229941 0.759897 0.094926 6 1 0 2.043709 1.136463 -0.578775 7 1 0 1.470188 1.123208 1.129555 8 6 0 1.230176 -0.759567 0.094818 9 1 0 2.043932 -1.135783 -0.579094 10 1 0 1.470743 -1.122945 1.129348 11 1 0 -0.097805 -2.467964 -0.066067 12 1 0 -0.098467 2.467943 -0.066207 13 1 0 -0.176085 -1.316151 -1.459517 14 1 0 -0.176347 1.315988 -1.459566 15 1 0 -2.054159 -1.273892 0.691360 16 1 0 -2.054510 1.273386 0.691278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485763 0.000000 3 C 2.430344 2.762123 0.000000 4 C 1.339211 2.430337 1.485762 0.000000 5 C 2.479562 1.520402 2.551197 2.860605 0.000000 6 H 3.425065 2.159005 3.307268 3.843730 1.121558 7 H 2.881436 2.157034 3.294924 3.363099 1.122573 8 C 2.860653 2.551182 1.520403 2.479598 1.519464 9 H 3.843677 3.307113 2.158997 3.425055 2.170365 10 H 3.363349 3.295055 2.157039 2.881619 2.161737 11 H 3.356220 3.858723 1.120799 2.157308 3.493983 12 H 2.157313 1.120798 3.858731 3.356219 2.169805 13 H 2.839812 2.921797 1.125363 2.130607 2.950115 14 H 2.130620 1.125362 2.921741 2.839802 2.168717 15 H 2.148300 3.460807 2.222902 1.097203 3.908624 16 H 1.097203 2.222907 3.460812 2.148302 3.377415 6 7 8 9 10 6 H 0.000000 7 H 1.802080 0.000000 8 C 2.170366 2.161742 0.000000 9 H 2.272246 2.889932 1.121559 0.000000 10 H 2.889792 2.246153 1.122573 1.802078 0.000000 11 H 4.223842 4.096905 2.169802 2.573897 2.387140 12 H 2.573807 2.387223 3.494001 4.223715 4.097102 13 H 3.423230 3.919691 2.168712 2.395027 3.074345 14 H 2.395135 3.074376 2.949974 3.422872 3.919666 15 H 4.920932 4.284755 3.377462 4.292723 3.555215 16 H 4.292690 3.555016 3.908687 4.920892 4.285058 11 12 13 14 15 11 H 0.000000 12 H 4.935907 0.000000 13 H 1.809559 4.033200 0.000000 14 H 4.033151 1.809562 2.632139 0.000000 15 H 2.413880 4.289519 2.855734 3.854885 0.000000 16 H 4.289518 2.413889 3.854880 2.855774 2.547278 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): 4.7064624 4.6750983 2.6618070 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 145.4948211657 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.106238052119E-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=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 -0.000235130 0.000089398 -0.000659325 2 6 0.000040632 0.000855386 0.001005518 3 6 0.000040875 -0.000855274 0.001005387 4 6 -0.000235229 -0.000089618 -0.000659611 5 6 0.000143892 0.000061666 -0.000496624 6 1 -0.000080026 -0.000025337 -0.000081887 7 1 0.000111688 -0.000033068 -0.000136004 8 6 0.000143608 -0.000061534 -0.000496139 9 1 -0.000079949 0.000025225 -0.000081806 10 1 0.000111569 0.000033132 -0.000135834 11 1 0.000017792 0.000235193 0.000235568 12 1 0.000017856 -0.000235220 0.000235611 13 1 0.000014788 -0.000322524 0.000329900 14 1 0.000014646 0.000322581 0.000329941 15 1 -0.000013511 0.000066788 -0.000197384 16 1 -0.000013501 -0.000066794 -0.000197312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005518 RMS 0.000349217 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 = 0.081873369 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47270 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244820 0.669234 0.261103 2 6 0 -0.087142 1.389840 -0.326962 3 6 0 -0.086783 -1.389879 -0.326913 4 6 0 -1.244635 -0.669547 0.261141 5 6 0 1.231863 0.759718 0.089161 6 1 0 2.038335 1.134686 -0.594571 7 1 0 1.487859 1.121070 1.120911 8 6 0 1.232095 -0.759388 0.089058 9 1 0 2.038558 -1.134016 -0.594873 10 1 0 1.488400 -1.120795 1.120712 11 1 0 -0.095077 -2.469747 -0.025311 12 1 0 -0.095741 2.469730 -0.025447 13 1 0 -0.176648 -1.355401 -1.448206 14 1 0 -0.176926 1.355241 -1.448256 15 1 0 -2.066971 -1.270494 0.670195 16 1 0 -2.067319 1.269981 0.670121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485029 0.000000 3 C 2.434494 2.779718 0.000000 4 C 1.338781 2.434488 1.485028 0.000000 5 C 2.484293 1.519864 2.555916 2.864510 0.000000 6 H 3.424607 2.157399 3.310769 3.842576 1.121823 7 H 2.900166 2.156201 3.298569 3.378171 1.122773 8 C 2.864554 2.555902 1.519865 2.484326 1.519105 9 H 3.842522 3.310622 2.157392 3.424594 2.169074 10 H 3.378406 3.298693 2.156206 2.900339 2.160147 11 H 3.355167 3.871365 1.121227 2.155054 3.493325 12 H 2.155059 1.121226 3.871374 3.355168 2.167904 13 H 2.856900 2.966740 1.125416 2.129051 2.970039 14 H 2.129063 1.125415 2.966685 2.856888 2.168637 15 H 2.146121 3.462863 2.220275 1.097587 3.916844 16 H 1.097587 2.220280 3.462868 2.146122 3.388582 6 7 8 9 10 6 H 0.000000 7 H 1.801691 0.000000 8 C 2.169075 2.160153 0.000000 9 H 2.268702 2.886624 1.121824 0.000000 10 H 2.886489 2.241866 1.122772 1.801689 0.000000 11 H 4.226990 4.088213 2.167902 2.580887 2.374961 12 H 2.580799 2.375039 3.493345 4.226873 4.088405 13 H 3.440258 3.937494 2.168633 2.384182 3.070304 14 H 2.384283 3.070337 2.969904 3.439917 3.937469 15 H 4.923217 4.308079 3.388626 4.298184 3.586926 16 H 4.298156 3.586737 3.916900 4.923173 4.308362 11 12 13 14 15 11 H 0.000000 12 H 4.939477 0.000000 13 H 1.809158 4.081962 0.000000 14 H 4.081912 1.809160 2.710642 0.000000 15 H 2.410457 4.284734 2.840449 3.867116 0.000000 16 H 4.284732 2.410464 3.867115 2.840489 2.540475 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): 4.6925691 4.6752143 2.6449456 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 145.3974465645 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.108212994478E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119997 0.000098247 -0.000442063 2 6 0.000010353 0.000574440 0.000614821 3 6 0.000010487 -0.000574385 0.000614766 4 6 -0.000120042 -0.000098376 -0.000442217 5 6 0.000064511 0.000071066 -0.000322529 6 1 -0.000067116 -0.000020074 -0.000040297 7 1 0.000062050 -0.000026860 -0.000113796 8 6 0.000064365 -0.000070974 -0.000322278 9 1 -0.000067049 0.000019998 -0.000040272 10 1 0.000061986 0.000026885 -0.000113669 11 1 0.000009105 0.000252461 0.000123751 12 1 0.000009178 -0.000252486 0.000123778 13 1 0.000018369 -0.000213896 0.000319750 14 1 0.000018275 0.000213940 0.000319780 15 1 0.000022763 0.000054911 -0.000139786 16 1 0.000022761 -0.000054897 -0.000139739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614821 RMS 0.000234104 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 = 0.124430869 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72218 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247576 0.669024 0.253640 2 6 0 -0.086282 1.398447 -0.314311 3 6 0 -0.085920 -1.398485 -0.314264 4 6 0 -1.247392 -0.669339 0.253676 5 6 0 1.233623 0.759560 0.083367 6 1 0 2.032684 1.132950 -0.610265 7 1 0 1.505238 1.118947 1.112028 8 6 0 1.233853 -0.759229 0.083268 9 1 0 2.032905 -1.132286 -0.610556 10 1 0 1.505768 -1.118662 1.111833 11 1 0 -0.092479 -2.470519 0.015555 12 1 0 -0.093144 2.470505 0.015420 13 1 0 -0.177129 -1.394898 -1.436027 14 1 0 -0.177422 1.394739 -1.436079 15 1 0 -2.079174 -1.267202 0.648937 16 1 0 -2.079520 1.266683 0.648868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484328 0.000000 3 C 2.438556 2.796932 0.000000 4 C 1.338363 2.438549 1.484327 0.000000 5 C 2.488682 1.519367 2.560559 2.868134 0.000000 6 H 3.423692 2.155944 3.314252 3.841034 1.122072 7 H 2.918431 2.155342 3.302053 3.392890 1.122977 8 C 2.868174 2.560545 1.519368 2.488714 1.518789 9 H 3.840977 3.314110 2.155938 3.423677 2.167824 10 H 3.393113 3.302173 2.155347 2.918598 2.158592 11 H 3.353754 3.883007 1.121641 2.152853 3.492356 12 H 2.152857 1.121641 3.883018 3.353755 2.166163 13 H 2.874127 3.011524 1.125471 2.127673 2.990062 14 H 2.127685 1.125470 3.011468 2.874112 2.168690 15 H 2.144012 3.464845 2.217668 1.097968 3.924571 16 H 1.097967 2.217673 3.464850 2.144014 3.399100 6 7 8 9 10 6 H 0.000000 7 H 1.801303 0.000000 8 C 2.167825 2.158598 0.000000 9 H 2.265237 2.883363 1.122073 0.000000 10 H 2.883231 2.237609 1.122976 1.801300 0.000000 11 H 4.230007 4.079120 2.166161 2.588463 2.362993 12 H 2.588374 2.363066 3.492378 4.229898 4.079309 13 H 3.457626 3.955042 2.168686 2.373735 3.065948 14 H 2.373830 3.065983 2.989931 3.457294 3.955017 15 H 4.924804 4.330839 3.399142 4.302757 3.617754 16 H 4.302734 3.617572 3.924623 4.924758 4.331108 11 12 13 14 15 11 H 0.000000 12 H 4.941024 0.000000 13 H 1.808650 4.129781 0.000000 14 H 4.129730 1.808652 2.789637 0.000000 15 H 2.407509 4.279733 2.825094 3.879418 0.000000 16 H 4.279731 2.407515 3.879419 2.825133 2.533885 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): 4.6785716 4.6758931 2.6287988 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 145.3038073533 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.109401540230E-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=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 -0.000034045 0.000106024 -0.000252830 2 6 -0.000014286 0.000337324 0.000283535 3 6 -0.000014227 -0.000337325 0.000283544 4 6 -0.000034043 -0.000106077 -0.000252879 5 6 0.000007797 0.000078149 -0.000172581 6 1 -0.000055853 -0.000015960 -0.000005181 7 1 0.000021290 -0.000021558 -0.000094927 8 6 0.000007760 -0.000078101 -0.000172543 9 1 -0.000055816 0.000015919 -0.000005194 10 1 0.000021270 0.000021557 -0.000094863 11 1 0.000002058 0.000262288 0.000026551 12 1 0.000002136 -0.000262294 0.000026569 13 1 0.000021205 -0.000116331 0.000306564 14 1 0.000021152 0.000116361 0.000306566 15 1 0.000051803 0.000045503 -0.000091178 16 1 0.000051798 -0.000045477 -0.000091155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337325 RMS 0.000145849 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209989409 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97167 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250208 0.668821 0.246089 2 6 0 -0.085435 1.406793 -0.301578 3 6 0 -0.085071 -1.406831 -0.301527 4 6 0 -1.250025 -0.669135 0.246125 5 6 0 1.235269 0.759420 0.077542 6 1 0 2.026732 1.131254 -0.625946 7 1 0 1.522456 1.116865 1.102866 8 6 0 1.235498 -0.759088 0.077436 9 1 0 2.026943 -1.130584 -0.626254 10 1 0 1.522998 -1.116582 1.102656 11 1 0 -0.090014 -2.470221 0.056457 12 1 0 -0.090681 2.470212 0.056311 13 1 0 -0.177513 -1.434378 -1.422920 14 1 0 -0.177813 1.434210 -1.422978 15 1 0 -2.090869 -1.264040 0.627467 16 1 0 -2.091213 1.263519 0.627398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442491 2.813624 0.000000 4 C 1.337956 2.442484 1.483656 0.000000 5 C 2.492832 1.518908 2.565080 2.871563 0.000000 6 H 3.422371 2.154619 3.317655 3.839146 1.122306 7 H 2.936405 2.154492 3.305375 3.407411 1.123179 8 C 2.871603 2.565065 1.518910 2.492864 1.518508 9 H 3.839083 3.317504 2.154614 3.422352 2.166608 10 H 3.407644 3.305503 2.154498 2.936581 2.157087 11 H 3.351953 3.893513 1.122040 2.150699 3.491045 12 H 2.150704 1.122039 3.893526 3.351956 2.164579 13 H 2.891317 3.055837 1.125534 2.126403 3.009998 14 H 2.126414 1.125532 3.055776 2.891298 2.168802 15 H 2.141988 3.466734 2.215095 1.098341 3.931921 16 H 1.098341 2.215100 3.466739 2.141990 3.409096 6 7 8 9 10 6 H 0.000000 7 H 1.800914 0.000000 8 C 2.166608 2.157093 0.000000 9 H 2.261838 2.880172 1.122307 0.000000 10 H 2.880031 2.233447 1.123179 1.800912 0.000000 11 H 4.232837 4.069670 2.164578 2.596580 2.351314 12 H 2.596482 2.351390 3.491071 4.232724 4.069875 13 H 3.475102 3.972195 2.168799 2.363598 3.061252 14 H 2.363696 3.061292 3.009859 3.474750 3.972168 15 H 4.925760 4.353255 3.409139 4.306507 3.647956 16 H 4.306487 3.647764 3.931973 4.925706 4.353536 11 12 13 14 15 11 H 0.000000 12 H 4.940432 0.000000 13 H 1.808087 4.176301 0.000000 14 H 4.176244 1.808089 2.868589 0.000000 15 H 2.405066 4.274530 2.809632 3.891615 0.000000 16 H 4.274527 2.405072 3.891619 2.809675 2.527560 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): 4.6768479 4.6648046 2.6133366 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 145.2140158000 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS(berny) AM1\am1_ts_IRC2.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) = -0.109916543708E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-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 0.000032281 0.000112868 -0.000086582 2 6 -0.000034716 0.000141230 -0.000001069 3 6 -0.000034652 -0.000141328 -0.000001031 4 6 0.000032331 -0.000112872 -0.000086575 5 6 -0.000034017 0.000083498 -0.000042123 6 1 -0.000045792 -0.000012718 0.000025189 7 1 -0.000013054 -0.000017155 -0.000078535 8 6 -0.000033954 -0.000083619 -0.000042297 9 1 -0.000045895 0.000012748 0.000025230 10 1 -0.000013074 0.000017173 -0.000078672 11 1 -0.000003604 0.000266000 -0.000058057 12 1 -0.000003535 -0.000265862 -0.000058009 13 1 0.000023315 -0.000030129 0.000290556 14 1 0.000023279 0.000030145 0.000290393 15 1 0.000075540 0.000038189 -0.000049209 16 1 0.000075547 -0.000038168 -0.000049210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290556 RMS 0.000098196 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 = 0.000000429 at pt 153 Maximum DWI gradient std dev = 0.446830301 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22120 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 -6.22120 2 -0.12260 -5.97167 3 -0.12248 -5.72218 4 -0.12228 -5.47270 5 -0.12199 -5.22323 6 -0.12159 -4.97376 7 -0.12107 -4.72429 8 -0.12039 -4.47491 9 -0.11953 -4.22806 10 -0.11805 -3.98943 11 -0.11476 -3.74136 12 -0.10940 -3.49209 13 -0.10232 -3.24267 14 -0.09392 -2.99323 15 -0.08461 -2.74378 16 -0.07475 -2.49432 17 -0.06462 -2.24487 18 -0.05448 -1.99543 19 -0.04452 -1.74600 20 -0.03492 -1.49657 21 -0.02586 -1.24715 22 -0.01757 -0.99774 23 -0.01037 -0.74833 24 -0.00472 -0.49891 25 -0.00116 -0.24949 26 0.00000 0.00000 27 -0.00095 0.24942 28 -0.00328 0.49877 29 -0.00627 0.74811 30 -0.00942 0.99745 31 -0.01247 1.24680 32 -0.01527 1.49618 33 -0.01777 1.74558 34 -0.01996 1.99501 35 -0.02186 2.24446 36 -0.02348 2.49391 37 -0.02485 2.74335 38 -0.02600 2.99279 39 -0.02696 3.24220 40 -0.02777 3.49158 41 -0.02846 3.74094 42 -0.02904 3.99029 43 -0.02954 4.23964 44 -0.02999 4.48900 45 -0.03038 4.73838 46 -0.03075 4.98778 47 -0.03108 5.23719 48 -0.03139 5.48662 49 -0.03168 5.73605 50 -0.03195 5.98549 51 -0.03221 6.23494 52 -0.03245 6.48438 53 -0.03269 6.73383 54 -0.03291 6.98327 55 -0.03312 7.23272 56 -0.03333 7.48216 57 -0.03353 7.73159 58 -0.03372 7.98103 59 -0.03391 8.23046 60 -0.03409 8.47989 61 -0.03427 8.72932 62 -0.03444 8.97876 63 -0.03461 9.22821 64 -0.03478 9.47765 65 -0.03494 9.72709 66 -0.03510 9.97652 67 -0.03525 10.22592 68 -0.03539 10.47532 69 -0.03552 10.72471 70 -0.03565 10.97413 71 -0.03577 11.22355 72 -0.03589 11.47298 73 -0.03600 11.72242 74 -0.03610 11.97186 75 -0.03620 12.22129 76 -0.03630 12.47072 77 -0.03639 12.72015 78 -0.03648 12.96957 79 -0.03656 13.21898 80 -0.03663 13.46839 81 -0.03671 13.71780 82 -0.03678 13.96719 83 -0.03684 14.21657 84 -0.03690 14.46592 85 -0.03695 14.71523 86 -0.03699 14.96447 87 -0.03703 15.21356 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250208 0.668821 0.246089 2 6 0 -0.085435 1.406793 -0.301578 3 6 0 -0.085071 -1.406831 -0.301527 4 6 0 -1.250025 -0.669135 0.246125 5 6 0 1.235269 0.759420 0.077542 6 1 0 2.026732 1.131254 -0.625946 7 1 0 1.522456 1.116865 1.102866 8 6 0 1.235498 -0.759088 0.077436 9 1 0 2.026943 -1.130584 -0.626254 10 1 0 1.522998 -1.116582 1.102656 11 1 0 -0.090014 -2.470221 0.056457 12 1 0 -0.090681 2.470212 0.056311 13 1 0 -0.177513 -1.434378 -1.422920 14 1 0 -0.177813 1.434210 -1.422978 15 1 0 -2.090869 -1.264040 0.627467 16 1 0 -2.091213 1.263519 0.627398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442491 2.813624 0.000000 4 C 1.337956 2.442484 1.483656 0.000000 5 C 2.492832 1.518908 2.565080 2.871563 0.000000 6 H 3.422371 2.154619 3.317655 3.839146 1.122306 7 H 2.936405 2.154492 3.305375 3.407411 1.123179 8 C 2.871603 2.565065 1.518910 2.492864 1.518508 9 H 3.839083 3.317504 2.154614 3.422352 2.166608 10 H 3.407644 3.305503 2.154498 2.936581 2.157087 11 H 3.351953 3.893513 1.122040 2.150699 3.491045 12 H 2.150704 1.122039 3.893526 3.351956 2.164579 13 H 2.891317 3.055837 1.125534 2.126403 3.009998 14 H 2.126414 1.125532 3.055776 2.891298 2.168802 15 H 2.141988 3.466734 2.215095 1.098341 3.931921 16 H 1.098341 2.215100 3.466739 2.141990 3.409096 6 7 8 9 10 6 H 0.000000 7 H 1.800914 0.000000 8 C 2.166608 2.157093 0.000000 9 H 2.261838 2.880172 1.122307 0.000000 10 H 2.880031 2.233447 1.123179 1.800912 0.000000 11 H 4.232837 4.069670 2.164578 2.596580 2.351314 12 H 2.596482 2.351390 3.491071 4.232724 4.069875 13 H 3.475102 3.972195 2.168799 2.363598 3.061252 14 H 2.363696 3.061292 3.009859 3.474750 3.972168 15 H 4.925760 4.353255 3.409139 4.306507 3.647956 16 H 4.306487 3.647764 3.931973 4.925706 4.353536 11 12 13 14 15 11 H 0.000000 12 H 4.940432 0.000000 13 H 1.808087 4.176301 0.000000 14 H 4.176244 1.808089 2.868589 0.000000 15 H 2.405066 4.274530 2.809632 3.891615 0.000000 16 H 4.274527 2.405072 3.891619 2.809675 2.527560 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): 4.6768479 4.6648046 2.6133366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50181 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 4.167292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149958 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924554 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.922199 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149957 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924556 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922200 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917461 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917461 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.913164 0.000000 0.000000 0.000000 14 H 0.000000 0.913163 0.000000 0.000000 15 H 0.000000 0.000000 0.875938 0.000000 16 H 0.000000 0.000000 0.000000 0.875937 Mulliken charges: 1 1 C -0.167292 2 C -0.129435 3 C -0.129435 4 C -0.167291 5 C -0.149958 6 H 0.075446 7 H 0.077801 8 C -0.149957 9 H 0.075444 10 H 0.077800 11 H 0.082539 12 H 0.082539 13 H 0.086836 14 H 0.086837 15 H 0.124062 16 H 0.124063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 2 C 0.039941 3 C 0.039940 4 C -0.043229 5 C 0.003289 8 C 0.003287 APT charges: 1 1 C -0.167292 2 C -0.129435 3 C -0.129435 4 C -0.167291 5 C -0.149958 6 H 0.075446 7 H 0.077801 8 C -0.149957 9 H 0.075444 10 H 0.077800 11 H 0.082539 12 H 0.082539 13 H 0.086836 14 H 0.086837 15 H 0.124062 16 H 0.124063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 2 C 0.039941 3 C 0.039940 4 C -0.043229 5 C 0.003289 8 C 0.003287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= -0.1330 Tot= 0.2436 N-N= 1.452140158000D+02 E-N=-2.460017444000D+02 KE=-2.164044809115D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 -0.002 43.767 -2.905 -0.001 24.595 This type of calculation cannot be archived. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 12:05:57 2013.