Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4088. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=50,44=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=50,44=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; ------------------ Diels Alder TS IRC ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37994 -1.41477 0.51242 C -1.2531 -0.70223 -0.28699 H -0.08725 -1.04602 1.5074 H -0.26454 -2.4983 0.37089 H -1.83902 -1.22796 -1.05784 C -1.25698 0.69541 -0.28681 C -0.38785 1.41317 0.51271 H -1.84621 1.21786 -1.05744 H -0.27777 2.49725 0.37036 H -0.09303 1.0468 1.50799 C 1.45808 -0.68791 -0.25133 H 1.30453 -1.23838 -1.19094 H 2.00489 -1.23624 0.53026 C 1.45397 0.69523 -0.25262 H 1.99758 1.24833 0.52781 H 1.29577 1.24324 -1.19286 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 = 50 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 -0.379939 -1.414774 0.512423 2 6 0 -1.253100 -0.702227 -0.286987 3 1 0 -0.087254 -1.046016 1.507403 4 1 0 -0.264542 -2.498298 0.370891 5 1 0 -1.839018 -1.227959 -1.057836 6 6 0 -1.256984 0.695409 -0.286806 7 6 0 -0.387854 1.413174 0.512711 8 1 0 -1.846210 1.217859 -1.057443 9 1 0 -0.277769 2.497246 0.370355 10 1 0 -0.093035 1.046799 1.507987 11 6 0 1.458081 -0.687908 -0.251329 12 1 0 1.304528 -1.238381 -1.190939 13 1 0 2.004891 -1.236244 0.530264 14 6 0 1.453973 0.695230 -0.252618 15 1 0 1.997580 1.248327 0.527815 16 1 0 1.295768 1.243243 -1.192857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 H 1.100742 2.167308 0.000000 4 H 1.098805 2.153120 1.852624 0.000000 5 H 2.151634 1.101773 3.111629 2.476691 0.000000 6 C 2.420919 1.397641 2.760437 3.408412 2.152347 7 C 2.827959 2.421381 2.669716 3.915984 3.398247 8 H 3.397821 2.152233 3.846750 4.283881 2.445829 9 H 3.915932 3.408811 3.726107 4.995561 4.284202 10 H 2.670731 2.761661 2.092822 3.726944 3.847913 11 C 2.118954 2.711453 2.368426 2.575286 3.437000 12 H 2.402079 2.765149 3.042221 2.547289 3.146380 13 H 2.391569 3.401115 2.316908 2.601635 4.159059 14 C 2.898385 3.046688 2.916332 3.679766 3.897541 15 H 3.570006 3.877562 3.251175 4.379386 4.833816 16 H 3.575056 3.331993 3.800639 4.344997 3.993990 6 7 8 9 10 6 C 0.000000 7 C 1.381956 0.000000 8 H 1.101827 2.151822 0.000000 9 H 2.153448 1.098907 2.476983 0.000000 10 H 2.167841 1.100783 3.111964 1.852601 0.000000 11 C 3.047360 2.899272 3.898731 3.680336 2.917252 12 H 3.334418 3.577334 3.997259 4.346977 3.802555 13 H 3.877979 3.570007 4.834710 4.378934 3.251080 14 C 2.711173 2.119787 3.436872 2.575711 2.369929 15 H 3.400223 2.391171 4.157968 2.600348 2.317762 16 H 2.763619 2.402586 3.144997 2.547974 3.043340 11 12 13 14 15 11 C 0.000000 12 H 1.099756 0.000000 13 H 1.100256 1.858239 0.000000 14 C 1.383145 2.154444 2.155692 0.000000 15 H 2.155721 3.101314 2.484584 1.100228 0.000000 16 H 2.154569 2.481640 3.101590 1.099725 1.858299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765937 3.8579738 2.4543562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994323568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111655385450 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36474 -1.17067 -1.10548 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58395 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43859 -0.42478 Alpha occ. eigenvalues -- -0.32496 -0.32393 Alpha virt. eigenvalues -- 0.02317 0.03374 0.10684 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16106 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20519 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165194 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890087 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165060 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878530 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892075 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895325 0.000000 0.000000 0.000000 14 C 0.000000 4.212214 0.000000 0.000000 15 H 0.000000 0.000000 0.895285 0.000000 16 H 0.000000 0.000000 0.000000 0.892054 Mulliken charges: 1 1 C -0.169097 2 C -0.165194 3 H 0.109913 4 H 0.102424 5 H 0.121505 6 C -0.165060 7 C -0.169230 8 H 0.121470 9 H 0.102428 10 H 0.109956 11 C -0.212163 12 H 0.107925 13 H 0.104675 14 C -0.212214 15 H 0.104715 16 H 0.107946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043240 2 C -0.043689 6 C -0.043590 7 C 0.043154 11 C 0.000438 14 C 0.000448 APT charges: 1 1 C -0.169097 2 C -0.165194 3 H 0.109913 4 H 0.102424 5 H 0.121505 6 C -0.165060 7 C -0.169230 8 H 0.121470 9 H 0.102428 10 H 0.109956 11 C -0.212163 12 H 0.107925 13 H 0.104675 14 C -0.212214 15 H 0.104715 16 H 0.107946 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043240 2 C -0.043689 6 C -0.043590 7 C 0.043154 11 C 0.000438 14 C 0.000448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5469 Y= 0.0021 Z= 0.1260 Tot= 0.5612 N-N= 1.421994323568D+02 E-N=-2.403674273609D+02 KE=-2.140057932922D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.352 -0.023 63.263 7.302 0.025 28.374 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145239 -0.000058148 0.000070547 2 6 -0.000048763 0.000249588 -0.000050926 3 1 0.000020996 -0.000049407 0.000054281 4 1 -0.000036098 -0.000053366 0.000011392 5 1 -0.000032103 0.000008006 -0.000020571 6 6 0.000034790 -0.000033509 0.000066323 7 6 0.000027882 -0.000081006 -0.000134123 8 1 0.000014403 -0.000002695 -0.000007292 9 1 -0.000089998 -0.000020337 0.000019601 10 1 0.000023854 0.000016733 -0.000035348 11 6 0.000033707 0.000262036 -0.000098967 12 1 -0.000005270 -0.000007647 0.000069202 13 1 -0.000053259 0.000074867 -0.000002410 14 6 -0.000025239 -0.000234606 0.000003974 15 1 -0.000033922 -0.000069465 -0.000003311 16 1 0.000023780 -0.000001043 0.000057628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262036 RMS 0.000080383 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 0.2496 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369885 -1.419348 0.520528 2 6 0 -1.224875 -0.707094 -0.281011 3 1 0 -0.046668 -1.041743 1.502810 4 1 0 -0.241998 -2.500945 0.377329 5 1 0 -1.806362 -1.225178 -1.060711 6 6 0 -1.228775 0.700449 -0.280827 7 6 0 -0.377802 1.417811 0.520813 8 1 0 -1.813522 1.215280 -1.060321 9 1 0 -0.255257 2.500027 0.376807 10 1 0 -0.052455 1.042760 1.503418 11 6 0 1.499977 -0.680886 -0.253702 12 1 0 1.319360 -1.241546 -1.182584 13 1 0 2.020153 -1.239515 0.538881 14 6 0 1.495879 0.688453 -0.254992 15 1 0 2.012747 1.251709 0.536452 16 1 0 1.310633 1.246476 -1.184516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371414 0.000000 3 H 1.100878 2.163834 0.000000 4 H 1.098505 2.148804 1.853141 0.000000 5 H 2.145107 1.102030 3.114773 2.478463 0.000000 6 C 2.423510 1.407548 2.759343 3.414062 2.156354 7 C 2.837170 2.423979 2.668965 3.923733 3.395201 8 H 3.394766 2.156235 3.845201 4.283323 2.440468 9 H 3.923684 3.414456 3.722301 5.000990 4.283636 10 H 2.669983 2.760569 2.084511 3.723150 3.846360 11 C 2.154331 2.725115 2.368050 2.597170 3.446650 12 H 2.405360 2.751655 3.019486 2.541113 3.128140 13 H 2.396865 3.389085 2.289109 2.595117 4.147423 14 C 2.919817 3.057896 2.909106 3.686774 3.900764 15 H 3.579348 3.871350 3.230319 4.380822 4.824053 16 H 3.583006 3.325892 3.781525 4.346629 3.979957 6 7 8 9 10 6 C 0.000000 7 C 1.371638 0.000000 8 H 1.102085 2.145296 0.000000 9 H 2.149117 1.098611 2.478730 0.000000 10 H 2.164356 1.100920 3.115104 1.853108 0.000000 11 C 3.058580 2.920694 3.901968 3.687356 2.910063 12 H 3.328288 3.585262 3.983201 4.348619 3.783456 13 H 3.871810 3.579370 4.824989 4.380403 3.230296 14 C 2.724803 2.155114 3.446482 2.597586 2.369573 15 H 3.388111 2.396363 4.146244 2.593767 2.289921 16 H 2.750162 2.405892 3.126777 2.541876 3.020678 11 12 13 14 15 11 C 0.000000 12 H 1.099902 0.000000 13 H 1.100380 1.858644 0.000000 14 C 1.369345 2.148600 2.149920 0.000000 15 H 2.149930 3.106798 2.491236 1.100361 0.000000 16 H 2.148718 2.488038 3.107035 1.099874 1.858689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3625115 3.8225767 2.4377484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0958078800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.049862 0.000149 0.007083 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110700929341 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=6.41D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.00D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-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=9.65D-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 -0.010316981 -0.003650317 0.003723691 2 6 0.000510827 -0.002451755 0.000840152 3 1 0.000637611 0.000031022 -0.000678348 4 1 -0.000381299 -0.000225451 0.000225043 5 1 0.000287385 0.000186899 -0.000333800 6 6 0.000587845 0.002674213 0.000959471 7 6 -0.010437936 0.003450311 0.003516061 8 1 0.000336009 -0.000179188 -0.000320638 9 1 -0.000436888 0.000149925 0.000234019 10 1 0.000639302 -0.000060926 -0.000765429 11 6 0.010544683 0.003179898 -0.004296662 12 1 -0.000556265 -0.000030702 0.000492250 13 1 -0.000692986 0.000041945 0.000060677 14 6 0.010481661 -0.003093850 -0.004195371 15 1 -0.000678568 -0.000040329 0.000060200 16 1 -0.000524399 0.000018303 0.000478683 ------------------------------------------------------------------- Cartesian Forces: Max 0.010544683 RMS 0.003427560 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 = 0.000017098 at pt 1 Maximum DWI gradient std dev = 0.027956944 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 0.24950 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386220 -1.424925 0.525620 2 6 0 -1.223778 -0.711292 -0.279377 3 1 0 -0.034213 -1.039633 1.494550 4 1 0 -0.249796 -2.505093 0.381412 5 1 0 -1.801489 -1.222258 -1.066792 6 6 0 -1.227717 0.704793 -0.279208 7 6 0 -0.394163 1.423155 0.525701 8 1 0 -1.808338 1.212619 -1.066532 9 1 0 -0.263628 2.504001 0.381133 10 1 0 -0.039671 1.040029 1.494579 11 6 0 1.516085 -0.675370 -0.260215 12 1 0 1.309227 -1.244565 -1.177970 13 1 0 2.010702 -1.241548 0.542858 14 6 0 1.511951 0.683081 -0.261390 15 1 0 2.003393 1.253703 0.540473 16 1 0 1.300934 1.249398 -1.179954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363376 0.000000 3 H 1.100539 2.160946 0.000000 4 H 1.098257 2.145461 1.852869 0.000000 5 H 2.140055 1.102206 3.117225 2.480063 0.000000 6 C 2.427254 1.416090 2.759292 3.419958 2.159404 7 C 2.848091 2.427401 2.670871 3.933546 3.393347 8 H 3.393230 2.159343 3.844386 4.283337 2.434887 9 H 3.933493 3.419981 3.721514 5.009112 4.283282 10 H 2.671137 2.759738 2.079669 3.721717 3.844810 11 C 2.190464 2.740165 2.369665 2.622576 3.457738 12 H 2.410247 2.740066 2.998199 2.539912 3.112783 13 H 2.403988 3.379216 2.264545 2.594699 4.138133 14 C 2.943829 3.070637 2.905459 3.698837 3.906133 15 H 3.589640 3.866263 3.212707 4.385282 4.815684 16 H 3.592697 3.321071 3.765004 4.351876 3.968239 6 7 8 9 10 6 C 0.000000 7 C 1.363355 0.000000 8 H 1.102219 2.139959 0.000000 9 H 2.145383 1.098257 2.479825 0.000000 10 H 2.161055 1.100533 3.117252 1.852871 0.000000 11 C 3.071426 2.944574 3.907229 3.699608 2.905558 12 H 3.323230 3.594547 3.971069 4.353898 3.765822 13 H 3.866703 3.589472 4.816445 4.384959 3.211758 14 C 2.739812 2.191003 3.457309 2.623216 2.370309 15 H 3.378351 2.403582 4.136840 2.593842 2.264968 16 H 2.738981 2.410977 3.111558 2.541432 2.999030 11 12 13 14 15 11 C 0.000000 12 H 1.099567 0.000000 13 H 1.100060 1.858313 0.000000 14 C 1.358458 2.144070 2.144706 0.000000 15 H 2.144736 3.110668 2.495262 1.100050 0.000000 16 H 2.144048 2.493978 3.110734 1.099547 1.858316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3439626 3.7827657 2.4183941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9519746012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000397 -0.000014 -0.000082 Rot= 1.000000 -0.000004 0.000045 0.000001 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) = 0.108368490314 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.97D-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= 45 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=9.48D-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 -0.016286539 -0.005976942 0.005807709 2 6 0.000596732 -0.003589729 0.001209006 3 1 0.000879881 0.000098942 -0.000906170 4 1 -0.000752616 -0.000378593 0.000414528 5 1 0.000425349 0.000258858 -0.000488301 6 6 0.000557556 0.003602765 0.001167267 7 6 -0.016268518 0.005859482 0.005784076 8 1 0.000425986 -0.000255327 -0.000490960 9 1 -0.000758764 0.000377096 0.000424336 10 1 0.000883096 -0.000101809 -0.000921624 11 6 0.016613385 0.004020642 -0.006633308 12 1 -0.000725547 -0.000102181 0.000489167 13 1 -0.000742242 -0.000110419 0.000131295 14 6 0.016615014 -0.003914507 -0.006607608 15 1 -0.000744984 0.000106961 0.000137276 16 1 -0.000717790 0.000104762 0.000483310 ------------------------------------------------------------------- Cartesian Forces: Max 0.016615014 RMS 0.005354961 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 = 0.000017202 at pt 67 Maximum DWI gradient std dev = 0.020467250 at pt 24 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.49895 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402532 -1.430941 0.531213 2 6 0 -1.223210 -0.714870 -0.278163 3 1 0 -0.023833 -1.038047 1.486574 4 1 0 -0.260059 -2.510033 0.386807 5 1 0 -1.797041 -1.219473 -1.072687 6 6 0 -1.227178 0.708382 -0.278023 7 6 0 -0.410470 1.429061 0.531270 8 1 0 -1.803893 1.209865 -1.072446 9 1 0 -0.273947 2.508891 0.386612 10 1 0 -0.029246 1.038414 1.486532 11 6 0 1.532689 -0.671207 -0.266803 12 1 0 1.301184 -1.246827 -1.174337 13 1 0 2.004036 -1.243863 0.545277 14 6 0 1.528561 0.679024 -0.267961 15 1 0 1.996677 1.255983 0.542937 16 1 0 1.292965 1.251644 -1.176329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356967 0.000000 3 H 1.100224 2.158065 0.000000 4 H 1.097994 2.143001 1.852575 0.000000 5 H 2.135853 1.102350 3.118814 2.481527 0.000000 6 C 2.431380 1.423258 2.758959 3.425714 2.161681 7 C 2.860013 2.431495 2.673708 3.944611 3.392638 8 H 3.392550 2.161639 3.843216 4.283747 2.429348 9 H 3.944581 3.425735 3.721994 5.018943 4.283698 10 H 2.673891 2.759294 2.076468 3.722116 3.843534 11 C 2.226905 2.756268 2.373112 2.649987 3.469459 12 H 2.417736 2.731056 2.979883 2.543686 3.100012 13 H 2.413869 3.372388 2.245139 2.598927 4.131172 14 C 2.969807 3.084686 2.904591 3.714562 3.912992 15 H 3.602208 3.863436 3.199294 4.393189 4.809409 16 H 3.603703 3.317381 3.750692 4.359529 3.957941 6 7 8 9 10 6 C 0.000000 7 C 1.356961 0.000000 8 H 1.102359 2.135786 0.000000 9 H 2.142947 1.097997 2.481342 0.000000 10 H 2.158151 1.100210 3.118836 1.852567 0.000000 11 C 3.085491 2.970507 3.914112 3.715361 2.904588 12 H 3.319462 3.605444 3.960709 4.361538 3.751346 13 H 3.863913 3.602021 4.810212 4.392897 3.198279 14 C 2.755913 2.227367 3.469040 2.650644 2.373641 15 H 3.371510 2.413390 4.129882 2.598066 2.245456 16 H 2.730056 2.418484 3.098882 2.545324 2.980695 11 12 13 14 15 11 C 0.000000 12 H 1.099342 0.000000 13 H 1.099808 1.857709 0.000000 14 C 1.350238 2.140589 2.141245 0.000000 15 H 2.141267 3.113968 2.499858 1.099804 0.000000 16 H 2.140574 2.498484 3.114017 1.099332 1.857715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3221756 3.7391958 2.3969610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7698864588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000413 -0.000002 -0.000102 Rot= 1.000000 -0.000001 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) = 0.105380613527 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.11D-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 -0.018313497 -0.007205309 0.006977664 2 6 0.000176198 -0.003346665 0.000988509 3 1 0.000800019 0.000011322 -0.000884229 4 1 -0.001166772 -0.000533988 0.000608419 5 1 0.000402967 0.000286221 -0.000528230 6 6 0.000153853 0.003360138 0.000963244 7 6 -0.018313033 0.007079880 0.006946378 8 1 0.000403264 -0.000283260 -0.000529783 9 1 -0.001172116 0.000527491 0.000615203 10 1 0.000802281 -0.000014807 -0.000889817 11 6 0.019244926 0.003452699 -0.007630780 12 1 -0.000602588 -0.000108296 0.000422955 13 1 -0.000529517 -0.000129207 0.000064546 14 6 0.019243649 -0.003329972 -0.007614109 15 1 -0.000534443 0.000125984 0.000068283 16 1 -0.000595193 0.000107768 0.000421747 ------------------------------------------------------------------- Cartesian Forces: Max 0.019244926 RMS 0.006095999 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 = 0.000012530 at pt 45 Maximum DWI gradient std dev = 0.012462537 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.74840 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418642 -1.437322 0.537214 2 6 0 -1.223121 -0.717729 -0.277312 3 1 0 -0.015832 -1.037847 1.479560 4 1 0 -0.273909 -2.516020 0.393759 5 1 0 -1.793389 -1.216678 -1.078171 6 6 0 -1.227107 0.711251 -0.277192 7 6 0 -0.426582 1.435333 0.537246 8 1 0 -1.800241 1.207095 -1.077942 9 1 0 -0.287846 2.514800 0.393625 10 1 0 -0.021227 1.038188 1.479473 11 6 0 1.549657 -0.668171 -0.273489 12 1 0 1.295746 -1.248681 -1.171620 13 1 0 2.000522 -1.245837 0.546306 14 6 0 1.545529 0.676096 -0.274635 15 1 0 1.993110 1.257940 0.544004 16 1 0 1.287593 1.253488 -1.173618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352204 0.000000 3 H 1.099932 2.155603 0.000000 4 H 1.097779 2.141306 1.852178 0.000000 5 H 2.132624 1.102511 3.119885 2.482678 0.000000 6 C 2.435823 1.428985 2.759113 3.431332 2.163135 7 C 2.872666 2.435910 2.678300 3.956905 3.392772 8 H 3.392711 2.163105 3.842486 4.284528 2.423782 9 H 3.956892 3.431347 3.724855 5.030840 4.284480 10 H 2.678421 2.759364 2.076042 3.724919 3.842723 11 C 2.263411 2.773224 2.379201 2.680515 3.482001 12 H 2.427926 2.725140 2.965374 2.553503 3.090714 13 H 2.426747 3.368846 2.231571 2.609535 4.127171 14 C 2.997265 3.099706 2.907344 3.734530 3.921306 15 H 3.616770 3.862897 3.190886 4.405080 4.805493 16 H 3.616440 3.315531 3.740119 4.370830 3.950099 6 7 8 9 10 6 C 0.000000 7 C 1.352200 0.000000 8 H 1.102518 2.132573 0.000000 9 H 2.141260 1.097781 2.482527 0.000000 10 H 2.155668 1.099922 3.119903 1.852170 0.000000 11 C 3.100522 2.997923 3.922446 3.735340 2.907269 12 H 3.317548 3.618089 3.952815 4.372819 3.740653 13 H 3.863409 3.616572 4.806336 4.404808 3.189835 14 C 2.772860 2.263805 3.481586 2.681169 2.379649 15 H 3.367941 2.426195 4.125870 2.608653 2.231804 16 H 2.724210 2.428687 3.089665 2.555224 2.966186 11 12 13 14 15 11 C 0.000000 12 H 1.099137 0.000000 13 H 1.099564 1.856876 0.000000 14 C 1.344274 2.138162 2.138876 0.000000 15 H 2.138890 3.116541 2.503790 1.099564 0.000000 16 H 2.138149 2.502183 3.116574 1.099129 1.856879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2979372 3.6924197 2.3738094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5518778603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000454 -0.000002 -0.000077 Rot= 1.000000 -0.000001 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) = 0.102226288177 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-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=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-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 -0.018070410 -0.007452247 0.007234989 2 6 -0.000265570 -0.002654963 0.000678449 3 1 0.000573537 -0.000114189 -0.000741843 4 1 -0.001522945 -0.000632043 0.000756595 5 1 0.000317182 0.000279101 -0.000483277 6 6 -0.000280307 0.002662140 0.000658315 7 6 -0.018076134 0.007333291 0.007210601 8 1 0.000317279 -0.000276891 -0.000484103 9 1 -0.001526981 0.000623260 0.000761391 10 1 0.000573892 0.000111714 -0.000745547 11 6 0.019513148 0.002431005 -0.007682456 12 1 -0.000339469 -0.000087194 0.000300216 13 1 -0.000192311 -0.000116808 -0.000047324 14 6 0.019510125 -0.002309634 -0.007670712 15 1 -0.000197264 0.000115721 -0.000044244 16 1 -0.000333772 0.000087737 0.000298949 ------------------------------------------------------------------- Cartesian Forces: Max 0.019513148 RMS 0.006093647 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= -0.0027721339 Current lowest Hessian eigenvalue = 0.0001582475 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007656 at pt 34 Maximum DWI gradient std dev = 0.009339727 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.99784 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434483 -1.443861 0.543425 2 6 0 -1.223420 -0.719965 -0.276726 3 1 0 -0.010272 -1.039088 1.473727 4 1 0 -0.291573 -2.522943 0.402267 5 1 0 -1.790635 -1.213927 -1.083074 6 6 0 -1.227417 0.713492 -0.276621 7 6 0 -0.442430 1.441770 0.543437 8 1 0 -1.797486 1.204364 -1.082852 9 1 0 -0.305548 2.521622 0.402175 10 1 0 -0.015667 1.039407 1.473609 11 6 0 1.566818 -0.666037 -0.280195 12 1 0 1.293183 -1.250151 -1.169931 13 1 0 2.000411 -1.247483 0.545910 14 6 0 1.562690 0.674068 -0.281332 15 1 0 1.992947 1.259589 0.543639 16 1 0 1.285081 1.254961 -1.171937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348738 0.000000 3 H 1.099663 2.153521 0.000000 4 H 1.097619 2.140117 1.851752 0.000000 5 H 2.130145 1.102692 3.120496 2.483334 0.000000 6 C 2.440366 1.433462 2.759836 3.436743 2.163914 7 C 2.885641 2.440432 2.684558 3.970092 3.393512 8 H 3.393471 2.163893 3.842305 4.285577 2.418301 9 H 3.970091 3.436754 3.730156 5.044584 4.285531 10 H 2.684636 2.760023 2.078502 3.730179 3.842481 11 C 2.299689 2.790762 2.388017 2.714309 3.495325 12 H 2.440889 2.722536 2.955075 2.569680 3.085254 13 H 2.442802 3.368693 2.224213 2.626904 4.126348 14 C 3.025648 3.115406 2.913648 3.758520 3.930916 15 H 3.633326 3.864796 3.187769 4.421150 4.804162 16 H 3.630841 3.315767 3.733650 4.385945 3.945040 6 7 8 9 10 6 C 0.000000 7 C 1.348736 0.000000 8 H 1.102698 2.130107 0.000000 9 H 2.140080 1.097621 2.483214 0.000000 10 H 2.153570 1.099655 3.120510 1.851745 0.000000 11 C 3.116226 3.026268 3.932074 3.759328 2.913525 12 H 3.317727 3.632412 3.947716 4.387906 3.734095 13 H 3.865340 3.633120 4.805044 4.420889 3.186701 14 C 2.790389 2.300025 3.494915 2.714949 2.388409 15 H 3.367758 2.442182 4.125034 2.625989 2.224377 16 H 2.721659 2.441660 3.084270 2.571451 2.955896 11 12 13 14 15 11 C 0.000000 12 H 1.098952 0.000000 13 H 1.099332 1.855879 0.000000 14 C 1.340111 2.136553 2.137355 0.000000 15 H 2.137364 3.118459 2.507085 1.099333 0.000000 16 H 2.136542 2.505126 3.118481 1.098945 1.855881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722484 3.6432529 2.3494108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3037392913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000490 -0.000002 -0.000041 Rot= 1.000000 -0.000001 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) = 0.991805587141E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-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 -0.016668585 -0.007031390 0.006853571 2 6 -0.000578784 -0.001933416 0.000439596 3 1 0.000331585 -0.000228567 -0.000563453 4 1 -0.001770060 -0.000662737 0.000843156 5 1 0.000210758 0.000252463 -0.000395773 6 6 -0.000587626 0.001936303 0.000423781 7 6 -0.016678309 0.006924399 0.006834673 8 1 0.000210944 -0.000250976 -0.000396288 9 1 -0.001773197 0.000652366 0.000846458 10 1 0.000330819 0.000226260 -0.000565937 11 6 0.018409549 0.001552456 -0.007182404 12 1 -0.000060039 -0.000060778 0.000168817 13 1 0.000138304 -0.000094329 -0.000151061 14 6 0.018406382 -0.001439643 -0.007174150 15 1 0.000133877 0.000095237 -0.000148663 16 1 -0.000055618 0.000062352 0.000167676 ------------------------------------------------------------------- Cartesian Forces: Max 0.018409549 RMS 0.005684582 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 = 0.000004240 at pt 34 Maximum DWI gradient std dev = 0.007202395 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.24730 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450022 -1.450373 0.549666 2 6 0 -1.224018 -0.721692 -0.276307 3 1 0 -0.006915 -1.041695 1.469096 4 1 0 -0.312936 -2.530578 0.412172 5 1 0 -1.788858 -1.211270 -1.087253 6 6 0 -1.228022 0.715220 -0.276217 7 6 0 -0.457979 1.448183 0.549662 8 1 0 -1.795706 1.201719 -1.087035 9 1 0 -0.326943 2.529133 0.412112 10 1 0 -0.012319 1.041991 1.468953 11 6 0 1.584035 -0.664550 -0.286848 12 1 0 1.293474 -1.251282 -1.169266 13 1 0 2.003621 -1.248821 0.544197 14 6 0 1.579905 0.672685 -0.287978 15 1 0 1.996109 1.260950 0.541952 16 1 0 1.285417 1.256109 -1.171281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346208 0.000000 3 H 1.099415 2.151784 0.000000 4 H 1.097516 2.139192 1.851354 0.000000 5 H 2.128181 1.102889 3.120736 2.483383 0.000000 6 C 2.444823 1.436918 2.761154 3.441870 2.164182 7 C 2.898566 2.444871 2.692268 3.983777 3.394616 8 H 3.394591 2.164167 3.842718 4.286755 2.412999 9 H 3.983784 3.441878 3.737706 5.059730 4.286712 10 H 2.692313 2.761291 2.083693 3.737701 3.842846 11 C 2.335521 2.808653 2.399312 2.751216 3.509409 12 H 2.456449 2.723161 2.948880 2.591929 3.083683 13 H 2.461913 3.371757 2.222745 2.650805 4.128672 14 C 3.054444 3.131518 2.923081 3.786021 3.941661 15 H 3.651696 3.869061 3.189651 4.441195 4.805430 16 H 3.646703 3.318122 3.731167 4.404662 3.942865 6 7 8 9 10 6 C 0.000000 7 C 1.346208 0.000000 8 H 1.102893 2.128153 0.000000 9 H 2.139163 1.097517 2.483290 0.000000 10 H 2.151820 1.099409 3.120746 1.851349 0.000000 11 C 3.132338 3.055030 3.942829 3.786818 2.922920 12 H 3.320032 3.648207 3.945505 4.406591 3.731541 13 H 3.869633 3.651484 4.806345 4.440936 3.188575 14 C 2.808274 2.335810 3.509005 2.751834 2.399661 15 H 3.370793 2.461233 4.127344 2.649853 2.222849 16 H 2.722329 2.457228 3.082754 2.593729 2.949712 11 12 13 14 15 11 C 0.000000 12 H 1.098791 0.000000 13 H 1.099119 1.854797 0.000000 14 C 1.337242 2.135500 2.136408 0.000000 15 H 2.136414 3.119819 2.509783 1.099120 0.000000 16 H 2.135491 2.507404 3.119833 1.098786 1.854798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461223 3.5925348 2.3242371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0330266651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000519 -0.000002 -0.000001 Rot= 1.000000 -0.000001 0.000037 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) = 0.963784436931E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=5.11D-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 -0.014794478 -0.006250962 0.006120028 2 6 -0.000756610 -0.001343036 0.000297593 3 1 0.000141099 -0.000307578 -0.000402276 4 1 -0.001887988 -0.000632575 0.000866582 5 1 0.000107147 0.000217183 -0.000295913 6 6 -0.000761412 0.001342953 0.000285251 7 6 -0.014806058 0.006157900 0.006105843 8 1 0.000107502 -0.000216384 -0.000296319 9 1 -0.001890362 0.000621457 0.000868775 10 1 0.000139672 0.000305343 -0.000403959 11 6 0.016641995 0.000955818 -0.006412330 12 1 0.000167174 -0.000038125 0.000058293 13 1 0.000392618 -0.000071347 -0.000222052 14 6 0.016640143 -0.000854910 -0.006406576 15 1 0.000388939 0.000073745 -0.000220234 16 1 0.000170619 0.000040517 0.000057295 ------------------------------------------------------------------- Cartesian Forces: Max 0.016641995 RMS 0.005089139 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 = 0.000002100 at pt 34 Maximum DWI gradient std dev = 0.005664828 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 1.49679 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465253 -1.456719 0.555808 2 6 0 -1.224858 -0.723020 -0.275980 3 1 0 -0.005316 -1.045480 1.465506 4 1 0 -0.337577 -2.538634 0.423205 5 1 0 -1.788116 -1.208741 -1.090617 6 6 0 -1.228866 0.716547 -0.275902 7 6 0 -0.473223 1.454434 0.555791 8 1 0 -1.794958 1.199196 -1.090404 9 1 0 -0.351612 2.537047 0.423168 10 1 0 -0.010739 1.045752 1.465345 11 6 0 1.601225 -0.663494 -0.293392 12 1 0 1.296366 -1.252131 -1.169526 13 1 0 2.009818 -1.249882 0.541381 14 6 0 1.597096 0.671734 -0.294517 15 1 0 2.002263 1.262051 0.539159 16 1 0 1.288347 1.256987 -1.171550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344317 0.000000 3 H 1.099186 2.150358 0.000000 4 H 1.097463 2.138360 1.851026 0.000000 5 H 2.126541 1.103094 3.120704 2.482808 0.000000 6 C 2.449068 1.439573 2.763027 3.446644 2.164083 7 C 2.911165 2.449103 2.701128 3.997571 3.395895 8 H 3.395882 2.164073 3.843705 4.287930 2.407946 9 H 3.997583 3.446650 3.747117 5.075700 4.287891 10 H 2.701149 2.763124 2.091240 3.747093 3.843793 11 C 2.370797 2.826763 2.412594 2.790809 3.524272 12 H 2.474254 2.726710 2.946264 2.619475 3.085795 13 H 2.483740 3.377690 2.226332 2.680506 4.133934 14 C 3.083285 3.147873 2.935001 3.816353 3.953431 15 H 3.671597 3.875470 3.195809 4.464695 4.809153 16 H 3.663752 3.322449 3.732155 4.426467 3.943474 6 7 8 9 10 6 C 0.000000 7 C 1.344316 0.000000 8 H 1.103097 2.126520 0.000000 9 H 2.138338 1.097464 2.482739 0.000000 10 H 2.150384 1.099182 3.120710 1.851023 0.000000 11 C 3.148688 3.083840 3.954605 3.817131 2.934810 12 H 3.324312 3.665195 3.946079 4.428359 3.732470 13 H 3.876064 3.671380 4.810096 4.464432 3.194730 14 C 2.826379 2.371047 3.523873 2.791402 2.412911 15 H 3.376699 2.483006 4.132592 2.679514 2.226384 16 H 2.725917 2.475040 3.084914 2.621287 2.947111 11 12 13 14 15 11 C 0.000000 12 H 1.098655 0.000000 13 H 1.098929 1.853705 0.000000 14 C 1.335235 2.134791 2.135808 0.000000 15 H 2.135812 3.120737 2.511945 1.098931 0.000000 16 H 2.134784 2.509131 3.120744 1.098651 1.853706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203841 3.5409521 2.2986642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7470517057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000539 -0.000002 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) = 0.938747999945E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.01D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.69D-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 -0.012826266 -0.005343285 0.005258258 2 6 -0.000847943 -0.000908233 0.000225921 3 1 0.000018277 -0.000346769 -0.000281286 4 1 -0.001883192 -0.000557457 0.000836533 5 1 0.000017549 0.000180630 -0.000202299 6 6 -0.000850101 0.000906099 0.000216415 7 6 -0.012838175 0.005263992 0.005247942 8 1 0.000018082 -0.000180433 -0.000202691 9 1 -0.001884885 0.000546378 0.000837917 10 1 0.000016513 0.000344711 -0.000282400 11 6 0.014658603 0.000592111 -0.005552992 12 1 0.000319427 -0.000021654 -0.000020068 13 1 0.000552157 -0.000051190 -0.000256303 14 6 0.014658525 -0.000503938 -0.005549082 15 1 0.000549265 0.000054492 -0.000254945 16 1 0.000322163 0.000024544 -0.000020920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014658603 RMS 0.004440708 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 = 0.000000818 at pt 34 Maximum DWI gradient std dev = 0.004650269 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 1.74630 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480196 -1.462815 0.561773 2 6 0 -1.225927 -0.724041 -0.275690 3 1 0 -0.004978 -1.050198 1.462699 4 1 0 -0.364855 -2.546804 0.435036 5 1 0 -1.788450 -1.206354 -1.093138 6 6 0 -1.229938 0.717565 -0.275622 7 6 0 -0.488181 1.460438 0.561745 8 1 0 -1.795283 1.196808 -1.092930 9 1 0 -0.378914 2.545058 0.435015 10 1 0 -0.010426 1.050446 1.462524 11 6 0 1.618375 -0.662716 -0.299791 12 1 0 1.301475 -1.252757 -1.170551 13 1 0 2.018555 -1.250698 0.537717 14 6 0 1.614248 0.671059 -0.300912 15 1 0 2.010962 1.262920 0.535514 16 1 0 1.293493 1.257654 -1.172584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342850 0.000000 3 H 1.098978 2.149207 0.000000 4 H 1.097451 2.137532 1.850792 0.000000 5 H 2.125095 1.103304 3.120490 2.481682 0.000000 6 C 2.453039 1.441611 2.765370 3.451016 2.163731 7 C 2.923264 2.453062 2.710811 4.011141 3.397222 8 H 3.397219 2.163726 3.845188 4.288991 2.403173 9 H 4.011156 3.451020 3.757902 5.091881 4.288955 10 H 2.710814 2.765435 2.100651 3.757866 3.845246 11 C 2.405505 2.845066 2.427300 2.832483 3.539972 12 H 2.493877 2.732779 2.946498 2.651249 3.091243 13 H 2.507854 3.386099 2.233938 2.714973 4.141852 14 C 3.111967 3.164417 2.948718 3.848780 3.966188 15 H 3.692722 3.883751 3.205340 4.490946 4.815117 16 H 3.681700 3.328514 3.735896 4.450669 3.946646 6 7 8 9 10 6 C 0.000000 7 C 1.342850 0.000000 8 H 1.103306 2.125080 0.000000 9 H 2.137517 1.097451 2.481632 0.000000 10 H 2.149225 1.098975 3.120494 1.850790 0.000000 11 C 3.165225 3.112492 3.967363 3.849535 2.948503 12 H 3.330333 3.683090 3.949216 4.452522 3.736163 13 H 3.884364 3.692501 4.816084 4.490676 3.204262 14 C 2.844678 2.405723 3.539577 2.833047 2.427592 15 H 3.385083 2.507074 4.140496 2.713943 2.233944 16 H 2.732021 2.494671 3.090402 2.653061 2.947360 11 12 13 14 15 11 C 0.000000 12 H 1.098544 0.000000 13 H 1.098766 1.852671 0.000000 14 C 1.333782 2.134284 2.135395 0.000000 15 H 2.135400 3.121324 2.513630 1.098768 0.000000 16 H 2.134277 2.510425 3.121326 1.098540 1.852671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1956151 3.4889523 2.2729343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4516939463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000548 -0.000002 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) = 0.916813679270E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-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 -0.010952543 -0.004447113 0.004404158 2 6 -0.000903332 -0.000605769 0.000196158 3 1 -0.000048687 -0.000352422 -0.000201350 4 1 -0.001779139 -0.000456992 0.000767981 5 1 -0.000053603 0.000147103 -0.000124217 6 6 -0.000903792 0.000602152 0.000188953 7 6 -0.010963792 0.004380408 0.004396870 8 1 -0.000052918 -0.000147384 -0.000124621 9 1 -0.001780232 0.000446581 0.000768788 10 1 -0.000050563 0.000350643 -0.000202042 11 6 0.012712544 0.000378463 -0.004708736 12 1 0.000402126 -0.000010683 -0.000067037 13 1 0.000628879 -0.000034646 -0.000260972 14 6 0.012713985 -0.000302476 -0.004706202 15 1 0.000626718 0.000038357 -0.000259969 16 1 0.000404350 0.000013777 -0.000067762 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713985 RMS 0.003812537 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 = 0.000000078 at pt 34 Maximum DWI gradient std dev = 0.004181772 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 1.99584 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494888 -1.468610 0.567520 2 6 0 -1.227261 -0.724830 -0.275395 3 1 0 -0.005482 -1.055590 1.460399 4 1 0 -0.394009 -2.554800 0.447320 5 1 0 -1.789882 -1.204110 -1.094840 6 6 0 -1.231272 0.718348 -0.275336 7 6 0 -0.502888 1.466144 0.567483 8 1 0 -1.796703 1.194556 -1.094640 9 1 0 -0.408089 2.552885 0.447309 10 1 0 -0.010961 1.055814 1.460214 11 6 0 1.635526 -0.662114 -0.306026 12 1 0 1.308407 -1.253215 -1.172163 13 1 0 2.029402 -1.251297 0.533444 14 6 0 1.631402 0.670559 -0.307144 15 1 0 2.021777 1.263585 0.531258 16 1 0 1.300459 1.258160 -1.174206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341673 0.000000 3 H 1.098789 2.148285 0.000000 4 H 1.097467 2.136684 1.850652 0.000000 5 H 2.123773 1.103513 3.120158 2.480138 0.000000 6 C 2.456716 1.443184 2.768067 3.454959 2.163210 7 C 2.934765 2.456731 2.721003 4.024213 3.398519 8 H 3.398522 2.163208 3.847058 4.289856 2.398676 9 H 4.024227 3.454962 3.769554 5.107704 4.289824 10 H 2.720993 2.768107 2.111411 3.769511 3.847092 11 C 2.439709 2.863638 2.442947 2.875552 3.556601 12 H 2.514908 2.740985 2.948854 2.686087 3.099643 13 H 2.533855 3.396652 2.244616 2.753081 4.152164 14 C 3.140413 3.181207 2.963645 3.882583 3.979954 15 H 3.714809 3.893679 3.217399 4.519196 4.823117 16 H 3.700291 3.336088 3.741666 4.476520 3.952124 6 7 8 9 10 6 C 0.000000 7 C 1.341673 0.000000 8 H 1.103515 2.123763 0.000000 9 H 2.136673 1.097467 2.480103 0.000000 10 H 2.148296 1.098787 3.120160 1.850651 0.000000 11 C 3.182004 3.140910 3.981122 3.883310 2.963410 12 H 3.337863 3.701631 3.954656 4.478331 3.741891 13 H 3.894306 3.714585 4.824099 4.518914 3.216324 14 C 2.863250 2.439902 3.556209 2.876086 2.443222 15 H 3.395616 2.533037 4.150794 2.752016 2.244583 16 H 2.740260 2.515710 3.098836 2.687891 2.949734 11 12 13 14 15 11 C 0.000000 12 H 1.098453 0.000000 13 H 1.098629 1.851738 0.000000 14 C 1.332681 2.133891 2.135071 0.000000 15 H 2.135076 3.121669 2.514895 1.098631 0.000000 16 H 2.133884 2.511389 3.121667 1.098450 1.851738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721947 3.4367411 2.2471628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1510168011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000543 -0.000002 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) = 0.897873339451E-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=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.28D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-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 -0.009252827 -0.003627301 0.003622040 2 6 -0.000957382 -0.000402568 0.000191057 3 1 -0.000080297 -0.000334393 -0.000152309 4 1 -0.001606480 -0.000349513 0.000676154 5 1 -0.000105553 0.000118455 -0.000064559 6 6 -0.000956750 0.000397791 0.000185687 7 6 -0.009262830 0.003571647 0.003617025 8 1 -0.000104761 -0.000119078 -0.000064970 9 1 -0.001607071 0.000340188 0.000676563 10 1 -0.000082135 0.000332921 -0.000152683 11 6 0.010927894 0.000251517 -0.003932032 12 1 0.000432602 -0.000003693 -0.000089229 13 1 0.000646181 -0.000021762 -0.000246554 14 6 0.010930320 -0.000186527 -0.003930521 15 1 0.000644652 0.000025539 -0.000245824 16 1 0.000434437 0.000006777 -0.000089846 ------------------------------------------------------------------- Cartesian Forces: Max 0.010930320 RMS 0.003239269 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 = 0.000000369 at pt 29 Maximum DWI gradient std dev = 0.004268025 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 2.24539 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509359 -1.474070 0.573023 2 6 0 -1.228944 -0.725446 -0.275059 3 1 0 -0.006564 -1.061412 1.458389 4 1 0 -0.424237 -2.562380 0.459713 5 1 0 -1.792414 -1.201999 -1.095787 6 6 0 -1.232953 0.718955 -0.275007 7 6 0 -0.517375 1.471517 0.572979 8 1 0 -1.799219 1.192429 -1.095595 9 1 0 -0.438334 2.560290 0.459709 10 1 0 -0.012076 1.061613 1.458198 11 6 0 1.652760 -0.661627 -0.312087 12 1 0 1.316828 -1.253546 -1.174192 13 1 0 2.042024 -1.251709 0.528754 14 6 0 1.648642 0.670175 -0.313204 15 1 0 2.034374 1.264071 0.526582 16 1 0 1.308914 1.258547 -1.176245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340702 0.000000 3 H 1.098619 2.147540 0.000000 4 H 1.097499 2.135830 1.850597 0.000000 5 H 2.122541 1.103720 3.119751 2.478332 0.000000 6 C 2.460102 1.444407 2.770993 3.458467 2.162577 7 C 2.945598 2.460111 2.731412 4.036562 3.399734 8 H 3.399741 2.162577 3.849188 4.290472 2.394438 9 H 4.036576 3.458469 3.781602 5.122690 4.290445 10 H 2.731394 2.771015 2.123032 3.781557 3.849205 11 C 2.473509 2.882648 2.459222 2.919325 3.574271 12 H 2.536996 2.751051 2.952756 2.722867 3.110658 13 H 2.561438 3.409149 2.257687 2.793756 4.164676 14 C 3.168620 3.198392 2.979369 3.917096 3.994789 15 H 3.737667 3.905131 3.231341 4.548733 4.833000 16 H 3.719308 3.345009 3.748865 4.503294 3.959671 6 7 8 9 10 6 C 0.000000 7 C 1.340702 0.000000 8 H 1.103721 2.122534 0.000000 9 H 2.135823 1.097499 2.478310 0.000000 10 H 2.147546 1.098618 3.119751 1.850597 0.000000 11 C 3.199175 3.169091 3.995944 3.917792 2.979118 12 H 3.346741 3.720601 3.962161 4.505060 3.749056 13 H 3.905768 3.737438 4.833991 4.548437 3.230271 14 C 2.882260 2.473681 3.573881 2.919828 2.459486 15 H 3.408096 2.560588 4.163295 2.792658 2.257621 16 H 2.750359 2.537808 3.109881 2.724656 2.953656 11 12 13 14 15 11 C 0.000000 12 H 1.098381 0.000000 13 H 1.098516 1.850929 0.000000 14 C 1.331809 2.133565 2.134779 0.000000 15 H 2.134786 3.121842 2.515793 1.098518 0.000000 16 H 2.133558 2.512106 3.121836 1.098379 1.850930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1503798 3.3843292 2.2213693 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8474337344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000522 -0.000002 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) = 0.881702531182E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=6.34D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.64D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.71D-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 -0.007749257 -0.002904497 0.002932955 2 6 -0.001027297 -0.000268485 0.000201633 3 1 -0.000094147 -0.000301838 -0.000121969 4 1 -0.001395465 -0.000249011 0.000573724 5 1 -0.000139841 0.000094839 -0.000022351 6 6 -0.001025964 0.000262735 0.000197675 7 6 -0.007757713 0.002858347 0.002929586 8 1 -0.000138994 -0.000095676 -0.000022754 9 1 -0.001395658 0.000240989 0.000573872 10 1 -0.000095850 0.000300632 -0.000122109 11 6 0.009352224 0.000172853 -0.003243733 12 1 0.000429368 0.000000659 -0.000094510 13 1 0.000626808 -0.000012343 -0.000222267 14 6 0.009355110 -0.000117462 -0.003242968 15 1 0.000625793 0.000015981 -0.000221749 16 1 0.000430884 0.000002276 -0.000095035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009355110 RMS 0.002733473 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 = 0.000000532 at pt 68 Maximum DWI gradient std dev = 0.004773979 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 2.49494 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523625 -1.479157 0.578254 2 6 0 -1.231103 -0.725933 -0.274638 3 1 0 -0.008118 -1.067439 1.456532 4 1 0 -0.454744 -2.569353 0.471883 5 1 0 -1.796038 -1.200010 -1.096064 6 6 0 -1.235110 0.719430 -0.274593 7 6 0 -0.531655 1.476520 0.578204 8 1 0 -1.802822 1.190419 -1.095881 9 1 0 -0.468854 2.567087 0.471880 10 1 0 -0.013666 1.067619 1.456337 11 6 0 1.670183 -0.661217 -0.317965 12 1 0 1.326497 -1.253779 -1.176492 13 1 0 2.056207 -1.251962 0.523787 14 6 0 1.666071 0.669867 -0.319081 15 1 0 2.048537 1.264407 0.521625 16 1 0 1.318616 1.258844 -1.178555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339887 0.000000 3 H 1.098468 2.146921 0.000000 4 H 1.097537 2.135000 1.850610 0.000000 5 H 2.121390 1.103920 3.119291 2.476414 0.000000 6 C 2.463198 1.445368 2.774023 3.461545 2.161875 7 C 2.955688 2.463202 2.741765 4.048001 3.400831 8 H 3.400840 2.161876 3.851454 4.290814 2.390439 9 H 4.048013 3.461545 3.793626 5.136460 4.290791 10 H 2.741743 2.774033 2.135065 3.793582 3.851460 11 C 2.506995 2.902331 2.475995 2.963133 3.593108 12 H 2.559859 2.762840 2.957827 2.760561 3.124034 13 H 2.590389 3.423536 2.272774 2.836034 4.179283 14 C 3.196605 3.216186 2.995654 3.951712 4.010778 15 H 3.761166 3.918103 3.246750 4.578931 4.844691 16 H 3.738566 3.355216 3.757060 4.530325 3.969111 6 7 8 9 10 6 C 0.000000 7 C 1.339887 0.000000 8 H 1.103921 2.121386 0.000000 9 H 2.134996 1.097536 2.476401 0.000000 10 H 2.146924 1.098467 3.119291 1.850610 0.000000 11 C 3.216953 3.197050 4.011916 3.952377 2.995391 12 H 3.356904 3.739816 3.971555 4.532046 3.757222 13 H 3.918745 3.760931 4.845684 4.578620 3.245686 14 C 2.901945 2.507151 3.592716 2.963607 2.476253 15 H 3.422470 2.589514 4.177890 2.834909 2.272684 16 H 2.762178 2.560681 3.123283 2.762333 2.958749 11 12 13 14 15 11 C 0.000000 12 H 1.098325 0.000000 13 H 1.098426 1.850250 0.000000 14 C 1.331091 2.133279 2.134493 0.000000 15 H 2.134500 3.121891 2.516382 1.098428 0.000000 16 H 2.133272 2.512636 3.121883 1.098323 1.850251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1303804 3.3316031 2.1955160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5421585176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000483 -0.000001 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) = 0.868018742153E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.15D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.14D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-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 -0.006438213 -0.002279311 0.002337729 2 6 -0.001116177 -0.000179968 0.000221874 3 1 -0.000100697 -0.000261570 -0.000101072 4 1 -0.001171592 -0.000164252 0.000470195 5 1 -0.000159691 0.000075487 0.000005450 6 6 -0.001114414 0.000173376 0.000218968 7 6 -0.006445013 0.002241242 0.002335515 8 1 -0.000158838 -0.000076434 0.000005066 9 1 -0.001171492 0.000157588 0.000470183 10 1 -0.000102209 0.000260557 -0.000101047 11 6 0.007992408 0.000121430 -0.002647510 12 1 0.000407164 0.000003306 -0.000089547 13 1 0.000587814 -0.000005964 -0.000194445 14 6 0.007995353 -0.000074254 -0.002647275 15 1 0.000587196 0.000009362 -0.000194093 16 1 0.000408403 -0.000000596 -0.000089992 ------------------------------------------------------------------- Cartesian Forces: Max 0.007995353 RMS 0.002296779 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 = 0.000000612 at pt 68 Maximum DWI gradient std dev = 0.005458940 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 2.74450 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537668 -1.483822 0.583170 2 6 0 -1.233908 -0.726322 -0.274089 3 1 0 -0.010152 -1.073451 1.454757 4 1 0 -0.484765 -2.575579 0.483503 5 1 0 -1.800753 -1.198148 -1.095753 6 6 0 -1.237910 0.719803 -0.274050 7 6 0 -0.545711 1.481102 0.583117 8 1 0 -1.807514 1.188529 -1.095580 9 1 0 -0.498883 2.573140 0.483499 10 1 0 -0.015736 1.073611 1.454562 11 6 0 1.687904 -0.660861 -0.323641 12 1 0 1.337259 -1.253937 -1.178938 13 1 0 2.071830 -1.252085 0.518641 14 6 0 1.683799 0.669616 -0.324757 15 1 0 2.064146 1.264620 0.516489 16 1 0 1.329409 1.259072 -1.181010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339198 0.000000 3 H 1.098336 2.146389 0.000000 4 H 1.097572 2.134224 1.850670 0.000000 5 H 2.120325 1.104112 3.118798 2.474508 0.000000 6 C 2.465994 1.446130 2.777035 3.464196 2.161139 7 C 2.964935 2.465996 2.751785 4.058361 3.401781 8 H 3.401790 2.161140 3.853737 4.290883 2.386686 9 H 4.058372 3.464196 3.805237 5.148739 4.290864 10 H 2.751763 2.777037 2.147069 3.805198 3.853736 11 C 2.540224 2.922965 2.493256 3.006346 3.613248 12 H 2.583258 2.776334 2.963856 2.798252 3.139610 13 H 2.620562 3.439877 2.289732 2.879071 4.195960 14 C 3.224367 3.234846 3.012378 3.985880 4.028037 15 H 3.785210 3.932687 3.263378 4.609248 4.858188 16 H 3.757895 3.366733 3.765947 4.557014 3.980341 6 7 8 9 10 6 C 0.000000 7 C 1.339198 0.000000 8 H 1.104113 2.120322 0.000000 9 H 2.134222 1.097572 2.474501 0.000000 10 H 2.146390 1.098335 3.118797 1.850671 0.000000 11 C 3.235595 3.224787 4.029153 3.986512 3.012107 12 H 3.368377 3.759103 3.982736 4.558688 3.766085 13 H 3.933329 3.784969 4.859178 4.608920 3.262322 14 C 2.922580 2.540366 3.612853 3.006790 2.493513 15 H 3.438801 2.619667 4.194556 2.877921 2.289624 16 H 2.775701 2.584089 3.138879 2.800004 2.964803 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.098355 1.849695 0.000000 14 C 1.330484 2.133020 2.134203 0.000000 15 H 2.134211 3.121853 2.516718 1.098357 0.000000 16 H 2.133012 2.513022 3.121844 1.098281 1.849695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124099 3.2784026 2.1695438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2357532416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000424 -0.000001 0.000106 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) = 0.856513565842E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.16D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.66D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.20D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-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 -0.005307410 -0.001746562 0.001830186 2 6 -0.001217325 -0.000120469 0.000246040 3 1 -0.000103908 -0.000218187 -0.000084649 4 1 -0.000954207 -0.000099282 0.000372484 5 1 -0.000169371 0.000059392 0.000022751 6 6 -0.001215332 0.000113157 0.000243883 7 6 -0.005312590 0.001715312 0.001828764 8 1 -0.000168557 -0.000060378 0.000022396 9 1 -0.000953914 0.000093912 0.000372385 10 1 -0.000105195 0.000217297 -0.000084518 11 6 0.006836066 0.000086172 -0.002138889 12 1 0.000375966 0.000004824 -0.000079079 13 1 0.000540165 -0.000001992 -0.000166755 14 6 0.006838815 -0.000045937 -0.002139017 15 1 0.000539835 0.000005109 -0.000166530 16 1 0.000376961 -0.000002369 -0.000079453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838815 RMS 0.001926211 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 = 0.006086678 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 2.99404 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551433 -1.488003 0.587713 2 6 0 -1.237548 -0.726637 -0.273364 3 1 0 -0.012704 -1.079223 1.453022 4 1 0 -0.513584 -2.580965 0.494268 5 1 0 -1.806595 -1.196430 -1.094911 6 6 0 -1.241544 0.720096 -0.273331 7 6 0 -0.559488 1.485202 0.587656 8 1 0 -1.813329 1.186778 -1.094750 9 1 0 -0.527706 2.578361 0.494261 10 1 0 -0.018326 1.079362 1.452829 11 6 0 1.706019 -0.660546 -0.329084 12 1 0 1.349012 -1.254037 -1.181415 13 1 0 2.088825 -1.252105 0.513401 14 6 0 1.701922 0.669408 -0.330200 15 1 0 2.081132 1.264739 0.511255 16 1 0 1.341193 1.259246 -1.183498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338613 0.000000 3 H 1.098221 2.145919 0.000000 4 H 1.097602 2.133521 1.850761 0.000000 5 H 2.119356 1.104291 3.118292 2.472711 0.000000 6 C 2.468471 1.446738 2.779908 3.466429 2.160405 7 C 2.973216 2.468472 2.761179 4.067498 3.402566 8 H 3.402574 2.160406 3.855924 4.290710 2.383218 9 H 4.067506 3.466430 3.816067 5.159345 4.290696 10 H 2.761158 2.779907 2.158592 3.816033 3.855920 11 C 2.573186 2.944836 2.511016 3.048368 3.634847 12 H 2.606961 2.791595 2.970706 2.835122 3.157318 13 H 2.651817 3.458306 2.308506 2.922117 4.214744 14 C 3.251860 3.254637 3.029445 4.019096 4.046706 15 H 3.809702 3.949031 3.281042 4.639211 4.873556 16 H 3.777115 3.379642 3.775277 4.582828 3.993340 6 7 8 9 10 6 C 0.000000 7 C 1.338613 0.000000 8 H 1.104291 2.119354 0.000000 9 H 2.133521 1.097601 2.472708 0.000000 10 H 2.145918 1.098221 3.118290 1.850762 0.000000 11 C 3.255366 3.252256 4.047797 4.019694 3.029168 12 H 3.381243 3.778282 3.995684 4.584456 3.775395 13 H 3.949669 3.809453 4.874537 4.638865 3.279992 14 C 2.944452 2.573316 3.634446 3.048783 2.511276 15 H 3.457223 2.650908 4.213331 2.920946 2.308386 16 H 2.790989 2.607802 3.156602 2.836851 2.971678 11 12 13 14 15 11 C 0.000000 12 H 1.098251 0.000000 13 H 1.098301 1.849251 0.000000 14 C 1.329961 2.132781 2.133910 0.000000 15 H 2.133917 3.121757 2.516857 1.098302 0.000000 16 H 2.132774 2.513296 3.121747 1.098250 1.849251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0967026 3.2246051 2.1434052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9286667637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000345 -0.000001 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) = 0.846871637291E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=6.06D-07 Max=3.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.57D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-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 -0.004343363 -0.001301252 0.001402838 2 6 -0.001318826 -0.000079323 0.000268624 3 1 -0.000103899 -0.000174966 -0.000071258 4 1 -0.000756819 -0.000054322 0.000285558 5 1 -0.000173252 0.000045794 0.000033435 6 6 -0.001316764 0.000071429 0.000266998 7 6 -0.004347052 0.001275711 0.001401935 8 1 -0.000172501 -0.000046780 0.000033108 9 1 -0.000756418 0.000050106 0.000285420 10 1 -0.000104959 0.000174156 -0.000071061 11 6 0.005863200 0.000061194 -0.001710302 12 1 0.000341844 0.000005562 -0.000066157 13 1 0.000490346 0.000000277 -0.000141060 14 6 0.005865619 -0.000026774 -0.001710672 15 1 0.000490213 0.000002554 -0.000140933 16 1 0.000342630 -0.000003367 -0.000066474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865619 RMS 0.001617087 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 = 0.006465041 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 3.24355 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564827 -1.491636 0.591803 2 6 0 -1.242208 -0.726893 -0.272424 3 1 0 -0.015763 -1.084525 1.451261 4 1 0 -0.540581 -2.585467 0.503924 5 1 0 -1.813656 -1.194891 -1.093546 6 6 0 -1.246197 0.720324 -0.272396 7 6 0 -0.572892 1.488756 0.591744 8 1 0 -1.820362 1.185198 -1.093397 9 1 0 -0.554702 2.582708 0.503912 10 1 0 -0.021420 1.084640 1.451073 11 6 0 1.724585 -0.660264 -0.334243 12 1 0 1.361677 -1.254092 -1.183815 13 1 0 2.107130 -1.252049 0.508149 14 6 0 1.720497 0.669235 -0.335361 15 1 0 2.099432 1.264788 0.506007 16 1 0 1.353886 1.259380 -1.185908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338120 0.000000 3 H 1.098125 2.145497 0.000000 4 H 1.097624 2.132907 1.850867 0.000000 5 H 2.118498 1.104453 3.117795 2.471100 0.000000 6 C 2.470602 1.447223 2.782525 3.468260 2.159710 7 C 2.980403 2.470602 2.769646 4.075298 3.403184 8 H 3.403191 2.159711 3.857915 4.290360 2.380099 9 H 4.075305 3.468260 3.825772 5.168195 4.290349 10 H 2.769628 2.782521 2.169173 3.825743 3.857909 11 C 2.605791 2.968185 2.529196 3.088674 3.658076 12 H 2.630715 2.808699 2.978208 2.870472 3.177168 13 H 2.683981 3.478958 2.328991 2.964523 4.235712 14 C 3.278979 3.275783 3.046685 4.050921 4.066946 15 H 3.834516 3.967280 3.299520 4.668420 4.890895 16 H 3.796025 3.394030 3.784771 4.607319 4.008154 6 7 8 9 10 6 C 0.000000 7 C 1.338120 0.000000 8 H 1.104453 2.118497 0.000000 9 H 2.132907 1.097623 2.471098 0.000000 10 H 2.145495 1.098125 3.117793 1.850868 0.000000 11 C 3.276492 3.279351 4.068009 4.051484 3.046404 12 H 3.395587 3.797154 4.010447 4.608901 3.784873 13 H 3.967910 3.834256 4.891862 4.668054 3.298476 14 C 2.967802 2.605911 3.657666 3.089060 2.529463 15 H 3.477871 2.683063 4.234290 2.963334 2.328866 16 H 2.808117 2.631565 3.176462 2.872177 2.979206 11 12 13 14 15 11 C 0.000000 12 H 1.098229 0.000000 13 H 1.098259 1.848904 0.000000 14 C 1.329506 2.132560 2.133617 0.000000 15 H 2.133625 3.121624 2.516850 1.098260 0.000000 16 H 2.132553 2.513484 3.121614 1.098228 1.848903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0834960 3.1702058 2.1170931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6216716111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000251 -0.000001 0.000068 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) = 0.838783868867E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=5.98D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=6.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=7.02D-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 -0.003533481 -0.000939441 0.001048339 2 6 -0.001407905 -0.000050200 0.000285699 3 1 -0.000099654 -0.000134648 -0.000061402 4 1 -0.000587752 -0.000026644 0.000212519 5 1 -0.000174813 0.000034347 0.000040699 6 6 -0.001405877 0.000041877 0.000284431 7 6 -0.003535894 0.000918633 0.001047781 8 1 -0.000174142 -0.000035319 0.000040400 9 1 -0.000587312 0.000023402 0.000212371 10 1 -0.000100494 0.000133900 -0.000061171 11 6 0.005052051 0.000043211 -0.001353564 12 1 0.000308178 0.000005760 -0.000052652 13 1 0.000442107 0.000001477 -0.000118249 14 6 0.005054098 -0.000013623 -0.001354087 15 1 0.000442101 0.000001080 -0.000118194 16 1 0.000308790 -0.000003811 -0.000052921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054098 RMS 0.001363960 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 = 0.006482367 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 3.49304 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577728 -1.494675 0.595353 2 6 0 -1.248031 -0.727104 -0.271241 3 1 0 -0.019202 -1.089152 1.449350 4 1 0 -0.565296 -2.589096 0.512303 5 1 0 -1.822083 -1.193565 -1.091609 6 6 0 -1.252013 0.720501 -0.271217 7 6 0 -0.585799 1.491719 0.595292 8 1 0 -1.828759 1.183826 -1.091473 9 1 0 -0.579412 2.586196 0.512286 10 1 0 -0.024892 1.089242 1.449168 11 6 0 1.743604 -0.660009 -0.339057 12 1 0 1.375153 -1.254115 -1.186027 13 1 0 2.126652 -1.251935 0.502968 14 6 0 1.739524 0.669092 -0.340177 15 1 0 2.118954 1.264787 0.500828 16 1 0 1.367389 1.259485 -1.188130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337706 0.000000 3 H 1.098048 2.145118 0.000000 4 H 1.097639 2.132390 1.850975 0.000000 5 H 2.117765 1.104593 3.117331 2.469728 0.000000 6 C 2.472368 1.447610 2.784782 3.469714 2.159091 7 C 2.986405 2.472369 2.776930 4.081711 3.403644 8 H 3.403649 2.159092 3.859625 4.289916 2.377400 9 H 4.081716 3.469715 3.834072 5.175311 4.289908 10 H 2.776915 2.784778 2.178401 3.834048 3.859619 11 C 2.637872 2.993156 2.547557 3.126853 3.683089 12 H 2.654228 2.827662 2.986076 2.903764 3.199203 13 H 2.716823 3.501905 2.350920 3.005774 4.258943 14 C 3.305564 3.298424 3.063812 4.081018 4.088910 15 H 3.859489 3.987519 3.318499 4.696568 4.910309 16 H 3.814405 3.409933 3.794078 4.630154 4.024861 6 7 8 9 10 6 C 0.000000 7 C 1.337706 0.000000 8 H 1.104593 2.117764 0.000000 9 H 2.132390 1.097638 2.469727 0.000000 10 H 2.145116 1.098048 3.117329 1.850976 0.000000 11 C 3.299110 3.305913 4.089943 4.081548 3.063529 12 H 3.411449 3.815499 4.027101 4.631692 3.794166 13 H 3.988138 3.859217 4.911257 4.696181 3.317461 14 C 2.992773 2.637981 3.682667 3.127211 2.547832 15 H 3.500817 2.715899 4.257513 3.004568 2.350796 16 H 2.827101 2.655084 3.198504 2.905445 2.987101 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098229 1.848637 0.000000 14 C 1.329108 2.132358 2.133332 0.000000 15 H 2.133340 3.121472 2.516735 1.098230 0.000000 16 H 2.132351 2.513612 3.121462 1.098214 1.848637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0729811 3.1153738 2.0906570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3160873681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000146 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) = 0.831959397124E-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=1.41D-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=5.92D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.43D-08 Max=5.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-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 -0.002865472 -0.000656673 0.000759192 2 6 -0.001474567 -0.000029621 0.000296010 3 1 -0.000090824 -0.000099616 -0.000055991 4 1 -0.000450561 -0.000011697 0.000154420 5 1 -0.000176023 0.000025024 0.000046680 6 6 -0.001472638 0.000021030 0.000294996 7 6 -0.002866865 0.000639738 0.000758858 8 1 -0.000175437 -0.000025982 0.000046409 9 1 -0.000450128 0.000009231 0.000154281 10 1 -0.000091468 0.000098935 -0.000055746 11 6 0.004381575 0.000030217 -0.001060760 12 1 0.000276652 0.000005620 -0.000039653 13 1 0.000397648 0.000002084 -0.000098720 14 6 0.004383268 -0.000004616 -0.001061374 15 1 0.000397714 0.000000220 -0.000098716 16 1 0.000277126 -0.000003894 -0.000039885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383268 RMS 0.001160650 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 = 0.006158874 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 3.74251 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590008 -1.497111 0.598281 2 6 0 -1.255086 -0.727278 -0.269801 3 1 0 -0.022772 -1.092972 1.447102 4 1 0 -0.587500 -2.591915 0.519344 5 1 0 -1.832037 -1.192477 -1.089010 6 6 0 -1.259059 0.720634 -0.269781 7 6 0 -0.598083 1.494083 0.598219 8 1 0 -1.838682 1.182683 -1.088887 9 1 0 -0.601605 2.588887 0.519320 10 1 0 -0.028491 1.093035 1.446928 11 6 0 1.763013 -0.659779 -0.343458 12 1 0 1.389296 -1.254116 -1.187944 13 1 0 2.147257 -1.251781 0.497942 14 6 0 1.758941 0.668975 -0.344581 15 1 0 2.139561 1.264753 0.495801 16 1 0 1.381556 1.259572 -1.190058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337362 0.000000 3 H 1.097990 2.144781 0.000000 4 H 1.097649 2.131969 1.851077 0.000000 5 H 2.117165 1.104711 3.116922 2.468623 0.000000 6 C 2.473773 1.447917 2.786621 3.470834 2.158572 7 C 2.991205 2.473773 2.782883 4.086773 3.403967 8 H 3.403971 2.158573 3.861007 4.289458 2.375169 9 H 4.086777 3.470835 3.840821 5.180821 4.289452 10 H 2.782869 2.786617 2.186015 3.840803 3.861001 11 C 2.669214 3.019753 2.565694 3.162671 3.709987 12 H 2.677179 2.848386 2.993888 2.934665 3.223441 13 H 2.750068 3.527105 2.373846 3.045539 4.284473 14 C 3.331438 3.322571 3.080435 4.109204 4.112700 15 H 3.884448 4.009733 3.337592 4.723484 4.931855 16 H 3.832039 3.427291 3.802789 4.651149 4.043505 6 7 8 9 10 6 C 0.000000 7 C 1.337362 0.000000 8 H 1.104711 2.117164 0.000000 9 H 2.131970 1.097649 2.468623 0.000000 10 H 2.144778 1.097990 3.116920 1.851078 0.000000 11 C 3.323235 3.331764 4.113701 4.109700 3.080151 12 H 3.428767 3.833099 4.045694 4.652645 3.802866 13 H 4.010337 3.884162 4.932783 4.723074 3.336558 14 C 3.019369 2.669315 3.709553 3.163000 2.565979 15 H 3.526017 2.749141 4.283035 3.044318 2.373727 16 H 2.847843 2.678041 3.222744 2.936321 2.994940 11 12 13 14 15 11 C 0.000000 12 H 1.098206 0.000000 13 H 1.098209 1.848437 0.000000 14 C 1.328761 2.132176 2.133058 0.000000 15 H 2.133065 3.121313 2.516547 1.098210 0.000000 16 H 2.132170 2.513701 3.121303 1.098206 1.848437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652358 3.0604522 2.0641987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0136908701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000040 0.000000 0.000022 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) = 0.826137255549E-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=5.88D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-08 Max=5.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-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 -0.002325772 -0.000445912 0.000527120 2 6 -0.001513851 -0.000015752 0.000300913 3 1 -0.000078353 -0.000071515 -0.000055289 4 1 -0.000344487 -0.000004596 0.000110293 5 1 -0.000177361 0.000017884 0.000052477 6 6 -0.001512063 0.000007049 0.000300086 7 6 -0.002326407 0.000432098 0.000526935 8 1 -0.000176856 -0.000018832 0.000052229 9 1 -0.000344088 0.000002722 0.000110171 10 1 -0.000078836 0.000070913 -0.000055044 11 6 0.003831954 0.000020840 -0.000824176 12 1 0.000247949 0.000005324 -0.000027725 13 1 0.000358204 0.000002412 -0.000082594 14 6 0.003833342 0.000001496 -0.000824843 15 1 0.000358309 -0.000000333 -0.000082627 16 1 0.000248316 -0.000003798 -0.000027928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833342 RMS 0.001000144 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 = 0.005654386 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.99197 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601568 -1.498987 0.600526 2 6 0 -1.263350 -0.727424 -0.268102 3 1 0 -0.026148 -1.095963 1.444302 4 1 0 -0.607206 -2.594033 0.525075 5 1 0 -1.843636 -1.191625 -1.085648 6 6 0 -1.267314 0.720733 -0.268087 7 6 0 -0.609644 1.495890 0.600464 8 1 0 -1.850250 1.181768 -1.085539 9 1 0 -0.621297 2.590891 0.525046 10 1 0 -0.031893 1.096001 1.444138 11 6 0 1.782705 -0.659570 -0.347392 12 1 0 1.403913 -1.254105 -1.189470 13 1 0 2.168779 -1.251601 0.493132 14 6 0 1.778641 0.668881 -0.348519 15 1 0 2.161088 1.264698 0.490987 16 1 0 1.396194 1.259648 -1.191595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337078 0.000000 3 H 1.097950 2.144485 0.000000 4 H 1.097657 2.131639 1.851167 0.000000 5 H 2.116692 1.104806 3.116578 2.467780 0.000000 6 C 2.474846 1.448162 2.788037 3.471675 2.158163 7 C 2.994887 2.474846 2.787513 4.090619 3.404181 8 H 3.404184 2.158163 3.862059 4.289045 2.373402 9 H 4.090622 3.471675 3.846053 5.184943 4.289041 10 H 2.787503 2.788033 2.191971 3.846039 3.862054 11 C 2.699616 3.047842 2.583129 3.196095 3.738777 12 H 2.699260 2.870645 3.001139 2.963051 3.249809 13 H 2.783443 3.554399 2.397218 3.083705 4.312264 14 C 3.356446 3.348110 3.096150 4.135461 4.138324 15 H 3.909248 4.033800 3.356416 4.749149 4.955514 16 H 3.848743 3.445936 3.810501 4.670271 4.064046 6 7 8 9 10 6 C 0.000000 7 C 1.337079 0.000000 8 H 1.104806 2.116692 0.000000 9 H 2.131640 1.097657 2.467780 0.000000 10 H 2.144482 1.097949 3.116576 1.851168 0.000000 11 C 3.348752 3.356750 4.139293 4.135925 3.095865 12 H 3.447374 3.849772 4.066184 4.671727 3.810568 13 H 4.034389 3.908946 4.956418 4.748714 3.355385 14 C 3.047458 2.699707 3.738329 3.196395 2.583425 15 H 3.553313 2.782515 4.310818 3.082469 2.397107 16 H 2.870118 2.700125 3.249110 2.964682 3.002217 11 12 13 14 15 11 C 0.000000 12 H 1.098203 0.000000 13 H 1.098196 1.848290 0.000000 14 C 1.328457 2.132016 2.132799 0.000000 15 H 2.132806 3.121157 2.516311 1.098196 0.000000 16 H 2.132010 2.513766 3.121148 1.098203 1.848289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0601797 3.0058929 2.0378477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7163529681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000059 0.000000 0.000003 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) = 0.821095692156E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.34D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-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 -0.001898334 -0.000296580 0.000343060 2 6 -0.001526215 -0.000007451 0.000303025 3 1 -0.000064101 -0.000050809 -0.000058603 4 1 -0.000265547 -0.000001506 0.000077767 5 1 -0.000178378 0.000012870 0.000058450 6 6 -0.001524583 -0.000001228 0.000302343 7 6 -0.001898457 0.000285242 0.000342979 8 1 -0.000177947 -0.000013810 0.000058224 9 1 -0.000265192 0.000000066 0.000077663 10 1 -0.000064460 0.000050293 -0.000058365 11 6 0.003384320 0.000014050 -0.000635967 12 1 0.000222221 0.000005026 -0.000017065 13 1 0.000324288 0.000002648 -0.000069773 14 6 0.003385464 0.000005627 -0.000636659 15 1 0.000324411 -0.000000764 -0.000069832 16 1 0.000222510 -0.000003674 -0.000017247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385464 RMS 0.000874856 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 = 0.005185280 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.24142 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612356 -1.500388 0.602059 2 6 0 -1.272721 -0.727549 -0.266153 3 1 0 -0.029020 -1.098214 1.440757 4 1 0 -0.624624 -2.595589 0.529587 5 1 0 -1.856913 -1.190982 -1.081451 6 6 0 -1.276676 0.720805 -0.266141 7 6 0 -0.620431 1.497227 0.601998 8 1 0 -1.863498 1.181053 -1.081356 9 1 0 -0.638699 2.592346 0.529552 10 1 0 -0.034787 1.098228 1.440603 11 6 0 1.802553 -0.659380 -0.350832 12 1 0 1.418781 -1.254087 -1.190530 13 1 0 2.191058 -1.251405 0.488566 14 6 0 1.798496 0.668806 -0.351963 15 1 0 2.183373 1.264632 0.486417 16 1 0 1.411082 1.259718 -1.192667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336845 0.000000 3 H 1.097925 2.144231 0.000000 4 H 1.097664 2.131386 1.851245 0.000000 5 H 2.116332 1.104881 3.116301 2.467164 0.000000 6 C 2.475640 1.448359 2.789082 3.472293 2.157854 7 C 2.997626 2.475641 2.790985 4.093459 3.404315 8 H 3.404317 2.157854 3.862825 4.288703 2.372045 9 H 4.093461 3.472294 3.849965 5.187954 4.288700 10 H 2.790976 2.789078 2.196449 3.849954 3.862821 11 C 2.728934 3.077195 2.599427 3.227264 3.769363 12 H 2.720213 2.894115 3.007340 2.988968 3.278117 13 H 2.816736 3.583545 2.420512 3.120349 4.342197 14 C 3.380498 3.374840 3.110629 4.159917 4.165691 15 H 3.933804 4.059524 3.374683 4.773680 4.981181 16 H 3.864393 3.465611 3.816891 4.687606 4.086330 6 7 8 9 10 6 C 0.000000 7 C 1.336846 0.000000 8 H 1.104881 2.116332 0.000000 9 H 2.131386 1.097664 2.467164 0.000000 10 H 2.144228 1.097924 3.116299 1.851246 0.000000 11 C 3.375461 3.380782 4.166627 4.160349 3.110344 12 H 3.467013 3.865394 4.088420 4.689024 3.816950 13 H 4.060096 3.933486 4.982061 4.773219 3.373653 14 C 3.076809 2.729016 3.768900 3.227536 2.599735 15 H 3.582463 2.815809 4.340744 3.119099 2.420413 16 H 2.893600 2.721080 3.277415 2.990574 3.008443 11 12 13 14 15 11 C 0.000000 12 H 1.098204 0.000000 13 H 1.098189 1.848184 0.000000 14 C 1.328192 2.131876 2.132558 0.000000 15 H 2.132564 3.121009 2.516049 1.098189 0.000000 16 H 2.131871 2.513818 3.121001 1.098203 1.848183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0575809 2.9521542 2.0117285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4256261094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000146 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) = 0.816656274340E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=8.31D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564926 -0.000195534 0.000197937 2 6 -0.001516082 -0.000003679 0.000304592 3 1 -0.000050020 -0.000036777 -0.000064625 4 1 -0.000208174 -0.000000160 0.000054018 5 1 -0.000178399 0.000009732 0.000064582 6 6 -0.001514617 -0.000004870 0.000304028 7 6 -0.001564736 0.000186136 0.000197932 8 1 -0.000178032 -0.000010661 0.000064373 9 1 -0.000207862 -0.000000969 0.000053932 10 1 -0.000050288 0.000036346 -0.000064396 11 6 0.003020722 0.000009048 -0.000488091 12 1 0.000199357 0.000004837 -0.000007627 13 1 0.000295826 0.000002897 -0.000059993 14 6 0.003021686 0.000008469 -0.000488798 15 1 0.000295955 -0.000001180 -0.000060069 16 1 0.000199591 -0.000003635 -0.000007795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021686 RMS 0.000777303 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 = 0.004922335 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.49089 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622371 -1.501425 0.602885 2 6 0 -1.283051 -0.727657 -0.263962 3 1 0 -0.031156 -1.099879 1.436334 4 1 0 -0.640068 -2.596725 0.532990 5 1 0 -1.871805 -1.190506 -1.076387 6 6 0 -1.286998 0.720855 -0.263955 7 6 0 -0.630443 1.498204 0.602825 8 1 0 -1.878360 1.180498 -1.076305 9 1 0 -0.654124 2.593392 0.532950 10 1 0 -0.036942 1.099873 1.436191 11 6 0 1.822439 -0.659206 -0.353774 12 1 0 1.433674 -1.254066 -1.191069 13 1 0 2.213960 -1.251202 0.484240 14 6 0 1.818389 0.668748 -0.354910 15 1 0 2.206283 1.264562 0.482084 16 1 0 1.425993 1.259784 -1.193218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336653 0.000000 3 H 1.097913 2.144015 0.000000 4 H 1.097671 2.131192 1.851311 0.000000 5 H 2.116061 1.104941 3.116083 2.466723 0.000000 6 C 2.476221 1.448517 2.789838 3.472748 2.157626 7 C 2.999640 2.476222 2.793550 4.095536 3.404393 8 H 3.404395 2.157625 3.863372 4.288428 2.371013 9 H 4.095538 3.472749 3.852849 5.190137 4.288426 10 H 2.793542 2.789834 2.199760 3.852840 3.863368 11 C 2.757105 3.107543 2.614286 3.256420 3.801564 12 H 2.739850 2.918430 3.012100 3.012560 3.308079 13 H 2.849818 3.614276 2.443343 3.155675 4.374096 14 C 3.403577 3.402521 3.123686 4.182785 4.194626 15 H 3.958101 4.086683 3.392242 4.797275 5.008692 16 H 3.878925 3.486023 3.821758 4.703304 4.110115 6 7 8 9 10 6 C 0.000000 7 C 1.336653 0.000000 8 H 1.104941 2.116060 0.000000 9 H 2.131192 1.097670 2.466724 0.000000 10 H 2.144012 1.097912 3.116080 1.851312 0.000000 11 C 3.403121 3.403841 4.195531 4.183186 3.123401 12 H 3.487393 3.879900 4.112158 4.704687 3.821811 13 H 4.087237 3.957768 5.009546 4.796789 3.391213 14 C 3.107156 2.757178 3.801086 3.256666 2.614606 15 H 3.613199 2.848892 4.372637 3.154411 2.443257 16 H 2.917926 2.740719 3.307372 3.014142 3.013228 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098187 1.848111 0.000000 14 C 1.327961 2.131756 2.132336 0.000000 15 H 2.132342 3.120874 2.515777 1.098187 0.000000 16 H 2.131751 2.513863 3.120866 1.098207 1.848110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571157 2.8996151 1.9859410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1425209509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000217 0.000001 -0.000026 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) = 0.812681946273E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.27D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-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 -0.001306831 -0.000129334 0.000083601 2 6 -0.001489533 -0.000003303 0.000306662 3 1 -0.000037507 -0.000027979 -0.000071996 4 1 -0.000166777 0.000000476 0.000036551 5 1 -0.000177006 0.000008080 0.000070704 6 6 -0.001488243 -0.000005041 0.000306198 7 6 -0.001306469 0.000121447 0.000083651 8 1 -0.000176693 -0.000008992 0.000070511 9 1 -0.000166506 -0.000001384 0.000036481 10 1 -0.000037713 0.000027624 -0.000071779 11 6 0.002724627 0.000005223 -0.000372699 12 1 0.000179116 0.000004821 0.000000773 13 1 0.000272317 0.000003224 -0.000052889 14 6 0.002725461 0.000010532 -0.000373410 15 1 0.000272447 -0.000001646 -0.000052978 16 1 0.000179312 -0.000003748 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725461 RMS 0.000700827 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 = 0.000000164 at pt 34 Maximum DWI gradient std dev = 0.005082185 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 4.74038 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631652 -1.502203 0.603035 2 6 0 -1.294178 -0.727752 -0.261544 3 1 0 -0.032429 -1.101128 1.430970 4 1 0 -0.653867 -2.597569 0.535400 5 1 0 -1.888175 -1.190152 -1.070468 6 6 0 -1.298116 0.720888 -0.261540 7 6 0 -0.639720 1.498926 0.602975 8 1 0 -1.894703 1.180056 -1.070398 9 1 0 -0.667905 2.594155 0.535356 10 1 0 -0.038233 1.101106 1.430837 11 6 0 1.842272 -0.659048 -0.356240 12 1 0 1.448387 -1.254044 -1.191050 13 1 0 2.237395 -1.250998 0.480115 14 6 0 1.838229 0.668704 -0.357382 15 1 0 2.229727 1.264495 0.477951 16 1 0 1.440722 1.259847 -1.193211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336493 0.000000 3 H 1.097910 2.143834 0.000000 4 H 1.097676 2.131041 1.851369 0.000000 5 H 2.115854 1.104990 3.115912 2.466404 0.000000 6 C 2.476651 1.448646 2.790393 3.473086 2.157454 7 C 3.001141 2.476652 2.795471 4.097077 3.404437 8 H 3.404437 2.157454 3.863768 4.288206 2.370217 9 H 4.097078 3.473087 3.855005 5.191743 4.288205 10 H 2.795465 2.790391 2.202242 3.854998 3.863765 11 C 2.784137 3.138632 2.627558 3.283838 3.835157 12 H 2.758058 2.943234 3.015160 3.034001 3.339351 13 H 2.882645 3.646348 2.465499 3.189937 4.407758 14 C 3.425719 3.430926 3.135262 4.204300 4.224917 15 H 3.982180 4.115071 3.409071 4.820160 5.037857 16 H 3.892320 3.506884 3.825010 4.717526 4.135108 6 7 8 9 10 6 C 0.000000 7 C 1.336493 0.000000 8 H 1.104990 2.115853 0.000000 9 H 2.131041 1.097676 2.466405 0.000000 10 H 2.143832 1.097909 3.115910 1.851369 0.000000 11 C 3.431506 3.425965 4.225791 4.204671 3.134978 12 H 3.508222 3.893271 4.137106 4.718877 3.825057 13 H 4.115607 3.981830 5.038685 4.819649 3.408042 14 C 3.138243 2.784203 3.834665 3.284059 2.627890 15 H 3.645275 2.881721 4.406295 3.188661 2.465427 16 H 2.942741 2.758928 3.338639 3.035561 3.016312 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098188 1.848062 0.000000 14 C 1.327759 2.131652 2.132133 0.000000 15 H 2.132138 3.120752 2.515506 1.098188 0.000000 16 H 2.131647 2.513903 3.120745 1.098213 1.848062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584431 2.8485358 1.9605555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8675271379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000273 0.000001 -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) = 0.809070839053E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=4.46D-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= 43 RMS=8.25D-08 Max=4.93D-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 -0.001106839 -0.000086366 -0.000006720 2 6 -0.001452362 -0.000005239 0.000309253 3 1 -0.000027224 -0.000022828 -0.000079682 4 1 -0.000136684 0.000000809 0.000023514 5 1 -0.000174147 0.000007479 0.000076620 6 6 -0.001451244 -0.000002855 0.000308873 7 6 -0.001106403 0.000079662 -0.000006628 8 1 -0.000173880 -0.000008369 0.000076441 9 1 -0.000136449 -0.000001557 0.000023456 10 1 -0.000027388 0.000022534 -0.000079477 11 6 0.002481561 0.000002116 -0.000282661 12 1 0.000161192 0.000005012 0.000008395 13 1 0.000253032 0.000003672 -0.000048079 14 6 0.002482309 0.000012193 -0.000283373 15 1 0.000253162 -0.000002213 -0.000048177 16 1 0.000161363 -0.000004050 0.000008245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482309 RMS 0.000640003 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 = 0.000000120 at pt 34 Maximum DWI gradient std dev = 0.005737613 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 4.98988 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640259 -1.502809 0.602553 2 6 0 -1.305950 -0.727837 -0.258914 3 1 0 -0.032807 -1.102103 1.424656 4 1 0 -0.666315 -2.598217 0.536927 5 1 0 -1.905848 -1.189880 -1.063732 6 6 0 -1.309880 0.720909 -0.258913 7 6 0 -0.648323 1.499480 0.602495 8 1 0 -1.912350 1.179691 -1.063674 9 1 0 -0.680334 2.594730 0.536879 10 1 0 -0.038624 1.102070 1.424534 11 6 0 1.861986 -0.658902 -0.358264 12 1 0 1.462741 -1.254021 -1.190448 13 1 0 2.261314 -1.250798 0.476136 14 6 0 1.857950 0.668672 -0.359411 15 1 0 2.253657 1.264433 0.473962 16 1 0 1.455092 1.259906 -1.192622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336358 0.000000 3 H 1.097915 2.143684 0.000000 4 H 1.097681 2.130919 1.851419 0.000000 5 H 2.115691 1.105030 3.115777 2.466164 0.000000 6 C 2.476981 1.448751 2.790823 3.473345 2.157319 7 C 3.002299 2.476982 2.796970 4.098260 3.404458 8 H 3.404458 2.157319 3.864072 4.288020 2.369580 9 H 4.098261 3.473346 3.856684 5.192965 4.288019 10 H 2.796965 2.790820 2.204181 3.856678 3.864069 11 C 2.810085 3.170244 2.639218 3.309775 3.869909 12 H 2.774771 2.968211 3.016374 3.053451 3.371581 13 H 2.915238 3.679560 2.486924 3.223390 4.442988 14 C 3.446992 3.459856 3.145394 4.224677 4.256343 15 H 4.006109 4.144521 3.425234 4.842547 5.068494 16 H 3.904579 3.527930 3.826627 4.730414 4.161007 6 7 8 9 10 6 C 0.000000 7 C 1.336358 0.000000 8 H 1.105031 2.115690 0.000000 9 H 2.130920 1.097681 2.466164 0.000000 10 H 2.143681 1.097914 3.115775 1.851420 0.000000 11 C 3.460417 3.447220 4.257187 4.225021 3.145110 12 H 3.529239 3.905509 4.162963 4.731734 3.826669 13 H 4.145039 4.005744 5.069296 4.842011 3.424203 14 C 3.169854 2.810144 3.869404 3.309973 2.639562 15 H 3.678494 2.914319 4.441522 3.222104 2.486866 16 H 2.967726 2.775643 3.370864 3.054992 3.017550 11 12 13 14 15 11 C 0.000000 12 H 1.098222 0.000000 13 H 1.098192 1.848034 0.000000 14 C 1.327581 2.131563 2.131949 0.000000 15 H 2.131954 3.120644 2.515244 1.098192 0.000000 16 H 2.131558 2.513939 3.120638 1.098222 1.848034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612620 2.7990625 1.9356183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6007695795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000316 0.000001 -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) = 0.805748597207E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-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=8.22D-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 -0.000950550 -0.000057889 -0.000078431 2 6 -0.001409067 -0.000008585 0.000311923 3 1 -0.000019251 -0.000019983 -0.000087060 4 1 -0.000114398 0.000001009 0.000013634 5 1 -0.000170022 0.000007546 0.000082167 6 6 -0.001408121 0.000000764 0.000311616 7 6 -0.000950095 0.000052110 -0.000078307 8 1 -0.000169794 -0.000008408 0.000082003 9 1 -0.000114197 -0.000001639 0.000013590 10 1 -0.000019385 0.000019745 -0.000086867 11 6 0.002279505 -0.000000619 -0.000211950 12 1 0.000145250 0.000005431 0.000015520 13 1 0.000237190 0.000004281 -0.000045224 14 6 0.002280204 0.000013722 -0.000212660 15 1 0.000237322 -0.000002924 -0.000045329 16 1 0.000145408 -0.000004562 0.000015375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280204 RMS 0.000590676 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 = 0.006749119 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 5.23940 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648258 -1.503302 0.601492 2 6 0 -1.318237 -0.727915 -0.256088 3 1 0 -0.032312 -1.102906 1.417418 4 1 0 -0.677652 -2.598737 0.537673 5 1 0 -1.924642 -1.189663 -1.056234 6 6 0 -1.322159 0.720918 -0.256089 7 6 0 -0.656319 1.499924 0.601436 8 1 0 -1.931120 1.179375 -1.056186 9 1 0 -0.691654 2.595184 0.537622 10 1 0 -0.038143 1.102868 1.417306 11 6 0 1.881539 -0.658768 -0.359883 12 1 0 1.476584 -1.253996 -1.189240 13 1 0 2.285706 -1.250603 0.472234 14 6 0 1.877510 0.668650 -0.361037 15 1 0 2.278061 1.264380 0.470050 16 1 0 1.468951 1.259961 -1.191427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336242 0.000000 3 H 1.097926 2.143559 0.000000 4 H 1.097686 2.130817 1.851466 0.000000 5 H 2.115557 1.105066 3.115669 2.465971 0.000000 6 C 2.477246 1.448838 2.791176 3.473551 2.157206 7 C 3.003238 2.477246 2.798203 4.099213 3.404466 8 H 3.404466 2.157206 3.864323 4.287855 2.369047 9 H 4.099213 3.473552 3.858062 5.193939 4.287855 10 H 2.798198 2.791174 2.205781 3.858057 3.864320 11 C 2.835023 3.202206 2.649318 3.334448 3.905607 12 H 2.789952 2.993086 3.015669 3.071040 3.404433 13 H 2.947662 3.713767 2.507667 3.256261 4.479616 14 C 3.467470 3.489156 3.154161 4.244096 4.288704 15 H 4.029973 4.174910 3.440839 4.864615 5.100449 16 H 3.915707 3.548933 3.826618 4.742071 4.187530 6 7 8 9 10 6 C 0.000000 7 C 1.336242 0.000000 8 H 1.105066 2.115557 0.000000 9 H 2.130818 1.097685 2.465971 0.000000 10 H 2.143556 1.097925 3.115666 1.851466 0.000000 11 C 3.489698 3.467681 4.289520 4.244413 3.153877 12 H 3.550214 3.916615 4.189445 4.743363 3.826654 13 H 4.175410 4.029592 5.101224 4.864055 3.439805 14 C 3.201816 2.835076 3.905091 3.334624 2.649674 15 H 3.712709 2.946749 4.478150 3.254967 2.507624 16 H 2.992611 2.790827 3.403714 3.072563 3.016869 11 12 13 14 15 11 C 0.000000 12 H 1.098234 0.000000 13 H 1.098198 1.848022 0.000000 14 C 1.327425 2.131486 2.131783 0.000000 15 H 2.131788 3.120549 2.514996 1.098199 0.000000 16 H 2.131482 2.513969 3.120543 1.098233 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653362 2.7512537 1.9111591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3421766677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000349 0.000001 -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) = 0.802661239269E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=4.43D-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=8.20D-08 Max=4.94D-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 -0.000826684 -0.000038010 -0.000135808 2 6 -0.001362717 -0.000012689 0.000314237 3 1 -0.000013350 -0.000018493 -0.000093835 4 1 -0.000097476 0.000001167 0.000006050 5 1 -0.000164924 0.000007994 0.000087248 6 6 -0.001361935 0.000005153 0.000313993 7 6 -0.000826239 0.000032975 -0.000135656 8 1 -0.000164727 -0.000008830 0.000087098 9 1 -0.000097304 -0.000001707 0.000006018 10 1 -0.000013465 0.000018297 -0.000093657 11 6 0.002108890 -0.000003249 -0.000155737 12 1 0.000130966 0.000006100 0.000022441 13 1 0.000224073 0.000005092 -0.000044069 14 6 0.002109564 0.000015333 -0.000156443 15 1 0.000224210 -0.000003823 -0.000044179 16 1 0.000131119 -0.000005310 0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109564 RMS 0.000549785 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 = 0.008082433 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 5.48894 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655714 -1.503722 0.599903 2 6 0 -1.330933 -0.727986 -0.253082 3 1 0 -0.031003 -1.103602 1.409294 4 1 0 -0.688063 -2.599173 0.537729 5 1 0 -1.944387 -1.189483 -1.048027 6 6 0 -1.334848 0.720919 -0.253086 7 6 0 -0.663771 1.500299 0.599849 8 1 0 -1.950844 1.179091 -1.047988 9 1 0 -0.702050 2.595558 0.537677 10 1 0 -0.036845 1.103562 1.409191 11 6 0 1.900904 -0.658644 -0.361134 12 1 0 1.489784 -1.253971 -1.187399 13 1 0 2.310589 -1.250417 0.468336 14 6 0 1.896882 0.668637 -0.362294 15 1 0 2.302956 1.264337 0.466141 16 1 0 1.482166 1.260010 -1.189600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336141 0.000000 3 H 1.097941 2.143456 0.000000 4 H 1.097690 2.130729 1.851509 0.000000 5 H 2.115443 1.105098 3.115581 2.465805 0.000000 6 C 2.477467 1.448910 2.791487 3.473720 2.157106 7 C 3.004032 2.477468 2.799267 4.100014 3.404467 8 H 3.404467 2.157106 3.864546 4.287703 2.368584 9 H 4.100014 3.473721 3.859249 5.194749 4.287703 10 H 2.799263 2.791484 2.207171 3.859245 3.864543 11 C 2.859029 3.234386 2.657944 3.358029 3.942065 12 H 2.803567 3.017623 3.013008 3.086851 3.437602 13 H 2.980005 3.748875 2.527846 3.288749 4.517509 14 C 3.487222 3.518703 3.161660 4.262694 4.321827 15 H 4.053859 4.206160 3.456014 4.886514 5.133601 16 H 3.925694 3.569695 3.824995 4.752563 4.214419 6 7 8 9 10 6 C 0.000000 7 C 1.336141 0.000000 8 H 1.105098 2.115442 0.000000 9 H 2.130729 1.097690 2.465806 0.000000 10 H 2.143453 1.097940 3.115578 1.851510 0.000000 11 C 3.519227 3.487418 4.322615 4.262987 3.161375 12 H 3.570949 3.926583 4.216295 4.753829 3.825027 13 H 4.206641 4.053461 5.134351 4.885931 3.454977 14 C 3.233997 2.859077 3.941539 3.358186 2.658311 15 H 3.747827 2.979098 4.516045 3.287450 2.527817 16 H 3.017158 2.804445 3.436882 3.088360 3.014230 11 12 13 14 15 11 C 0.000000 12 H 1.098247 0.000000 13 H 1.098207 1.848024 0.000000 14 C 1.327288 2.131419 2.131635 0.000000 15 H 2.131639 3.120467 2.514766 1.098207 0.000000 16 H 2.131415 2.513993 3.120461 1.098247 1.848023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704955 2.7051116 1.8871965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0916039371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000375 0.000001 -0.000064 Rot= 1.000000 0.000001 -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) = 0.799769392156E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-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=4.42D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.94D-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=9.21D-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 -0.000726784 -0.000023115 -0.000182225 2 6 -0.001315202 -0.000017137 0.000315948 3 1 -0.000009170 -0.000017750 -0.000099929 4 1 -0.000084267 0.000001329 0.000000156 5 1 -0.000159130 0.000008644 0.000091835 6 6 -0.001314572 0.000009884 0.000315757 7 6 -0.000726370 0.000018685 -0.000182050 8 1 -0.000158960 -0.000009449 0.000091701 9 1 -0.000084121 -0.000001799 0.000000133 10 1 -0.000009272 0.000017587 -0.000099767 11 6 0.001962320 -0.000005999 -0.000110300 12 1 0.000118057 0.000007054 0.000029453 13 1 0.000213064 0.000006156 -0.000044455 14 6 0.001962990 0.000017208 -0.000110999 15 1 0.000213209 -0.000004965 -0.000044569 16 1 0.000118210 -0.000006332 0.000029313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962990 RMS 0.000515121 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 = 0.009704582 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 5.73848 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662682 -1.504092 0.597830 2 6 0 -1.343952 -0.728052 -0.249914 3 1 0 -0.028944 -1.104226 1.400326 4 1 0 -0.697690 -2.599550 0.537176 5 1 0 -1.964935 -1.189330 -1.039160 6 6 0 -1.347861 0.720914 -0.249919 7 6 0 -0.670736 1.500626 0.597777 8 1 0 -1.971372 1.178830 -1.039130 9 1 0 -0.711663 2.595878 0.537123 10 1 0 -0.034797 1.104188 1.400232 11 6 0 1.920063 -0.658529 -0.362047 12 1 0 1.502215 -1.253944 -1.184887 13 1 0 2.336001 -1.250238 0.464364 14 6 0 1.916049 0.668631 -0.363214 15 1 0 2.328382 1.264304 0.462155 16 1 0 1.494613 1.260054 -1.187102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336052 0.000000 3 H 1.097960 2.143372 0.000000 4 H 1.097694 2.130650 1.851551 0.000000 5 H 2.115342 1.105128 3.115509 2.465657 0.000000 6 C 2.477660 1.448971 2.791771 3.473862 2.157015 7 C 3.004728 2.477660 2.800220 4.100712 3.404464 8 H 3.404464 2.157015 3.864753 4.287559 2.368169 9 H 4.100712 3.473863 3.860310 5.195447 4.287559 10 H 2.800217 2.791768 2.208422 3.860307 3.864750 11 C 2.882171 3.266681 2.665189 3.380650 3.979126 12 H 2.815569 3.041612 3.008353 3.100925 3.470812 13 H 3.012367 3.784829 2.547609 3.321027 4.556571 14 C 3.506306 3.548403 3.167979 4.280577 4.355566 15 H 4.077853 4.238226 3.470891 4.908371 5.167866 16 H 3.934515 3.590034 3.821758 4.761919 4.241444 6 7 8 9 10 6 C 0.000000 7 C 1.336053 0.000000 8 H 1.105128 2.115342 0.000000 9 H 2.130651 1.097694 2.465657 0.000000 10 H 2.143370 1.097959 3.115506 1.851552 0.000000 11 C 3.548910 3.506487 4.356329 4.280847 3.167692 12 H 3.591261 3.935385 4.243282 4.763160 3.821783 13 H 4.238688 4.077440 5.168591 4.907765 3.469850 14 C 3.266294 2.882217 3.978594 3.380792 2.665567 15 H 3.783792 3.011470 4.555113 3.319726 2.547595 16 H 3.041158 2.816453 3.470094 3.102423 3.009599 11 12 13 14 15 11 C 0.000000 12 H 1.098263 0.000000 13 H 1.098216 1.848037 0.000000 14 C 1.327167 2.131361 2.131503 0.000000 15 H 2.131507 3.120396 2.514555 1.098216 0.000000 16 H 2.131358 2.514010 3.120392 1.098263 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766249 2.6606079 1.8637426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8489097814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000395 0.000001 -0.000071 Rot= 1.000000 0.000001 -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) = 0.797043963696E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-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=8.16D-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 -0.000644662 -0.000011123 -0.000220345 2 6 -0.001267607 -0.000021686 0.000316996 3 1 -0.000006369 -0.000017410 -0.000105375 4 1 -0.000073668 0.000001516 -0.000004492 5 1 -0.000152857 0.000009385 0.000095954 6 6 -0.001267125 0.000014711 0.000316855 7 6 -0.000644282 0.000007195 -0.000220152 8 1 -0.000152712 -0.000010158 0.000095839 9 1 -0.000073548 -0.000001930 -0.000004505 10 1 -0.000006460 0.000017273 -0.000105232 11 6 0.001834196 -0.000009077 -0.000072830 12 1 0.000106298 0.000008350 0.000036860 13 1 0.000203653 0.000007536 -0.000046327 14 6 0.001834875 0.000019520 -0.000073520 15 1 0.000203809 -0.000006419 -0.000046445 16 1 0.000106458 -0.000007684 0.000036721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834875 RMS 0.000485112 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 = 0.011609875 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 5.98802 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669207 -1.504423 0.595307 2 6 0 -1.357227 -0.728113 -0.246595 3 1 0 -0.026202 -1.104797 1.390548 4 1 0 -0.706636 -2.599883 0.536077 5 1 0 -1.986159 -1.189198 -1.029674 6 6 0 -1.361130 0.720903 -0.246601 7 6 0 -0.677259 1.500917 0.595257 8 1 0 -1.992580 1.178585 -1.029650 9 1 0 -0.720597 2.596159 0.536024 10 1 0 -0.032063 1.104766 1.390461 11 6 0 1.939003 -0.658421 -0.362647 12 1 0 1.513753 -1.253915 -1.181654 13 1 0 2.362000 -1.250069 0.460233 14 6 0 1.934997 0.668632 -0.363821 15 1 0 2.354397 1.264283 0.458011 16 1 0 1.506168 1.260092 -1.183884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335974 0.000000 3 H 1.097982 2.143305 0.000000 4 H 1.097698 2.130579 1.851592 0.000000 5 H 2.115252 1.105155 3.115450 2.465520 0.000000 6 C 2.477831 1.449022 2.792037 3.473985 2.156931 7 C 3.005351 2.477831 2.801091 4.101332 3.404458 8 H 3.404458 2.156930 3.864950 4.287421 2.367792 9 H 4.101332 3.473985 3.861278 5.196060 4.287421 10 H 2.801088 2.792035 2.209571 3.861275 3.864947 11 C 2.904506 3.299009 2.671137 3.402409 4.016659 12 H 2.825891 3.064853 3.001652 3.113255 3.503808 13 H 3.044858 3.821609 2.567119 3.353249 4.596740 14 C 3.524766 3.578181 3.173194 4.297817 4.389802 15 H 4.102044 4.271096 3.485601 4.930294 5.203192 16 H 3.942122 3.609779 3.816878 4.770134 4.268390 6 7 8 9 10 6 C 0.000000 7 C 1.335974 0.000000 8 H 1.105155 2.115252 0.000000 9 H 2.130579 1.097698 2.465520 0.000000 10 H 2.143302 1.097981 3.115448 1.851592 0.000000 11 C 3.578671 3.524932 4.390540 4.298066 3.172904 12 H 3.610981 3.942974 4.270192 4.771353 3.816897 13 H 4.271539 4.101616 5.203891 4.929667 3.484554 14 C 3.298625 2.904550 4.016123 3.402538 2.671525 15 H 3.820587 3.043973 4.595290 3.351950 2.567120 16 H 3.064412 2.826781 3.503095 3.114746 3.002922 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.098228 1.848061 0.000000 14 C 1.327060 2.131310 2.131387 0.000000 15 H 2.131390 3.120337 2.514365 1.098228 0.000000 16 H 2.131307 2.514020 3.120333 1.098282 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836514 2.6177027 1.8408058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6139992092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000411 0.000001 -0.000077 Rot= 1.000000 0.000001 -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) = 0.794463005976E-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=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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=8.15D-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 -0.000575849 -0.000000890 -0.000252237 2 6 -0.001220515 -0.000026214 0.000317441 3 1 -0.000004647 -0.000017286 -0.000110260 4 1 -0.000064945 0.000001730 -0.000008225 5 1 -0.000146265 0.000010163 0.000099665 6 6 -0.001220179 0.000019512 0.000317352 7 6 -0.000575504 -0.000002614 -0.000252032 8 1 -0.000146139 -0.000010905 0.000099569 9 1 -0.000064846 -0.000002097 -0.000008228 10 1 -0.000004733 0.000017171 -0.000110137 11 6 0.001720340 -0.000012701 -0.000041240 12 1 0.000095540 0.000010070 0.000044985 13 1 0.000195415 0.000009322 -0.000049730 14 6 0.001721035 0.000022466 -0.000041919 15 1 0.000195584 -0.000008276 -0.000049851 16 1 0.000095709 -0.000009449 0.000044847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721035 RMS 0.000458645 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 = 0.013833591 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.23758 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675326 -1.504724 0.592362 2 6 0 -1.370700 -0.728172 -0.243138 3 1 0 -0.022833 -1.105325 1.379988 4 1 0 -0.714978 -2.600181 0.534484 5 1 0 -2.007953 -1.189082 -1.019600 6 6 0 -1.374599 0.720888 -0.243145 7 6 0 -0.683375 1.501180 0.592315 8 1 0 -2.014361 1.178355 -1.019581 9 1 0 -0.728930 2.596408 0.534431 10 1 0 -0.028702 1.105304 1.379908 11 6 0 1.957711 -0.658321 -0.362951 12 1 0 1.524267 -1.253885 -1.177630 13 1 0 2.388660 -1.249909 0.455853 14 6 0 1.953714 0.668637 -0.364133 15 1 0 2.381074 1.264273 0.453617 16 1 0 1.516701 1.260123 -1.179875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335904 0.000000 3 H 1.098007 2.143252 0.000000 4 H 1.097702 2.130513 1.851631 0.000000 5 H 2.115171 1.105180 3.115404 2.465392 0.000000 6 C 2.477984 1.449065 2.792291 3.474091 2.156851 7 C 3.005915 2.477984 2.801894 4.101891 3.404451 8 H 3.404451 2.156851 3.865140 4.287289 2.367446 9 H 4.101891 3.474092 3.862171 5.196608 4.287289 10 H 2.801892 2.792288 2.210637 3.862168 3.865137 11 C 2.926073 3.331300 2.675855 3.423373 4.054552 12 H 2.834431 3.087148 2.992824 3.123790 3.536347 13 H 3.077592 3.859221 2.586547 3.385556 4.637981 14 C 3.542631 3.607970 3.177363 4.314465 4.424429 15 H 4.126521 4.304778 3.500275 4.952382 5.239550 16 H 3.948441 3.628757 3.810303 4.777172 4.295053 6 7 8 9 10 6 C 0.000000 7 C 1.335904 0.000000 8 H 1.105180 2.115171 0.000000 9 H 2.130513 1.097702 2.465393 0.000000 10 H 2.143249 1.098006 3.115401 1.851632 0.000000 11 C 3.608443 3.542783 4.425144 4.314695 3.177069 12 H 3.629934 3.949275 4.296819 4.778369 3.810314 13 H 4.305201 4.126077 5.240225 4.951737 3.499221 14 C 3.330922 2.926117 4.054016 3.423492 2.676253 15 H 3.858216 3.076721 4.636545 3.384264 2.586563 16 H 3.086722 2.835331 3.535644 3.125278 2.994116 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 1.098241 1.848096 0.000000 14 C 1.326965 2.131266 2.131285 0.000000 15 H 2.131287 3.120290 2.514194 1.098241 0.000000 16 H 2.131263 2.514021 3.120286 1.098304 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915323 2.5763555 1.8183930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3868494735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000422 0.000001 -0.000082 Rot= 1.000000 0.000001 -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) = 0.792009472800E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=4.41D-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=8.14D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517130 0.000008205 -0.000279503 2 6 -0.001174242 -0.000030676 0.000317408 3 1 -0.000003775 -0.000017287 -0.000114679 4 1 -0.000057598 0.000001966 -0.000011286 5 1 -0.000139462 0.000010953 0.000103034 6 6 -0.001174040 0.000024238 0.000317364 7 6 -0.000516819 -0.000011344 -0.000279290 8 1 -0.000139354 -0.000011665 0.000102960 9 1 -0.000057520 -0.000002294 -0.000011280 10 1 -0.000003858 0.000017189 -0.000114579 11 6 0.001617665 -0.000017119 -0.000013989 12 1 0.000085717 0.000012327 0.000054190 13 1 0.000187974 0.000011628 -0.000054813 14 6 0.001618381 0.000026272 -0.000014653 15 1 0.000188159 -0.000010653 -0.000054937 16 1 0.000085901 -0.000011741 0.000054053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618381 RMS 0.000434944 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 = 0.016459023 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.48713 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681064 -1.504998 0.589015 2 6 0 -1.384325 -0.728228 -0.239552 3 1 0 -0.018887 -1.105813 1.368665 4 1 0 -0.722774 -2.600450 0.532432 5 1 0 -2.030225 -1.188982 -1.008964 6 6 0 -1.388220 0.720870 -0.239560 7 6 0 -0.689112 1.501419 0.588971 8 1 0 -2.036622 1.178136 -1.008948 9 1 0 -0.736718 2.596631 0.532381 10 1 0 -0.024762 1.105807 1.368591 11 6 0 1.976171 -0.658227 -0.362970 12 1 0 1.533616 -1.253854 -1.172727 13 1 0 2.416066 -1.249758 0.451125 14 6 0 1.972185 0.668648 -0.364160 15 1 0 2.408500 1.264274 0.448874 16 1 0 1.526070 1.260147 -1.174988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335841 0.000000 3 H 1.098035 2.143211 0.000000 4 H 1.097706 2.130452 1.851670 0.000000 5 H 2.115098 1.105204 3.115368 2.465273 0.000000 6 C 2.478123 1.449103 2.792532 3.474184 2.156777 7 C 3.006427 2.478123 2.802639 4.102397 3.404443 8 H 3.404443 2.156777 3.865324 4.287163 2.367127 9 H 4.102397 3.474185 3.862997 5.197100 4.287163 10 H 2.802636 2.792529 2.211628 3.862994 3.865321 11 C 2.946896 3.363490 2.679394 3.443585 4.092703 12 H 2.841058 3.108291 2.981753 3.132440 3.568191 13 H 3.110687 3.897691 2.606069 3.418083 4.680283 14 C 3.559916 3.637711 3.180528 4.330552 4.459354 15 H 4.151374 4.339299 3.515044 4.974731 5.276934 16 H 3.953374 3.646789 3.801951 4.782968 4.321230 6 7 8 9 10 6 C 0.000000 7 C 1.335841 0.000000 8 H 1.105204 2.115098 0.000000 9 H 2.130452 1.097706 2.465274 0.000000 10 H 2.143209 1.098034 3.115366 1.851671 0.000000 11 C 3.638168 3.560056 4.460048 4.330765 3.180229 12 H 3.647939 3.954190 4.322961 4.784145 3.801952 13 H 4.339702 4.150916 5.277586 4.974068 3.513982 14 C 3.363120 2.946942 4.092170 3.443699 2.679801 15 H 3.896705 3.109833 4.678864 3.416803 2.606100 16 H 3.107882 2.841969 3.567501 3.133928 2.983068 11 12 13 14 15 11 C 0.000000 12 H 1.098332 0.000000 13 H 1.098256 1.848142 0.000000 14 C 1.326881 2.131228 2.131197 0.000000 15 H 2.131199 3.120253 2.514045 1.098256 0.000000 16 H 2.131226 2.514013 3.120250 1.098331 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002475 2.5365328 1.7965119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1675247331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000432 0.000001 -0.000086 Rot= 1.000000 0.000001 -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) = 0.789669618481E-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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=8.12D-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 -0.000466215 0.000016506 -0.000303350 2 6 -0.001128941 -0.000035058 0.000317017 3 1 -0.000003574 -0.000017362 -0.000118715 4 1 -0.000051287 0.000002216 -0.000013859 5 1 -0.000132526 0.000011744 0.000106122 6 6 -0.001128871 0.000028877 0.000317019 7 6 -0.000465931 -0.000019327 -0.000303135 8 1 -0.000132431 -0.000012426 0.000106072 9 1 -0.000051227 -0.000002510 -0.000013846 10 1 -0.000003657 0.000017279 -0.000118639 11 6 0.001523927 -0.000022628 0.000010054 12 1 0.000076863 0.000015279 0.000064882 13 1 0.000180971 0.000014607 -0.000061826 14 6 0.001524659 0.000031226 0.000009409 15 1 0.000181175 -0.000013705 -0.000061952 16 1 0.000077065 -0.000014715 0.000064747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524659 RMS 0.000413477 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 = 0.000000027 at pt 39 Maximum DWI gradient std dev = 0.019624947 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.73668 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686440 -1.505247 0.585280 2 6 0 -1.398057 -0.728281 -0.235846 3 1 0 -0.014406 -1.106265 1.356596 4 1 0 -0.730061 -2.600693 0.529948 5 1 0 -2.052892 -1.188895 -0.997785 6 6 0 -1.401950 0.720849 -0.235853 7 6 0 -0.694488 1.501636 0.585237 8 1 0 -2.059281 1.177929 -0.997771 9 1 0 -0.744001 2.596831 0.529901 10 1 0 -0.020286 1.106276 1.356526 11 6 0 1.994364 -0.658139 -0.362713 12 1 0 1.541642 -1.253820 -1.166833 13 1 0 2.444314 -1.249616 0.445932 14 6 0 1.990388 0.668662 -0.363911 15 1 0 2.436769 1.264287 0.443667 16 1 0 1.534118 1.260163 -1.169110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 H 1.098065 2.143183 0.000000 4 H 1.097709 2.130395 1.851709 0.000000 5 H 2.115032 1.105226 3.115343 2.465162 0.000000 6 C 2.478249 1.449135 2.792762 3.474266 2.156707 7 C 3.006894 2.478249 2.803329 4.102856 3.404435 8 H 3.404435 2.156707 3.865501 4.287043 2.366833 9 H 4.102856 3.474266 3.863761 5.197543 4.287043 10 H 2.803326 2.792759 2.212549 3.863759 3.865499 11 C 2.966984 3.395517 2.681790 3.463070 4.131017 12 H 2.845605 3.128060 2.968292 3.139071 3.599093 13 H 3.144262 3.937058 2.625864 3.450960 4.723649 14 C 3.576626 3.667344 3.182721 4.346091 4.494489 15 H 4.176699 4.374695 3.530045 4.997432 5.315350 16 H 3.956799 3.663679 3.791715 4.787433 4.346709 6 7 8 9 10 6 C 0.000000 7 C 1.335785 0.000000 8 H 1.105226 2.115032 0.000000 9 H 2.130396 1.097709 2.465162 0.000000 10 H 2.143180 1.098064 3.115341 1.851709 0.000000 11 C 3.667786 3.576753 4.495162 4.346289 3.182414 12 H 3.664803 3.957597 4.348406 4.788589 3.791704 13 H 4.375078 4.176226 5.315978 4.996754 3.528974 14 C 3.395156 2.967034 4.130491 3.463180 2.682205 15 H 3.936094 3.143429 4.722252 3.449697 2.625909 16 H 3.127671 2.846529 3.598421 3.140564 2.969628 11 12 13 14 15 11 C 0.000000 12 H 1.098364 0.000000 13 H 1.098274 1.848201 0.000000 14 C 1.326807 2.131196 2.131122 0.000000 15 H 2.131124 3.120229 2.513915 1.098274 0.000000 16 H 2.131193 2.513996 3.120225 1.098363 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097922 2.4982102 1.7751725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9561826051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000438 0.000001 -0.000089 Rot= 1.000000 0.000001 -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) = 0.787431849788E-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=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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=8.11D-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 -0.000421483 0.000024203 -0.000324664 2 6 -0.001084705 -0.000039358 0.000316372 3 1 -0.000003910 -0.000017485 -0.000122415 4 1 -0.000045776 0.000002471 -0.000016079 5 1 -0.000125510 0.000012530 0.000108972 6 6 -0.001084758 0.000033427 0.000316419 7 6 -0.000421221 -0.000026746 -0.000324454 8 1 -0.000125426 -0.000013184 0.000108948 9 1 -0.000045732 -0.000002736 -0.000016058 10 1 -0.000003994 0.000017413 -0.000122369 11 6 0.001437508 -0.000029588 0.000031699 12 1 0.000069124 0.000019120 0.000077528 13 1 0.000174030 0.000018452 -0.000071122 14 6 0.001438250 0.000037676 0.000031077 15 1 0.000174257 -0.000017630 -0.000071249 16 1 0.000069348 -0.000018565 0.000077395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438250 RMS 0.000393888 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 = 0.023533707 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.98623 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691469 -1.505475 0.581165 2 6 0 -1.411855 -0.728333 -0.232027 3 1 0 -0.009432 -1.106681 1.343795 4 1 0 -0.736869 -2.600912 0.527050 5 1 0 -2.075874 -1.188821 -0.986084 6 6 0 -1.415747 0.720825 -0.232034 7 6 0 -0.699517 1.501833 0.581125 8 1 0 -2.082260 1.177733 -0.986068 9 1 0 -0.750806 2.597010 0.527007 10 1 0 -0.015314 1.106713 1.343727 11 6 0 2.012266 -0.658056 -0.362181 12 1 0 1.548180 -1.253785 -1.159814 13 1 0 2.473506 -1.249482 0.440144 14 6 0 2.008302 0.668680 -0.363387 15 1 0 2.465985 1.264312 0.437863 16 1 0 1.540679 1.260171 -1.162106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335734 0.000000 3 H 1.098097 2.143165 0.000000 4 H 1.097713 2.130342 1.851747 0.000000 5 H 2.114974 1.105247 3.115328 2.465058 0.000000 6 C 2.478363 1.449164 2.792980 3.474338 2.156643 7 C 3.007318 2.478363 2.803966 4.103272 3.404427 8 H 3.404427 2.156643 3.865673 4.286930 2.366563 9 H 4.103272 3.474338 3.864467 5.197941 4.286930 10 H 2.803964 2.792978 2.213402 3.864465 3.865670 11 C 2.986336 3.427314 2.683073 3.481833 4.169395 12 H 2.847874 3.146220 2.952263 3.143519 3.628798 13 H 3.178441 3.977366 2.646121 3.484311 4.768089 14 C 3.592755 3.696806 3.183963 4.361086 4.529741 15 H 4.202591 4.411012 3.545421 5.020576 5.354808 16 H 3.958570 3.679219 3.779467 4.790453 4.371270 6 7 8 9 10 6 C 0.000000 7 C 1.335734 0.000000 8 H 1.105247 2.114974 0.000000 9 H 2.130343 1.097713 2.465059 0.000000 10 H 2.143163 1.098096 3.115326 1.851747 0.000000 11 C 3.697232 3.592869 4.530397 4.361270 3.183647 12 H 3.680316 3.959348 4.372935 4.791590 3.779443 13 H 4.411375 4.202105 5.355414 5.019885 3.544340 14 C 3.426964 2.986390 4.168880 3.481945 2.683492 15 H 3.976429 3.177631 4.766719 3.483070 2.646180 16 H 3.145852 2.848812 3.628150 3.145020 2.953619 11 12 13 14 15 11 C 0.000000 12 H 1.098403 0.000000 13 H 1.098295 1.848273 0.000000 14 C 1.326742 2.131169 2.131061 0.000000 15 H 2.131063 3.120217 2.513806 1.098296 0.000000 16 H 2.131166 2.513968 3.120214 1.098402 1.848273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201722 2.4613740 1.7543878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7530705263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000443 0.000001 -0.000091 Rot= 1.000000 0.000001 -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) = 0.785285895014E-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=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-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=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-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 -0.000381832 0.000031398 -0.000344044 2 6 -0.001041579 -0.000043561 0.000315528 3 1 -0.000004678 -0.000017627 -0.000125783 4 1 -0.000040901 0.000002724 -0.000018044 5 1 -0.000118463 0.000013301 0.000111590 6 6 -0.001041754 0.000037872 0.000315622 7 6 -0.000381581 -0.000033694 -0.000343848 8 1 -0.000118386 -0.000013928 0.000111596 9 1 -0.000040872 -0.000002963 -0.000018015 10 1 -0.000004767 0.000017566 -0.000125771 11 6 0.001357297 -0.000038437 0.000051505 12 1 0.000062773 0.000024099 0.000092652 13 1 0.000166715 0.000023403 -0.000083150 14 6 0.001358034 0.000046055 0.000050913 15 1 0.000166969 -0.000022671 -0.000083276 16 1 0.000063025 -0.000023537 0.000092524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358034 RMS 0.000375958 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028456163 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 7.23578 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696159 -1.505681 0.576680 2 6 0 -1.425676 -0.728383 -0.228106 3 1 0 -0.004005 -1.107062 1.330283 4 1 0 -0.743215 -2.601110 0.523752 5 1 0 -2.099090 -1.188759 -0.973882 6 6 0 -1.429568 0.720800 -0.228110 7 6 0 -0.704207 1.502011 0.576642 8 1 0 -2.105476 1.177547 -0.973863 9 1 0 -0.757153 2.597171 0.523714 10 1 0 -0.009888 1.107118 1.330214 11 6 0 2.029847 -0.657978 -0.361375 12 1 0 1.553053 -1.253747 -1.151514 13 1 0 2.503747 -1.249358 0.433607 14 6 0 2.025896 0.668700 -0.362589 15 1 0 2.496251 1.264348 0.431312 16 1 0 1.545576 1.260169 -1.153821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335689 0.000000 3 H 1.098132 2.143157 0.000000 4 H 1.097716 2.130293 1.851784 0.000000 5 H 2.114922 1.105267 3.115322 2.464963 0.000000 6 C 2.478466 1.449189 2.793188 3.474402 2.156583 7 C 3.007703 2.478466 2.804553 4.103647 3.404419 8 H 3.404419 2.156583 3.865838 4.286823 2.366314 9 H 4.103647 3.474402 3.865116 5.198300 4.286824 10 H 2.804550 2.793185 2.214188 3.865114 3.865835 11 C 3.004939 3.458809 2.683270 3.499870 4.207733 12 H 2.847644 3.162518 2.933473 3.145592 3.657038 13 H 3.213343 4.018662 2.667039 3.518256 4.813607 14 C 3.608288 3.726027 3.184281 4.375527 4.565013 15 H 4.229146 4.448294 3.561322 5.044250 5.395319 16 H 3.958527 3.693187 3.765071 4.791899 4.394681 6 7 8 9 10 6 C 0.000000 7 C 1.335689 0.000000 8 H 1.105267 2.114922 0.000000 9 H 2.130293 1.097716 2.464964 0.000000 10 H 2.143154 1.098131 3.115321 1.851784 0.000000 11 C 3.726439 3.608390 4.565653 4.375700 3.183953 12 H 3.694258 3.959286 4.396315 4.793017 3.765029 13 H 4.448636 4.228647 5.395903 5.043547 3.560230 14 C 3.458473 3.005000 4.207233 3.499985 2.683693 15 H 4.017753 3.212559 4.812270 3.517043 2.667110 16 H 3.162174 2.848599 3.656418 3.147103 2.934846 11 12 13 14 15 11 C 0.000000 12 H 1.098450 0.000000 13 H 1.098321 1.848363 0.000000 14 C 1.326684 2.131147 2.131013 0.000000 15 H 2.131014 3.120219 2.513718 1.098321 0.000000 16 H 2.131144 2.513929 3.120215 1.098449 1.848363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313977 2.4260191 1.7341740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5585132201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000445 0.000001 -0.000093 Rot= 1.000000 0.000001 -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) = 0.783222254070E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-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=5.83D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-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 -0.000346563 0.000038106 -0.000361816 2 6 -0.000999592 -0.000047623 0.000314471 3 1 -0.000005790 -0.000017754 -0.000128753 4 1 -0.000036550 0.000002966 -0.000019820 5 1 -0.000111434 0.000014039 0.000113939 6 6 -0.000999884 0.000042171 0.000314618 7 6 -0.000346309 -0.000040186 -0.000361648 8 1 -0.000111363 -0.000014641 0.000113979 9 1 -0.000036535 -0.000003183 -0.000019783 10 1 -0.000005883 0.000017704 -0.000128781 11 6 0.001282566 -0.000049684 0.000069813 12 1 0.000058243 0.000030509 0.000110816 13 1 0.000158504 0.000029746 -0.000098433 14 6 0.001283275 0.000056868 0.000069256 15 1 0.000158790 -0.000029116 -0.000098555 16 1 0.000058527 -0.000029921 0.000110696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283275 RMS 0.000359572 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 = 0.034724026 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 7.48533 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700521 -1.505867 0.571836 2 6 0 -1.439474 -0.728432 -0.224092 3 1 0 0.001821 -1.107408 1.316093 4 1 0 -0.749115 -2.601287 0.520066 5 1 0 -2.122448 -1.188708 -0.961213 6 6 0 -1.443368 0.720774 -0.224094 7 6 0 -0.708570 1.502171 0.571800 8 1 0 -2.128838 1.177371 -0.961187 9 1 0 -0.763055 2.597314 0.520034 10 1 0 -0.004059 1.107491 1.316020 11 6 0 2.047076 -0.657904 -0.360299 12 1 0 1.556089 -1.253706 -1.141753 13 1 0 2.535133 -1.249242 0.426146 14 6 0 2.043138 0.668723 -0.361520 15 1 0 2.527663 1.264397 0.423835 16 1 0 1.548638 1.260157 -1.144075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 H 1.098168 2.143157 0.000000 4 H 1.097719 2.130247 1.851820 0.000000 5 H 2.114877 1.105285 3.115325 2.464876 0.000000 6 C 2.478559 1.449211 2.793384 3.474457 2.156529 7 C 3.008049 2.478559 2.805090 4.103985 3.404411 8 H 3.404411 2.156529 3.865996 4.286724 2.366088 9 H 4.103985 3.474457 3.865709 5.198620 4.286725 10 H 2.805087 2.793381 2.214907 3.865707 3.865993 11 C 3.022781 3.489922 2.682427 3.517167 4.245914 12 H 2.844690 3.176698 2.911728 3.145089 3.683538 13 H 3.249083 4.060979 2.688828 3.552904 4.860195 14 C 3.623212 3.754933 3.183709 4.389401 4.600195 15 H 4.256459 4.486575 3.577913 5.068535 5.436876 16 H 3.956508 3.705357 3.748391 4.791637 4.416702 6 7 8 9 10 6 C 0.000000 7 C 1.335648 0.000000 8 H 1.105285 2.114877 0.000000 9 H 2.130248 1.097719 2.464877 0.000000 10 H 2.143155 1.098167 3.115323 1.851821 0.000000 11 C 3.755330 3.623302 4.600821 4.389564 3.183366 12 H 3.706401 3.957247 4.418305 4.792736 3.748328 13 H 4.486897 4.255948 5.437441 5.067825 3.576809 14 C 3.489602 3.022850 4.245433 3.517289 2.682848 15 H 4.060102 3.248328 4.858895 3.551725 2.688909 16 H 3.176381 2.845661 3.682951 3.146613 2.913115 11 12 13 14 15 11 C 0.000000 12 H 1.098507 0.000000 13 H 1.098351 1.848473 0.000000 14 C 1.326634 2.131130 2.130978 0.000000 15 H 2.130980 3.120235 2.513652 1.098351 0.000000 16 H 2.131128 2.513875 3.120232 1.098506 1.848473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434770 2.3921455 1.7145500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3728753409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000446 0.000001 -0.000094 Rot= 1.000000 0.000001 -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) = 0.781231805857E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=1.76D-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=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.88D-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 -0.000315318 0.000044275 -0.000378021 2 6 -0.000958757 -0.000051450 0.000313104 3 1 -0.000007161 -0.000017824 -0.000131181 4 1 -0.000032659 0.000003185 -0.000021449 5 1 -0.000104485 0.000014713 0.000115917 6 6 -0.000959161 0.000046233 0.000313312 7 6 -0.000315046 -0.000046171 -0.000377897 8 1 -0.000104415 -0.000015293 0.000116002 9 1 -0.000032654 -0.000003383 -0.000021405 10 1 -0.000007261 0.000017785 -0.000131259 11 6 0.001212919 -0.000063879 0.000086758 12 1 0.000056130 0.000038669 0.000132551 13 1 0.000148760 0.000037792 -0.000117506 14 6 0.001213568 0.000070663 0.000086244 15 1 0.000149086 -0.000037281 -0.000117619 16 1 0.000056454 -0.000038032 0.000132447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213568 RMS 0.000344699 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 = 0.042697190 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 7.73488 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704568 -1.506034 0.566653 2 6 0 -1.453199 -0.728480 -0.220000 3 1 0 0.007977 -1.107719 1.301282 4 1 0 -0.754580 -2.601446 0.516006 5 1 0 -2.145842 -1.188668 -0.948124 6 6 0 -1.457095 0.720747 -0.219999 7 6 0 -0.712617 1.502314 0.566618 8 1 0 -2.152240 1.177205 -0.948086 9 1 0 -0.768525 2.597441 0.515981 10 1 0 0.002104 1.107833 1.301201 11 6 0 2.063920 -0.657835 -0.358957 12 1 0 1.557137 -1.253659 -1.130343 13 1 0 2.567743 -1.249137 0.417561 14 6 0 2.059996 0.668748 -0.360185 15 1 0 2.560300 1.264458 0.415237 16 1 0 1.549712 1.260132 -1.132677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 H 1.098206 2.143165 0.000000 4 H 1.097722 2.130205 1.851856 0.000000 5 H 2.114838 1.105302 3.115335 2.464798 0.000000 6 C 2.478643 1.449232 2.793568 3.474507 2.156480 7 C 3.008359 2.478643 2.805577 4.104286 3.404403 8 H 3.404403 2.156480 3.866145 4.286633 2.365882 9 H 4.104286 3.474507 3.866247 5.198905 4.286633 10 H 2.805574 2.793565 2.215560 3.866245 3.866142 11 C 3.039856 3.520572 2.680615 3.533713 4.283807 12 H 2.838802 3.188520 2.886866 3.141819 3.708029 13 H 3.285764 4.104331 2.711709 3.588350 4.907813 14 C 3.637517 3.783443 3.182310 4.402695 4.635164 15 H 4.284615 4.525871 3.595366 5.093506 5.479449 16 H 3.952364 3.715513 3.729320 4.789541 4.437094 6 7 8 9 10 6 C 0.000000 7 C 1.335612 0.000000 8 H 1.105302 2.114838 0.000000 9 H 2.130205 1.097722 2.464798 0.000000 10 H 2.143162 1.098205 3.115334 1.851856 0.000000 11 C 3.783827 3.637595 4.635780 4.402850 3.181948 12 H 3.716531 3.953081 4.438671 4.790622 3.729233 13 H 4.526173 4.284094 5.479997 5.092792 3.594249 14 C 3.520268 3.039931 4.283351 3.533845 2.681030 15 H 4.103488 3.285039 4.906557 3.587210 2.711795 16 H 3.188230 2.839787 3.707479 3.143357 2.888261 11 12 13 14 15 11 C 0.000000 12 H 1.098577 0.000000 13 H 1.098387 1.848607 0.000000 14 C 1.326590 2.131117 2.130957 0.000000 15 H 2.130958 3.120268 2.513607 1.098387 0.000000 16 H 2.131115 2.513804 3.120265 1.098576 1.848607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1564079 2.3597500 1.6955341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1965007987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000444 0.000001 -0.000094 Rot= 1.000000 0.000001 -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) = 0.779305666648E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.79D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288044 0.000049763 -0.000392381 2 6 -0.000919060 -0.000054891 0.000311219 3 1 -0.000008705 -0.000017776 -0.000132826 4 1 -0.000029193 0.000003369 -0.000022946 5 1 -0.000097695 0.000015278 0.000117357 6 6 -0.000919576 0.000049908 0.000311501 7 6 -0.000287735 -0.000051507 -0.000392322 8 1 -0.000097625 -0.000015840 0.000117495 9 1 -0.000029199 -0.000003551 -0.000022894 10 1 -0.000008812 0.000017749 -0.000132967 11 6 0.001148242 -0.000081546 0.000102266 12 1 0.000057199 0.000048878 0.000158246 13 1 0.000136733 0.000047841 -0.000140812 14 6 0.001148796 0.000087963 0.000101801 15 1 0.000137103 -0.000047471 -0.000140906 16 1 0.000057569 -0.000048167 0.000158169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148796 RMS 0.000331378 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 = 0.052690699 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 7.98442 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708323 -1.506183 0.561160 2 6 0 -1.466796 -0.728527 -0.215849 3 1 0 0.014366 -1.107996 1.285941 4 1 0 -0.759628 -2.601586 0.511593 5 1 0 -2.169148 -1.188639 -0.934685 6 6 0 -1.470697 0.720719 -0.215843 7 6 0 -0.716372 1.502440 0.561125 8 1 0 -2.175561 1.177049 -0.934630 9 1 0 -0.773582 2.597552 0.511576 10 1 0 0.008505 1.108141 1.285845 11 6 0 2.080353 -0.657770 -0.357363 12 1 0 1.556094 -1.253606 -1.117092 13 1 0 2.601621 -1.249042 0.407637 14 6 0 2.076443 0.668775 -0.358597 15 1 0 2.594207 1.264532 0.405302 16 1 0 1.548695 1.260094 -1.119437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335579 0.000000 3 H 1.098244 2.143178 0.000000 4 H 1.097724 2.130166 1.851890 0.000000 5 H 2.114803 1.105317 3.115351 2.464728 0.000000 6 C 2.478717 1.449252 2.793737 3.474550 2.156436 7 C 3.008633 2.478717 2.806013 4.104553 3.404395 8 H 3.404396 2.156436 3.866284 4.286550 2.365697 9 H 4.104553 3.474550 3.866728 5.199157 4.286551 10 H 2.806011 2.793734 2.216145 3.866726 3.866280 11 C 3.056175 3.550677 2.677958 3.549507 4.321271 12 H 2.829825 3.197782 2.858792 3.135639 3.730271 13 H 3.323466 4.148698 2.735910 3.624663 4.956381 14 C 3.651208 3.811480 3.180186 4.415405 4.669787 15 H 4.313682 4.566165 3.613861 5.119217 5.522967 16 H 3.945988 3.723476 3.707810 4.785518 4.455646 6 7 8 9 10 6 C 0.000000 7 C 1.335579 0.000000 8 H 1.105317 2.114804 0.000000 9 H 2.130166 1.097724 2.464728 0.000000 10 H 2.143176 1.098243 3.115350 1.851890 0.000000 11 C 3.811853 3.651274 4.670397 4.415555 3.179801 12 H 3.724469 3.946682 4.457199 4.786581 3.707693 13 H 4.566450 4.313153 5.523502 5.118504 3.612729 14 C 3.550392 3.056257 4.320845 3.549651 2.678358 15 H 4.147891 3.322772 4.955175 3.623566 2.735995 16 H 3.197520 2.830822 3.729764 3.137191 2.860185 11 12 13 14 15 11 C 0.000000 12 H 1.098661 0.000000 13 H 1.098430 1.848769 0.000000 14 C 1.326551 2.131109 2.130950 0.000000 15 H 2.130951 3.120318 2.513586 1.098430 0.000000 16 H 2.131107 2.513711 3.120315 1.098659 1.848768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701678 2.3288157 1.6771398 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0296141203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000440 0.000001 -0.000093 Rot= 1.000000 0.000001 -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) = 0.777435291018E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-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=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 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 -0.000264988 0.000054353 -0.000404240 2 6 -0.000880466 -0.000057727 0.000308478 3 1 -0.000010325 -0.000017535 -0.000133348 4 1 -0.000026151 0.000003501 -0.000024302 5 1 -0.000091164 0.000015671 0.000118011 6 6 -0.000881093 0.000052980 0.000308851 7 6 -0.000264618 -0.000055979 -0.000404278 8 1 -0.000091087 -0.000016220 0.000118213 9 1 -0.000026163 -0.000003669 -0.000024242 10 1 -0.000010446 0.000017523 -0.000133566 11 6 0.001088705 -0.000103032 0.000116026 12 1 0.000062315 0.000061331 0.000187934 13 1 0.000121608 0.000060099 -0.000168499 14 6 0.001089091 0.000109118 0.000115632 15 1 0.000122037 -0.000059895 -0.000168565 16 1 0.000062744 -0.000060518 0.000187895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089091 RMS 0.000319693 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 = 0.064885014 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 8.23395 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711824 -1.506313 0.555404 2 6 0 -1.480213 -0.728574 -0.211663 3 1 0 0.020858 -1.108237 1.270203 4 1 0 -0.764290 -2.601709 0.506858 5 1 0 -2.192226 -1.188620 -0.920992 6 6 0 -1.484120 0.720692 -0.211651 7 6 0 -0.719873 1.502549 0.555368 8 1 0 -2.198660 1.176904 -0.920915 9 1 0 -0.778252 2.597648 0.506850 10 1 0 0.015015 1.108415 1.270085 11 6 0 2.096363 -0.657709 -0.355541 12 1 0 1.552940 -1.253543 -1.101830 13 1 0 2.636765 -1.248958 0.396153 14 6 0 2.092466 0.668803 -0.356779 15 1 0 2.629376 1.264620 0.393810 16 1 0 1.545566 1.260038 -1.104182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335549 0.000000 3 H 1.098283 2.143195 0.000000 4 H 1.097727 2.130131 1.851921 0.000000 5 H 2.114773 1.105329 3.115371 2.464667 0.000000 6 C 2.478783 1.449271 2.793892 3.474588 2.156398 7 C 3.008872 2.478782 2.806399 4.104786 3.404387 8 H 3.404387 2.156398 3.866411 4.286476 2.365533 9 H 4.104785 3.474588 3.867153 5.199376 4.286476 10 H 2.806397 2.793889 2.216660 3.867151 3.866407 11 C 3.071785 3.580170 2.674648 3.564576 4.358164 12 H 2.817707 3.204373 2.827530 3.126497 3.750091 13 H 3.362237 4.194013 2.761654 3.661880 5.005763 14 C 3.664321 3.838979 3.177499 4.427547 4.703928 15 H 4.343708 4.607401 3.633577 5.145702 5.567310 16 H 3.937351 3.729143 3.683906 4.779537 4.472200 6 7 8 9 10 6 C 0.000000 7 C 1.335549 0.000000 8 H 1.105329 2.114773 0.000000 9 H 2.130131 1.097727 2.464667 0.000000 10 H 2.143193 1.098282 3.115370 1.851922 0.000000 11 C 3.839342 3.664376 4.704538 4.427695 3.177084 12 H 3.730114 3.938022 4.473735 4.780583 3.683753 13 H 4.607672 4.343174 5.567837 5.144995 3.632428 14 C 3.579906 3.071872 4.357773 3.564734 2.675024 15 H 4.193244 3.361574 5.004611 3.660830 2.761728 16 H 3.204138 2.818711 3.749631 3.128060 2.828908 11 12 13 14 15 11 C 0.000000 12 H 1.098760 0.000000 13 H 1.098478 1.848959 0.000000 14 C 1.326517 2.131103 2.130956 0.000000 15 H 2.130957 3.120384 2.513590 1.098478 0.000000 16 H 2.131101 2.513593 3.120382 1.098758 1.848958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1847027 2.2992955 1.6593684 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8721811060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000435 0.000001 -0.000092 Rot= 1.000000 0.000001 -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) = 0.775612883430E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=5.84D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-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 -0.000246661 0.000057759 -0.000412534 2 6 -0.000842913 -0.000059684 0.000304410 3 1 -0.000011931 -0.000017016 -0.000132326 4 1 -0.000023563 0.000003561 -0.000025470 5 1 -0.000085002 0.000015819 0.000117561 6 6 -0.000843643 0.000055176 0.000304893 7 6 -0.000246209 -0.000059306 -0.000412705 8 1 -0.000084917 -0.000016360 0.000117841 9 1 -0.000023581 -0.000003719 -0.000025403 10 1 -0.000012064 0.000017022 -0.000132634 11 6 0.001034707 -0.000128316 0.000127497 12 1 0.000072337 0.000075998 0.000221020 13 1 0.000102617 0.000074577 -0.000200174 14 6 0.001034878 0.000134104 0.000127176 15 1 0.000103111 -0.000074558 -0.000200193 16 1 0.000072834 -0.000075057 0.000221041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034878 RMS 0.000309735 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 = 0.000000172 at pt 15 Maximum DWI gradient std dev = 0.079771543 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 8.48349 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715130 -1.506425 0.549453 2 6 0 -1.493400 -0.728619 -0.207471 3 1 0 0.027282 -1.108441 1.254250 4 1 0 -0.768610 -2.601816 0.501849 5 1 0 -2.214924 -1.188610 -0.907174 6 6 0 -1.497314 0.720665 -0.207451 7 6 0 -0.723177 1.502642 0.549412 8 1 0 -2.221388 1.176771 -0.907065 9 1 0 -0.782584 2.597730 0.501851 10 1 0 0.021465 1.108653 1.254101 11 6 0 2.111963 -0.657650 -0.353530 12 1 0 1.547779 -1.253467 -1.084438 13 1 0 2.673102 -1.248887 0.382903 14 6 0 2.108078 0.668831 -0.354771 15 1 0 2.665737 1.264721 0.380555 16 1 0 1.540428 1.259964 -1.086792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 H 1.098320 2.143214 0.000000 4 H 1.097729 2.130099 1.851950 0.000000 5 H 2.114746 1.105339 3.115393 2.464615 0.000000 6 C 2.478839 1.449289 2.794028 3.474622 2.156364 7 C 3.009077 2.478839 2.806731 4.104985 3.404378 8 H 3.404378 2.156365 3.866522 4.286411 2.365389 9 H 4.104985 3.474622 3.867517 5.199565 4.286411 10 H 2.806730 2.794025 2.217102 3.867516 3.866519 11 C 3.086787 3.609018 2.670966 3.578988 4.394359 12 H 2.802560 3.208318 2.793278 3.114484 3.767435 13 H 3.402085 4.240160 2.789145 3.699993 5.055762 14 C 3.676937 3.865903 3.174485 4.439174 4.737466 15 H 4.374704 4.649473 3.654680 5.172964 5.612302 16 H 3.926544 3.732530 3.657790 4.771665 4.486697 6 7 8 9 10 6 C 0.000000 7 C 1.335522 0.000000 8 H 1.105339 2.114746 0.000000 9 H 2.130099 1.097729 2.464615 0.000000 10 H 2.143213 1.098320 3.115392 1.851951 0.000000 11 C 3.866261 3.676980 4.738083 4.439322 3.174033 12 H 3.733483 3.927192 4.488222 4.772695 3.657596 13 H 4.649734 4.374168 5.612830 5.172269 3.653513 14 C 3.608773 3.086874 4.394008 3.579159 2.671304 15 H 4.239428 3.401449 5.054670 3.698992 2.789196 16 H 3.208109 2.803562 3.767025 3.116053 2.794624 11 12 13 14 15 11 C 0.000000 12 H 1.098875 0.000000 13 H 1.098532 1.849178 0.000000 14 C 1.326487 2.131098 2.130975 0.000000 15 H 2.130976 3.120465 2.513619 1.098532 0.000000 16 H 2.131096 2.513443 3.120463 1.098873 1.849177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1999164 2.2710928 1.6421998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7237318033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000428 0.000001 -0.000091 Rot= 1.000000 0.000001 -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) = 0.773832161892E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.76D-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=2.78D-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=5.84D-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 -0.000233810 0.000059682 -0.000415794 2 6 -0.000806291 -0.000060466 0.000298432 3 1 -0.000013455 -0.000016148 -0.000129307 4 1 -0.000021490 0.000003535 -0.000026368 5 1 -0.000079314 0.000015647 0.000115661 6 6 -0.000807117 0.000056206 0.000299046 7 6 -0.000233253 -0.000061195 -0.000416138 8 1 -0.000079214 -0.000016187 0.000116030 9 1 -0.000021510 -0.000003685 -0.000026294 10 1 -0.000013605 0.000016173 -0.000129717 11 6 0.000986895 -0.000156720 0.000135865 12 1 0.000087847 0.000092444 0.000255957 13 1 0.000079271 0.000090920 -0.000234557 14 6 0.000986776 0.000162242 0.000135636 15 1 0.000079842 -0.000091095 -0.000234510 16 1 0.000088428 -0.000091353 0.000256059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986895 RMS 0.000301529 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 = 0.000000214 at pt 45 Maximum DWI gradient std dev = 0.097919772 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 8.73303 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718329 -1.506519 0.543393 2 6 0 -1.506321 -0.728664 -0.203306 3 1 0 0.033428 -1.108608 1.238311 4 1 0 -0.772662 -2.601906 0.496632 5 1 0 -2.237093 -1.188610 -0.893386 6 6 0 -1.510245 0.720638 -0.203276 7 6 0 -0.726371 1.502718 0.543345 8 1 0 -2.243593 1.176648 -0.893236 9 1 0 -0.786648 2.597797 0.496644 10 1 0 0.027645 1.108853 1.238120 11 6 0 2.127205 -0.657594 -0.351387 12 1 0 1.540880 -1.253375 -1.064882 13 1 0 2.710482 -1.248828 0.367726 14 6 0 2.123331 0.668860 -0.352627 15 1 0 2.703137 1.264835 0.365379 16 1 0 1.533546 1.259870 -1.067234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 H 1.098355 2.143232 0.000000 4 H 1.097730 2.130072 1.851975 0.000000 5 H 2.114721 1.105346 3.115413 2.464572 0.000000 6 C 2.478886 1.449308 2.794144 3.474652 2.156337 7 C 3.009248 2.478886 2.807008 4.105151 3.404368 8 H 3.404368 2.156337 3.866615 4.286356 2.365267 9 H 4.105151 3.474651 3.867820 5.199722 4.286356 10 H 2.807008 2.794142 2.217468 3.867820 3.866612 11 C 3.101349 3.637236 2.667294 3.592870 4.429767 12 H 2.784718 3.209839 2.756460 3.099894 3.782418 13 H 3.442964 4.286965 2.818545 3.738947 5.106126 14 C 3.689194 3.892266 3.171462 4.450385 4.770315 15 H 4.406645 4.692225 3.677307 5.200971 5.657716 16 H 3.913818 3.733823 3.629819 4.762100 4.499222 6 7 8 9 10 6 C 0.000000 7 C 1.335496 0.000000 8 H 1.105346 2.114722 0.000000 9 H 2.130071 1.097730 2.464572 0.000000 10 H 2.143231 1.098355 3.115413 1.851976 0.000000 11 C 3.892622 3.689226 4.770945 4.450536 3.170965 12 H 3.734764 3.914444 4.500746 4.763117 3.629576 13 H 4.692481 4.406110 5.658252 5.200295 3.676120 14 C 3.637012 3.101433 4.429461 3.593054 2.667577 15 H 4.286270 3.442352 5.105098 3.737997 2.818557 16 H 3.209651 2.785707 3.782061 3.101462 2.757753 11 12 13 14 15 11 C 0.000000 12 H 1.099002 0.000000 13 H 1.098587 1.849420 0.000000 14 C 1.326460 2.131089 2.131005 0.000000 15 H 2.131006 3.120556 2.513675 1.098587 0.000000 16 H 2.131088 2.513257 3.120554 1.099000 1.849418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2156616 2.2440420 1.6255818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5831724344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000421 0.000001 -0.000089 Rot= 1.000000 0.000001 -0.000322 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) = 0.772089415700E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.91D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 -0.000227291 0.000059876 -0.000412250 2 6 -0.000770460 -0.000059819 0.000289916 3 1 -0.000014881 -0.000014884 -0.000123906 4 1 -0.000020009 0.000003414 -0.000026872 5 1 -0.000074160 0.000015102 0.000111984 6 6 -0.000771365 0.000055812 0.000290673 7 6 -0.000226622 -0.000061397 -0.000412800 8 1 -0.000074045 -0.000015642 0.000112451 9 1 -0.000020030 -0.000003559 -0.000026793 10 1 -0.000015044 0.000014927 -0.000124426 11 6 0.000946046 -0.000186665 0.000140126 12 1 0.000108825 0.000109700 0.000290047 13 1 0.000051655 0.000108276 -0.000269268 14 6 0.000945567 0.000191965 0.000140000 15 1 0.000052314 -0.000108658 -0.000269133 16 1 0.000109500 -0.000108450 0.000290252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946046 RMS 0.000294926 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 = 0.000000275 at pt 47 Maximum DWI gradient std dev = 0.119295122 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 8.98258 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721535 -1.506596 0.537334 2 6 0 -1.518961 -0.728708 -0.199201 3 1 0 0.039051 -1.108735 1.222657 4 1 0 -0.776551 -2.601981 0.491292 5 1 0 -2.258595 -1.188619 -0.879805 6 6 0 -1.522898 0.720613 -0.199158 7 6 0 -0.729571 1.502777 0.537275 8 1 0 -2.265141 1.176538 -0.879603 9 1 0 -0.790550 2.597849 0.491314 10 1 0 0.033312 1.109010 1.222411 11 6 0 2.142191 -0.657540 -0.349188 12 1 0 1.532697 -1.253265 -1.043258 13 1 0 2.748672 -1.248783 0.350543 14 6 0 2.138324 0.668889 -0.350423 15 1 0 2.741342 1.264960 0.348204 16 1 0 1.525375 1.259757 -1.045598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 H 1.098387 2.143246 0.000000 4 H 1.097732 2.130048 1.851995 0.000000 5 H 2.114697 1.105349 3.115430 2.464539 0.000000 6 C 2.478924 1.449326 2.794236 3.474678 2.156315 7 C 3.009384 2.478923 2.807227 4.105284 3.404356 8 H 3.404356 2.156315 3.866687 4.286311 2.365166 9 H 4.105284 3.474677 3.868057 5.199849 4.286311 10 H 2.807227 2.794234 2.217752 3.868058 3.866684 11 C 3.115726 3.664915 2.664108 3.606426 4.464361 12 H 2.764780 3.209394 2.717763 3.083261 3.795365 13 H 3.484781 4.334211 2.849954 3.778644 5.156559 14 C 3.701303 3.918148 3.168828 4.461342 4.802445 15 H 4.439461 4.735457 3.701550 5.229653 5.703282 16 H 3.899614 3.733413 3.600541 4.751201 4.510041 6 7 8 9 10 6 C 0.000000 7 C 1.335471 0.000000 8 H 1.105350 2.114698 0.000000 9 H 2.130048 1.097732 2.464540 0.000000 10 H 2.143245 1.098387 3.115430 1.851997 0.000000 11 C 3.918506 3.701325 4.803099 4.461499 3.168279 12 H 3.734348 3.900219 4.511575 4.752207 3.600244 13 H 4.735715 4.438933 5.703837 5.229004 3.700340 14 C 3.664710 3.115799 4.464106 3.606621 2.664317 15 H 4.333550 3.484185 5.155599 3.777742 2.849909 16 H 3.209222 2.765743 3.795062 3.084818 2.718978 11 12 13 14 15 11 C 0.000000 12 H 1.099138 0.000000 13 H 1.098640 1.849674 0.000000 14 C 1.326435 2.131075 2.131043 0.000000 15 H 2.131043 3.120648 2.513754 1.098640 0.000000 16 H 2.131074 2.513034 3.120647 1.099136 1.849672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2317368 2.2178952 1.6094227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4486372599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000414 0.000001 -0.000087 Rot= 1.000000 0.000001 -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) = 0.770384588080E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 -0.000227839 0.000058223 -0.000400113 2 6 -0.000735252 -0.000057585 0.000278281 3 1 -0.000016241 -0.000013234 -0.000115927 4 1 -0.000019204 0.000003204 -0.000026823 5 1 -0.000069549 0.000014160 0.000106312 6 6 -0.000736207 0.000053835 0.000279179 7 6 -0.000227061 -0.000059797 -0.000400882 8 1 -0.000069417 -0.000014703 0.000106881 9 1 -0.000019223 -0.000003346 -0.000026743 10 1 -0.000016418 0.000013296 -0.000116554 11 6 0.000912866 -0.000215595 0.000139195 12 1 0.000134249 0.000126208 0.000319530 13 1 0.000020770 0.000125230 -0.000300807 14 6 0.000911977 0.000220716 0.000139182 15 1 0.000021523 -0.000125807 -0.000300565 16 1 0.000135026 -0.000124804 0.000319853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912866 RMS 0.000289493 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 = 0.000000359 at pt 15 Maximum DWI gradient std dev = 0.138793016 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 9.23213 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724895 -1.506656 0.531402 2 6 0 -1.531334 -0.728752 -0.195191 3 1 0 0.043889 -1.108820 1.207576 4 1 0 -0.780413 -2.602040 0.485936 5 1 0 -2.279327 -1.188637 -0.866617 6 6 0 -1.535284 0.720588 -0.195134 7 6 0 -0.732922 1.502817 0.531329 8 1 0 -2.285926 1.176441 -0.866352 9 1 0 -0.794426 2.597886 0.485969 10 1 0 0.038203 1.109123 1.207262 11 6 0 2.157075 -0.657486 -0.347024 12 1 0 1.523865 -1.253139 -1.019813 13 1 0 2.787365 -1.248747 0.331396 14 6 0 2.153212 0.668919 -0.348251 15 1 0 2.780043 1.265094 0.329071 16 1 0 1.516549 1.259628 -1.022135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 H 1.098414 2.143254 0.000000 4 H 1.097732 2.130029 1.852011 0.000000 5 H 2.114675 1.105350 3.115442 2.464518 0.000000 6 C 2.478951 1.449345 2.794300 3.474700 2.156300 7 C 3.009484 2.478951 2.807382 4.105383 3.404342 8 H 3.404342 2.156300 3.866735 4.286277 2.365088 9 H 4.105382 3.474699 3.868224 5.199945 4.286278 10 H 2.807384 2.794299 2.217950 3.868226 3.866732 11 C 3.130251 3.692221 2.661961 3.619937 4.498195 12 H 2.743621 3.207682 2.678137 3.065373 3.806822 13 H 3.527391 4.381649 2.883389 3.818943 5.206747 14 C 3.713544 3.943703 3.167048 4.472269 4.833902 15 H 4.473044 4.778938 3.727436 5.258914 5.748712 16 H 3.884568 3.731901 3.570698 4.739493 4.519608 6 7 8 9 10 6 C 0.000000 7 C 1.335446 0.000000 8 H 1.105351 2.114676 0.000000 9 H 2.130028 1.097732 2.464518 0.000000 10 H 2.143253 1.098414 3.115443 1.852013 0.000000 11 C 3.944068 3.713556 4.834589 4.472436 3.166438 12 H 3.732838 3.885154 4.521163 4.740491 3.570341 13 H 4.779205 4.472527 5.749297 5.258299 3.726202 14 C 3.692034 3.130306 4.497994 3.620139 2.662079 15 H 4.381019 3.526804 5.205856 3.818087 2.883268 16 H 3.207519 2.744542 3.806574 3.066907 2.679248 11 12 13 14 15 11 C 0.000000 12 H 1.099274 0.000000 13 H 1.098684 1.849923 0.000000 14 C 1.326411 2.131051 2.131082 0.000000 15 H 2.131081 3.120732 2.513852 1.098685 0.000000 16 H 2.131050 2.512779 3.120731 1.099271 1.849921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2478881 2.1923254 1.5935913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3174558511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000408 0.000001 -0.000086 Rot= 1.000000 0.000001 -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) = 0.768721838799E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 -0.000235646 0.000054797 -0.000378050 2 6 -0.000700524 -0.000053753 0.000263137 3 1 -0.000017605 -0.000011283 -0.000105493 4 1 -0.000019132 0.000002921 -0.000026061 5 1 -0.000065428 0.000012847 0.000098620 6 6 -0.000701515 0.000050255 0.000264176 7 6 -0.000234773 -0.000056455 -0.000379045 8 1 -0.000065281 -0.000013389 0.000099274 9 1 -0.000019148 -0.000003063 -0.000025980 10 1 -0.000017790 0.000011353 -0.000106203 11 6 0.000887625 -0.000240165 0.000132185 12 1 0.000161811 0.000139968 0.000340163 13 1 -0.000011233 0.000139883 -0.000324978 14 6 0.000886330 0.000245143 0.000132275 15 1 -0.000010384 -0.000140625 -0.000324618 16 1 0.000162692 -0.000138434 0.000340598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887625 RMS 0.000284477 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 = 0.000000421 at pt 15 Maximum DWI gradient std dev = 0.158678152 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 9.48168 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728569 -1.506696 0.525733 2 6 0 -1.543474 -0.728795 -0.191310 3 1 0 0.047683 -1.108862 1.193357 4 1 0 -0.784417 -2.602082 0.480696 5 1 0 -2.299214 -1.188664 -0.854011 6 6 0 -1.547438 0.720564 -0.191236 7 6 0 -0.736585 1.502838 0.525642 8 1 0 -2.305874 1.176358 -0.853672 9 1 0 -0.798444 2.597906 0.480740 10 1 0 0.042058 1.109187 1.192965 11 6 0 2.172049 -0.657433 -0.344998 12 1 0 1.515149 -1.253001 -0.994966 13 1 0 2.826200 -1.248716 0.310473 14 6 0 2.168187 0.668948 -0.346213 15 1 0 2.818880 1.265230 0.308171 16 1 0 1.507833 1.259490 -0.997263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335421 0.000000 3 H 1.098436 2.143253 0.000000 4 H 1.097732 2.130014 1.852022 0.000000 5 H 2.114654 1.105348 3.115447 2.464508 0.000000 6 C 2.478967 1.449364 2.794335 3.474718 2.156290 7 C 3.009545 2.478967 2.807471 4.105444 3.404326 8 H 3.404325 2.156290 3.866755 4.286255 2.365032 9 H 4.105444 3.474718 3.868317 5.200007 4.286255 10 H 2.807474 2.794334 2.218055 3.868320 3.866753 11 C 3.145315 3.719385 2.661439 3.633748 4.531390 12 H 2.722344 3.205593 2.638748 3.047229 3.817509 13 H 3.570613 4.429013 2.918767 3.859680 5.256377 14 C 3.726247 3.969145 3.166610 4.483446 4.864798 15 H 4.507251 4.822422 3.754917 5.288631 5.793717 16 H 3.869470 3.730055 3.541178 4.727633 4.528530 6 7 8 9 10 6 C 0.000000 7 C 1.335421 0.000000 8 H 1.105349 2.114655 0.000000 9 H 2.130014 1.097732 2.464508 0.000000 10 H 2.143253 1.098437 3.115448 1.852024 0.000000 11 C 3.969522 3.726249 4.865525 4.483626 3.165934 12 H 3.731002 3.870039 4.530118 4.728626 3.540758 13 H 4.822705 4.506749 5.794343 5.288056 3.753657 14 C 3.719214 3.145346 4.531248 3.633955 2.661448 15 H 4.428409 3.570026 5.255558 3.858865 2.918553 16 H 3.205433 2.723209 3.817314 3.048730 2.639732 11 12 13 14 15 11 C 0.000000 12 H 1.099399 0.000000 13 H 1.098714 1.850147 0.000000 14 C 1.326387 2.131015 2.131116 0.000000 15 H 2.131115 3.120796 2.513958 1.098714 0.000000 16 H 2.131015 2.512503 3.120796 1.099397 1.850145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2638195 2.1669555 1.5779294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1863306208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000405 0.000001 -0.000085 Rot= 1.000000 0.000001 -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) = 0.767108909961E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=5.83D-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 -0.000249862 0.000049853 -0.000345889 2 6 -0.000666232 -0.000048477 0.000244481 3 1 -0.000019007 -0.000009177 -0.000093104 4 1 -0.000019770 0.000002594 -0.000024482 5 1 -0.000061725 0.000011236 0.000089128 6 6 -0.000667224 0.000045218 0.000245633 7 6 -0.000248936 -0.000051616 -0.000347073 8 1 -0.000061576 -0.000011773 0.000089846 9 1 -0.000019788 -0.000002737 -0.000024399 10 1 -0.000019186 0.000009247 -0.000093871 11 6 0.000869663 -0.000256893 0.000118783 12 1 0.000188010 0.000148964 0.000348348 13 1 -0.000041146 0.000150184 -0.000337849 14 6 0.000868021 0.000261756 0.000118968 15 1 -0.000040215 -0.000151046 -0.000337387 16 1 0.000188974 -0.000147334 0.000348866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869663 RMS 0.000278936 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 = 0.000000477 at pt 13 Maximum DWI gradient std dev = 0.175918292 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 9.73123 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732719 -1.506718 0.520463 2 6 0 -1.555427 -0.728838 -0.187589 3 1 0 0.050209 -1.108858 1.180260 4 1 0 -0.788741 -2.602106 0.475717 5 1 0 -2.318217 -1.188701 -0.842161 6 6 0 -1.559408 0.720540 -0.187496 7 6 0 -0.740721 1.502836 0.520351 8 1 0 -2.324944 1.176289 -0.841739 9 1 0 -0.802780 2.597906 0.475772 10 1 0 0.044651 1.109198 1.179778 11 6 0 2.187317 -0.657378 -0.343215 12 1 0 1.507342 -1.252859 -0.969272 13 1 0 2.864792 -1.248686 0.288114 14 6 0 2.183453 0.668978 -0.344415 15 1 0 2.857469 1.265363 0.285840 16 1 0 1.500021 1.259354 -0.971538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335396 0.000000 3 H 1.098454 2.143243 0.000000 4 H 1.097732 2.130004 1.852028 0.000000 5 H 2.114635 1.105344 3.115445 2.464510 0.000000 6 C 2.478971 1.449384 2.794336 3.474731 2.156288 7 C 3.009565 2.478971 2.807489 4.105466 3.404307 8 H 3.404306 2.156288 3.866746 4.286243 2.365000 9 H 4.105465 3.474730 3.868332 5.200031 4.286244 10 H 2.807493 2.794337 2.218062 3.868335 3.866745 11 C 3.161317 3.746659 2.663088 3.648223 4.564108 12 H 2.702152 3.204087 2.600857 3.029926 3.828208 13 H 3.614229 4.476033 2.955902 3.900672 5.305159 14 C 3.739749 3.994710 3.167974 4.495168 4.895279 15 H 4.541908 4.865658 3.783863 5.318667 5.838026 16 H 3.855172 3.728706 3.512921 4.716339 4.537472 6 7 8 9 10 6 C 0.000000 7 C 1.335396 0.000000 8 H 1.105345 2.114636 0.000000 9 H 2.130003 1.097732 2.464510 0.000000 10 H 2.143244 1.098455 3.115447 1.852030 0.000000 11 C 3.995103 3.739743 4.896056 4.495363 3.167225 12 H 3.729668 3.855725 4.539101 4.717330 3.512433 13 H 4.865963 4.541424 5.838702 5.318136 3.782575 14 C 3.746503 3.161318 4.564026 3.648432 2.662974 15 H 4.475453 3.613636 5.304411 3.899894 2.955581 16 H 3.203926 2.702950 3.828068 3.031389 2.601693 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 H 1.098724 1.850327 0.000000 14 C 1.326362 2.130969 2.131139 0.000000 15 H 2.131138 3.120831 2.514060 1.098724 0.000000 16 H 2.130969 2.512225 3.120832 1.099503 1.850324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2792154 2.1414195 1.5622806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0517950189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000403 0.000001 -0.000084 Rot= 1.000000 0.000001 -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) = 0.765554931511E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.000268265 0.000043819 -0.000305231 2 6 -0.000632433 -0.000042081 0.000222839 3 1 -0.000020385 -0.000007098 -0.000079631 4 1 -0.000020989 0.000002252 -0.000022095 5 1 -0.000058388 0.000009442 0.000078348 6 6 -0.000633398 0.000039040 0.000224054 7 6 -0.000267357 -0.000045691 -0.000306513 8 1 -0.000058229 -0.000009966 0.000079090 9 1 -0.000020999 -0.000002396 -0.000022024 10 1 -0.000020567 0.000007161 -0.000080404 11 6 0.000856934 -0.000263232 0.000099722 12 1 0.000208888 0.000151822 0.000342565 13 1 -0.000065393 0.000154522 -0.000337167 14 6 0.000855081 0.000267995 0.000099959 15 1 -0.000064402 -0.000155449 -0.000336632 16 1 0.000209901 -0.000150138 0.000343119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856934 RMS 0.000272039 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 = 0.000000492 at pt 13 Maximum DWI gradient std dev = 0.188730923 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 9.98076 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737471 -1.506718 0.515711 2 6 0 -1.567232 -0.728880 -0.184062 3 1 0 0.051315 -1.108807 1.168482 4 1 0 -0.793542 -2.602110 0.471147 5 1 0 -2.336316 -1.188748 -0.831214 6 6 0 -1.571229 0.720517 -0.183949 7 6 0 -0.745459 1.502811 0.515577 8 1 0 -2.343111 1.176236 -0.830705 9 1 0 -0.807594 2.597884 0.471211 10 1 0 0.045825 1.109155 1.167907 11 6 0 2.203040 -0.657322 -0.341763 12 1 0 1.501113 -1.252721 -0.943333 13 1 0 2.902784 -1.248649 0.264755 14 6 0 2.199173 0.669009 -0.342947 15 1 0 2.895455 1.265485 0.262512 16 1 0 1.493786 1.259232 -0.945566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335371 0.000000 3 H 1.098465 2.143225 0.000000 4 H 1.097731 2.129997 1.852030 0.000000 5 H 2.114620 1.105339 3.115438 2.464526 0.000000 6 C 2.478962 1.449403 2.794305 3.474737 2.156294 7 C 3.009540 2.478962 2.807433 4.105443 3.404286 8 H 3.404285 2.156294 3.866709 4.286243 2.364994 9 H 4.105442 3.474737 3.868264 5.200013 4.286244 10 H 2.807437 2.794306 2.217968 3.868268 3.866709 11 C 3.178575 3.774247 2.667321 3.663677 4.596491 12 H 2.684135 3.204004 2.565617 3.014473 3.839599 13 H 3.658010 4.522459 2.994521 3.941736 5.352841 14 C 3.754325 4.020590 3.171489 4.507695 4.925477 15 H 4.576830 4.908411 3.814076 5.348880 5.881405 16 H 3.842436 3.728580 3.486765 4.706263 4.547017 6 7 8 9 10 6 C 0.000000 7 C 1.335372 0.000000 8 H 1.105340 2.114621 0.000000 9 H 2.129996 1.097731 2.464525 0.000000 10 H 2.143226 1.098467 3.115440 1.852032 0.000000 11 C 4.021001 3.754312 4.926306 4.507906 3.170666 12 H 3.729559 3.842975 4.548689 4.707252 3.486209 13 H 4.908741 4.576365 5.882135 5.348396 3.812759 14 C 3.774104 3.178545 4.596470 3.663886 2.667080 15 H 4.521900 3.657406 5.352164 3.940991 2.994089 16 H 3.203840 2.684863 3.839514 3.015891 2.566297 11 12 13 14 15 11 C 0.000000 12 H 1.099585 0.000000 13 H 1.098714 1.850453 0.000000 14 C 1.326337 2.130914 2.131145 0.000000 15 H 2.131144 3.120835 2.514146 1.098714 0.000000 16 H 2.130915 2.511965 3.120836 1.099583 1.850450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2937801 2.1154468 1.5465295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9109295190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000403 0.000001 -0.000083 Rot= 1.000000 0.000001 -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) = 0.764067405696E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 -0.000287557 0.000037255 -0.000259501 2 6 -0.000599211 -0.000035079 0.000199295 3 1 -0.000021625 -0.000005227 -0.000066128 4 1 -0.000022512 0.000001917 -0.000019106 5 1 -0.000055354 0.000007608 0.000067050 6 6 -0.000600114 0.000032207 0.000200498 7 6 -0.000286723 -0.000039198 -0.000260787 8 1 -0.000055222 -0.000008101 0.000067770 9 1 -0.000022528 -0.000002063 -0.000019034 10 1 -0.000021769 0.000005264 -0.000066865 11 6 0.000846096 -0.000258877 0.000076943 12 1 0.000221606 0.000148559 0.000324505 13 1 -0.000081464 0.000152521 -0.000323710 14 6 0.000844211 0.000263543 0.000077186 15 1 -0.000080454 -0.000153468 -0.000323154 16 1 0.000222620 -0.000146861 0.000325038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846096 RMS 0.000263423 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 = 0.000000468 at pt 13 Maximum DWI gradient std dev = 0.195866512 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 10.23027 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742890 -1.506696 0.511558 2 6 0 -1.578904 -0.728922 -0.180757 3 1 0 0.050951 -1.108710 1.158136 4 1 0 -0.798922 -2.602094 0.467104 5 1 0 -2.353506 -1.188806 -0.821271 6 6 0 -1.582918 0.720494 -0.180623 7 6 0 -0.750864 1.502760 0.511402 8 1 0 -2.360371 1.176197 -0.820671 9 1 0 -0.812987 2.597838 0.467179 10 1 0 0.045531 1.109058 1.157466 11 6 0 2.219301 -0.657265 -0.340700 12 1 0 1.496866 -1.252595 -0.917658 13 1 0 2.939903 -1.248602 0.240827 14 6 0 2.215431 0.669041 -0.341867 15 1 0 2.932568 1.265593 0.238614 16 1 0 1.489535 1.259131 -0.919860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335347 0.000000 3 H 1.098472 2.143199 0.000000 4 H 1.097730 2.129993 1.852027 0.000000 5 H 2.114609 1.105333 3.115427 2.464554 0.000000 6 C 2.478939 1.449421 2.794242 3.474736 2.156308 7 C 3.009467 2.478939 2.807303 4.105374 3.404263 8 H 3.404262 2.156307 3.866647 4.286254 2.365013 9 H 4.105373 3.474735 3.868115 5.199951 4.286255 10 H 2.807308 2.794244 2.217775 3.868120 3.866647 11 C 3.197257 3.802246 2.674332 3.680295 4.628612 12 H 2.669032 3.205872 2.533830 3.001558 3.852106 13 H 3.701739 4.568087 3.034315 3.982706 5.399241 14 C 3.770123 4.046879 3.177322 4.521180 4.955462 15 H 4.611841 4.950489 3.845328 5.379147 5.923682 16 H 3.831773 3.730140 3.463273 4.697846 4.557530 6 7 8 9 10 6 C 0.000000 7 C 1.335348 0.000000 8 H 1.105333 2.114610 0.000000 9 H 2.129992 1.097730 2.464553 0.000000 10 H 2.143201 1.098474 3.115429 1.852030 0.000000 11 C 4.047309 3.770101 4.956344 4.521408 3.176425 12 H 3.731135 3.832295 4.559245 4.698833 3.462646 13 H 4.950845 4.611395 5.924469 5.378710 3.843979 14 C 3.802118 3.197196 4.628652 3.680507 2.673963 15 H 4.567549 3.701126 5.398637 3.981997 3.033772 16 H 3.205709 2.669692 3.852076 3.002936 2.534355 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 1.098690 1.850529 0.000000 14 C 1.326312 2.130858 2.131137 0.000000 15 H 2.131136 3.120814 2.514207 1.098690 0.000000 16 H 2.130859 2.511738 3.120815 1.099640 1.850527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3072921 2.0889316 1.5306325 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7620719502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000402 0.000001 -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) = 0.762649956384E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-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=5.82D-07 Max=3.45D-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 -0.000304327 0.000030755 -0.000213159 2 6 -0.000566564 -0.000028094 0.000175298 3 1 -0.000022612 -0.000003667 -0.000053537 4 1 -0.000024007 0.000001605 -0.000015857 5 1 -0.000052529 0.000005875 0.000056065 6 6 -0.000567411 0.000025370 0.000176468 7 6 -0.000303608 -0.000032745 -0.000214358 8 1 -0.000052420 -0.000006337 0.000056740 9 1 -0.000024028 -0.000001753 -0.000015787 10 1 -0.000022731 0.000003681 -0.000054215 11 6 0.000833428 -0.000246425 0.000053252 12 1 0.000225980 0.000140871 0.000298884 13 1 -0.000089397 0.000145531 -0.000301553 14 6 0.000831691 0.000250986 0.000053445 15 1 -0.000088409 -0.000146473 -0.000301031 16 1 0.000226944 -0.000139179 0.000299346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833428 RMS 0.000253367 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 = 0.197321168 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 10.47977 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748967 -1.506653 0.508034 2 6 0 -1.590435 -0.728963 -0.177693 3 1 0 0.049175 -1.108573 1.149238 4 1 0 -0.804902 -2.602057 0.463648 5 1 0 -2.369799 -1.188874 -0.812375 6 6 0 -1.594466 0.720471 -0.177538 7 6 0 -0.756928 1.502684 0.507857 8 1 0 -2.376732 1.176174 -0.811684 9 1 0 -0.818982 2.597770 0.463736 10 1 0 0.043821 1.108913 1.148474 11 6 0 2.236083 -0.657206 -0.340036 12 1 0 1.494667 -1.252483 -0.892528 13 1 0 2.976016 -1.248545 0.216626 14 6 0 2.232213 0.669074 -0.341189 15 1 0 2.968679 1.265686 0.214441 16 1 0 1.487337 1.259054 -0.894705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 H 1.098473 2.143169 0.000000 4 H 1.097729 2.129991 1.852020 0.000000 5 H 2.114606 1.105326 3.115414 2.464593 0.000000 6 C 2.478903 1.449439 2.794153 3.474726 2.156329 7 C 3.009348 2.478903 2.807104 4.105260 3.404240 8 H 3.404238 2.156329 3.866563 4.286275 2.365058 9 H 4.105259 3.474726 3.867891 5.199846 4.286276 10 H 2.807110 2.794155 2.217493 3.867896 3.866564 11 C 3.217345 3.830633 2.684070 3.698100 4.660464 12 H 2.657080 3.209817 2.505786 2.991419 3.865821 13 H 3.745269 4.612801 3.075021 4.023476 5.444275 14 C 3.787136 4.073558 3.185444 4.535651 4.985228 15 H 4.646822 4.991785 3.877428 5.409386 5.964776 16 H 3.823332 3.733497 3.442625 4.691232 4.569094 6 7 8 9 10 6 C 0.000000 7 C 1.335325 0.000000 8 H 1.105327 2.114607 0.000000 9 H 2.129990 1.097729 2.464592 0.000000 10 H 2.143171 1.098475 3.115417 1.852023 0.000000 11 C 4.074004 3.787106 4.986161 4.535895 3.184471 12 H 3.734502 3.823834 4.570847 4.692213 3.441924 13 H 4.992163 4.646391 5.965617 5.408993 3.876044 14 C 3.830521 3.217258 4.660567 3.698318 2.683582 15 H 4.612288 3.744651 5.443745 4.022805 3.074376 16 H 3.209659 2.657680 3.865849 2.992763 2.506165 11 12 13 14 15 11 C 0.000000 12 H 1.099681 0.000000 13 H 1.098660 1.850576 0.000000 14 C 1.326286 2.130804 2.131117 0.000000 15 H 2.131116 3.120779 2.514243 1.098660 0.000000 16 H 2.130805 2.511548 3.120780 1.099680 1.850573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3196434 2.0619427 1.5146208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6051112889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000399 0.000001 -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) = 0.761302191869E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316300 0.000024820 -0.000170094 2 6 -0.000534373 -0.000021739 0.000152219 3 1 -0.000023325 -0.000002447 -0.000042431 4 1 -0.000025182 0.000001325 -0.000012723 5 1 -0.000049762 0.000004362 0.000046055 6 6 -0.000535165 0.000019136 0.000153331 7 6 -0.000315711 -0.000026820 -0.000171151 8 1 -0.000049690 -0.000004786 0.000046667 9 1 -0.000025211 -0.000001475 -0.000012651 10 1 -0.000023409 0.000002437 -0.000043036 11 6 0.000816201 -0.000230656 0.000031362 12 1 0.000224798 0.000131585 0.000271682 13 1 -0.000092113 0.000136305 -0.000276591 14 6 0.000814734 0.000235100 0.000031457 15 1 -0.000091179 -0.000137245 -0.000276145 16 1 0.000225685 -0.000129903 0.000272051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816201 RMS 0.000242610 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 = 0.194989989 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 10.72928 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755638 -1.506591 0.505120 2 6 0 -1.601801 -0.729002 -0.174882 3 1 0 0.046111 -1.108403 1.141733 4 1 0 -0.811439 -2.602003 0.460778 5 1 0 -2.385217 -1.188951 -0.804517 6 6 0 -1.605849 0.720448 -0.174705 7 6 0 -0.763588 1.502587 0.504923 8 1 0 -2.392217 1.176165 -0.803736 9 1 0 -0.825533 2.597680 0.460881 10 1 0 0.040821 1.108728 1.140880 11 6 0 2.253303 -0.657147 -0.339747 12 1 0 1.494310 -1.252381 -0.867947 13 1 0 3.011133 -1.248481 0.192243 14 6 0 2.249435 0.669109 -0.340889 15 1 0 3.003800 1.265767 0.190079 16 1 0 1.486987 1.258997 -0.870107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 H 1.098468 2.143137 0.000000 4 H 1.097727 2.129992 1.852008 0.000000 5 H 2.114609 1.105320 3.115403 2.464643 0.000000 6 C 2.478855 1.449456 2.794043 3.474709 2.156358 7 C 3.009189 2.478856 2.806850 4.105106 3.404216 8 H 3.404215 2.156357 3.866464 4.286305 2.365126 9 H 4.105105 3.474709 3.867606 5.199702 4.286305 10 H 2.806855 2.794045 2.217138 3.867610 3.866465 11 C 3.238685 3.859297 2.696314 3.716981 4.691982 12 H 2.648056 3.215613 2.481295 2.983867 3.880563 13 H 3.788545 4.656586 3.116489 4.064011 5.487956 14 C 3.805242 4.100523 3.195677 4.551020 5.014712 15 H 4.681730 5.032282 3.910275 5.439574 6.004695 16 H 3.816948 3.738461 3.424646 4.686292 4.581562 6 7 8 9 10 6 C 0.000000 7 C 1.335305 0.000000 8 H 1.105321 2.114610 0.000000 9 H 2.129991 1.097728 2.464642 0.000000 10 H 2.143139 1.098471 3.115405 1.852011 0.000000 11 C 4.100983 3.805200 5.015693 4.551279 3.194628 12 H 3.739468 3.817423 4.583345 4.687262 3.423866 13 H 5.032678 4.681309 6.005587 5.439221 3.908849 14 C 3.859205 3.238578 4.692150 3.717210 2.695715 15 H 4.656103 3.787931 5.487504 4.063388 3.115755 16 H 3.215470 2.648608 3.880656 2.985188 2.481540 11 12 13 14 15 11 C 0.000000 12 H 1.099714 0.000000 13 H 1.098633 1.850614 0.000000 14 C 1.326262 2.130758 2.131094 0.000000 15 H 2.131093 3.120745 2.514259 1.098633 0.000000 16 H 2.130759 2.511390 3.120746 1.099713 1.850611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3308365 2.0346662 1.4985738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4411745421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000395 0.000001 -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) = 0.760021261938E-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=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=2.72D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-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 -0.000322838 0.000019693 -0.000132405 2 6 -0.000502475 -0.000016360 0.000130845 3 1 -0.000023786 -0.000001521 -0.000032940 4 1 -0.000025903 0.000001082 -0.000009950 5 1 -0.000046936 0.000003115 0.000037315 6 6 -0.000503227 0.000013873 0.000131903 7 6 -0.000322367 -0.000021681 -0.000133304 8 1 -0.000046901 -0.000003501 0.000037867 9 1 -0.000025941 -0.000001233 -0.000009873 10 1 -0.000023837 0.000001488 -0.000033477 11 6 0.000793495 -0.000216322 0.000012951 12 1 0.000222108 0.000123380 0.000247660 13 1 -0.000093760 0.000127701 -0.000253895 14 6 0.000792351 0.000220638 0.000012914 15 1 -0.000092895 -0.000128661 -0.000253543 16 1 0.000222912 -0.000121691 0.000247932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793495 RMS 0.000231899 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 = 0.000000358 at pt 63 Maximum DWI gradient std dev = 0.192022137 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 10.97880 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762814 -1.506516 0.502773 2 6 0 -1.612970 -0.729041 -0.172328 3 1 0 0.041901 -1.108210 1.135544 4 1 0 -0.818449 -2.601935 0.458452 5 1 0 -2.399784 -1.189035 -0.797667 6 6 0 -1.617035 0.720425 -0.172129 7 6 0 -0.770754 1.502472 0.502559 8 1 0 -2.406851 1.176167 -0.796797 9 1 0 -0.832561 2.597574 0.458572 10 1 0 0.036671 1.108515 1.134603 11 6 0 2.270845 -0.657087 -0.339786 12 1 0 1.495445 -1.252286 -0.843706 13 1 0 3.045357 -1.248413 0.167579 14 6 0 2.266984 0.669145 -0.340922 15 1 0 3.038037 1.265838 0.165427 16 1 0 1.488137 1.258957 -0.845856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 H 1.098459 2.143105 0.000000 4 H 1.097726 2.129995 1.851991 0.000000 5 H 2.114618 1.105314 3.115392 2.464700 0.000000 6 C 2.478800 1.449471 2.793919 3.474686 2.156393 7 C 3.008998 2.478800 2.806554 4.104921 3.404194 8 H 3.404192 2.156392 3.866356 4.286342 2.365212 9 H 4.104920 3.474686 3.867275 5.199528 4.286342 10 H 2.806558 2.793921 2.216731 3.867279 3.866357 11 C 3.261062 3.888090 2.710776 3.736757 4.723072 12 H 2.641471 3.222852 2.459874 2.978468 3.896014 13 H 3.831598 4.699500 3.158696 4.104342 5.530352 14 C 3.824264 4.127637 3.207793 4.567150 5.043825 15 H 4.716589 5.072030 3.943864 5.469736 6.043496 16 H 3.812272 3.744681 3.408963 4.682739 4.594662 6 7 8 9 10 6 C 0.000000 7 C 1.335288 0.000000 8 H 1.105315 2.114619 0.000000 9 H 2.129994 1.097726 2.464698 0.000000 10 H 2.143107 1.098462 3.115395 1.851994 0.000000 11 C 4.128106 3.824209 5.044851 4.567420 3.206666 12 H 3.745681 3.812713 4.596466 4.683691 3.408094 13 H 5.072438 4.716173 6.044435 5.469419 3.942390 14 C 3.888023 3.260943 4.723307 3.737006 2.710077 15 H 4.699054 3.830998 5.529984 4.103777 3.157887 16 H 3.222734 2.641990 3.896177 2.979776 2.460001 11 12 13 14 15 11 C 0.000000 12 H 1.099747 0.000000 13 H 1.098615 1.850660 0.000000 14 C 1.326238 2.130718 2.131072 0.000000 15 H 2.131071 3.120719 2.514263 1.098615 0.000000 16 H 2.130719 2.511255 3.120720 1.099745 1.850657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3409382 2.0073254 1.4825855 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2719796102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000388 0.000001 -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) = 0.758803561631E-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=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=2.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 -0.000324575 0.000015373 -0.000100307 2 6 -0.000470813 -0.000012003 0.000111324 3 1 -0.000024051 -0.000000819 -0.000024891 4 1 -0.000026176 0.000000872 -0.000007613 5 1 -0.000043991 0.000002123 0.000029796 6 6 -0.000471539 0.000009631 0.000112346 7 6 -0.000324197 -0.000017338 -0.000101062 8 1 -0.000043993 -0.000002474 0.000030297 9 1 -0.000026223 -0.000001022 -0.000007529 10 1 -0.000024068 0.000000768 -0.000025370 11 6 0.000765924 -0.000206450 -0.000001592 12 1 0.000221254 0.000117883 0.000229095 13 1 -0.000097716 0.000121598 -0.000236127 14 6 0.000765096 0.000210628 -0.000001778 15 1 -0.000096918 -0.000122616 -0.000235870 16 1 0.000221985 -0.000116157 0.000229280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765924 RMS 0.000221734 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 = 0.191573680 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 11.22833 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770415 -1.506431 0.500952 2 6 0 -1.623909 -0.729079 -0.170036 3 1 0 0.036661 -1.108006 1.130610 4 1 0 -0.825849 -2.601858 0.456616 5 1 0 -2.413511 -1.189123 -0.791806 6 6 0 -1.627992 0.720401 -0.169815 7 6 0 -0.778347 1.502346 0.500722 8 1 0 -2.420645 1.176178 -0.790844 9 1 0 -0.839982 2.597457 0.456757 10 1 0 0.031492 1.108283 1.129582 11 6 0 2.288597 -0.657027 -0.340107 12 1 0 1.497712 -1.252192 -0.819486 13 1 0 3.078819 -1.248347 0.142418 14 6 0 2.284747 0.669183 -0.341242 15 1 0 3.071519 1.265904 0.140268 16 1 0 1.490428 1.258927 -0.821637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 H 1.098446 2.143073 0.000000 4 H 1.097725 2.129999 1.851968 0.000000 5 H 2.114632 1.105309 3.115382 2.464761 0.000000 6 C 2.478739 1.449486 2.793788 3.474659 2.156431 7 C 3.008787 2.478739 2.806232 4.104716 3.404173 8 H 3.404172 2.156431 3.866243 4.286384 2.365312 9 H 4.104715 3.474659 3.866916 5.199334 4.286384 10 H 2.806236 2.793789 2.216296 3.866920 3.866244 11 C 3.284269 3.916863 2.727197 3.757248 4.753627 12 H 2.636778 3.231092 2.440970 2.974723 3.911829 13 H 3.874500 4.741615 3.201709 4.144532 5.571531 14 C 3.844034 4.154761 3.221589 4.583895 5.072468 15 H 4.751462 5.111095 3.978265 5.499922 6.081239 16 H 3.808918 3.751779 3.395155 4.680249 4.608099 6 7 8 9 10 6 C 0.000000 7 C 1.335273 0.000000 8 H 1.105310 2.114633 0.000000 9 H 2.129998 1.097725 2.464760 0.000000 10 H 2.143075 1.098449 3.115385 1.851972 0.000000 11 C 4.155235 3.843960 5.073536 4.584176 3.220377 12 H 3.752762 3.809314 4.609916 4.681176 3.394188 13 H 5.111508 4.751044 6.082220 5.499637 3.976732 14 C 3.916827 3.284145 4.753935 3.757522 2.726406 15 H 4.741215 3.873926 5.571256 4.144036 3.200836 16 H 3.231010 2.637277 3.912070 2.976032 2.440993 11 12 13 14 15 11 C 0.000000 12 H 1.099784 0.000000 13 H 1.098607 1.850722 0.000000 14 C 1.326216 2.130686 2.131055 0.000000 15 H 2.131055 3.120706 2.514263 1.098608 0.000000 16 H 2.130687 2.511130 3.120706 1.099782 1.850719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3500255 1.9801245 1.4667418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0992689887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000380 0.000001 -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) = 0.757645598545E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 -0.000322685 0.000011726 -0.000072871 2 6 -0.000439417 -0.000008523 0.000093364 3 1 -0.000024186 -0.000000281 -0.000017995 4 1 -0.000026097 0.000000692 -0.000005653 5 1 -0.000040927 0.000001342 0.000023274 6 6 -0.000440133 0.000006272 0.000094371 7 6 -0.000322372 -0.000013661 -0.000073511 8 1 -0.000040963 -0.000001660 0.000023737 9 1 -0.000026151 -0.000000839 -0.000005562 10 1 -0.000024172 0.000000213 -0.000018427 11 6 0.000734812 -0.000202111 -0.000012767 12 1 0.000224086 0.000115615 0.000216130 13 1 -0.000105779 0.000118696 -0.000223699 14 6 0.000734264 0.000206146 -0.000013103 15 1 -0.000105038 -0.000119810 -0.000223527 16 1 0.000224759 -0.000113816 0.000216240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734812 RMS 0.000212393 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 = 0.195334302 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 11.47787 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778376 -1.506341 0.499628 2 6 0 -1.634582 -0.729115 -0.168017 3 1 0 0.030472 -1.107799 1.126904 4 1 0 -0.833572 -2.601777 0.455230 5 1 0 -2.426383 -1.189213 -0.786934 6 6 0 -1.638683 0.720378 -0.167772 7 6 0 -0.786300 1.502213 0.499385 8 1 0 -2.433588 1.176196 -0.785878 9 1 0 -0.847726 2.597333 0.455396 10 1 0 0.025365 1.108043 1.125789 11 6 0 2.306461 -0.656968 -0.340671 12 1 0 1.500816 -1.252095 -0.794958 13 1 0 3.111621 -1.248284 0.116502 14 6 0 2.302627 0.669222 -0.341810 15 1 0 3.104351 1.265968 0.114345 16 1 0 1.493563 1.258903 -0.797119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 H 1.098429 2.143042 0.000000 4 H 1.097724 2.130004 1.851942 0.000000 5 H 2.114649 1.105304 3.115372 2.464824 0.000000 6 C 2.478675 1.449499 2.793653 3.474630 2.156473 7 C 3.008564 2.478675 2.805897 4.104500 3.404154 8 H 3.404153 2.156472 3.866130 4.286430 2.365420 9 H 4.104499 3.474629 3.866544 5.199130 4.286430 10 H 2.805901 2.793654 2.215848 3.866547 3.866130 11 C 3.308136 3.945483 2.745387 3.778300 4.783540 12 H 2.633498 3.239951 2.424104 2.972201 3.927711 13 H 3.917328 4.782983 3.245631 4.184641 5.611521 14 C 3.864411 4.181766 3.236914 4.601136 5.100535 15 H 4.786409 5.149521 4.013574 5.530180 6.117944 16 H 3.806552 3.759425 3.382865 4.678545 4.621619 6 7 8 9 10 6 C 0.000000 7 C 1.335260 0.000000 8 H 1.105305 2.114650 0.000000 9 H 2.130003 1.097724 2.464823 0.000000 10 H 2.143044 1.098432 3.115375 1.851945 0.000000 11 C 4.182241 3.864315 5.101643 4.601423 3.235609 12 H 3.760381 3.806893 4.623441 4.679437 3.381785 13 H 5.149935 4.785982 6.118965 5.529923 4.011971 14 C 3.945482 3.308014 4.783926 3.778607 2.744510 15 H 4.782638 3.916789 5.611348 4.184227 3.244706 16 H 3.239916 2.633990 3.928038 2.973521 2.424034 11 12 13 14 15 11 C 0.000000 12 H 1.099826 0.000000 13 H 1.098610 1.850801 0.000000 14 C 1.326196 2.130658 2.131044 0.000000 15 H 2.131044 3.120705 2.514264 1.098610 0.000000 16 H 2.130659 2.511009 3.120705 1.099824 1.850798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3581506 1.9532273 1.4511141 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9245214528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000371 0.000001 -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) = 0.756544146441E-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=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318346 0.000008641 -0.000048897 2 6 -0.000408358 -0.000005740 0.000076587 3 1 -0.000024287 0.000000127 -0.000011994 4 1 -0.000025773 0.000000539 -0.000003971 5 1 -0.000037736 0.000000731 0.000017511 6 6 -0.000409080 0.000003610 0.000077602 7 6 -0.000318069 -0.000010544 -0.000049453 8 1 -0.000037810 -0.000001015 0.000017948 9 1 -0.000025835 -0.000000682 -0.000003873 10 1 -0.000024235 -0.000000211 -0.000012391 11 6 0.000701494 -0.000203087 -0.000021378 12 1 0.000231214 0.000116406 0.000207759 13 1 -0.000118450 0.000118901 -0.000215749 14 6 0.000701184 0.000206975 -0.000021862 15 1 -0.000117755 -0.000120148 -0.000215648 16 1 0.000231843 -0.000114502 0.000207809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701494 RMS 0.000204043 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 = 0.000000324 at pt 15 Maximum DWI gradient std dev = 0.204279967 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 11.72741 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786653 -1.506251 0.498793 2 6 0 -1.644950 -0.729150 -0.166288 3 1 0 0.023378 -1.107596 1.124433 4 1 0 -0.841566 -2.601695 0.454272 5 1 0 -2.438368 -1.189304 -0.783082 6 6 0 -1.649071 0.720355 -0.166017 7 6 0 -0.794569 1.502076 0.498536 8 1 0 -2.445647 1.176219 -0.781926 9 1 0 -0.855744 2.597207 0.454468 10 1 0 0.018335 1.107800 1.123228 11 6 0 2.324357 -0.656908 -0.341452 12 1 0 1.504542 -1.251991 -0.769825 13 1 0 3.143816 -1.248229 0.089585 14 6 0 2.320543 0.669263 -0.342600 15 1 0 3.136585 1.266032 0.087412 16 1 0 1.497330 1.258881 -0.772006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 H 1.098408 2.143011 0.000000 4 H 1.097723 2.130011 1.851911 0.000000 5 H 2.114668 1.105300 3.115362 2.464887 0.000000 6 C 2.478611 1.449511 2.793519 3.474599 2.156515 7 C 3.008338 2.478610 2.805561 4.104279 3.404137 8 H 3.404136 2.156515 3.866018 4.286478 2.365535 9 H 4.104279 3.474598 3.866170 5.198921 4.286478 10 H 2.805563 2.793520 2.215402 3.866172 3.866018 11 C 3.332533 3.973827 2.765220 3.799795 4.812695 12 H 2.631276 3.249141 2.408923 2.970579 3.943430 13 H 3.960128 4.823608 3.290565 4.224705 5.650291 14 C 3.885288 4.208536 3.253672 4.618777 5.127917 15 H 4.821471 5.187310 4.049886 5.560538 6.153579 16 H 3.804926 3.767371 3.371829 4.677418 4.635025 6 7 8 9 10 6 C 0.000000 7 C 1.335249 0.000000 8 H 1.105300 2.114668 0.000000 9 H 2.130009 1.097723 2.464887 0.000000 10 H 2.143013 1.098411 3.115365 1.851915 0.000000 11 C 4.209009 3.885163 5.129065 4.619068 3.252263 12 H 3.768289 3.805198 4.636845 4.678265 3.370619 13 H 5.187718 4.821027 6.154638 5.560305 4.048199 14 C 3.973868 3.332418 4.813167 3.800143 2.764259 15 H 4.823328 3.959635 5.650232 4.224387 3.289594 16 H 3.249165 2.631772 3.943856 2.971920 2.408768 11 12 13 14 15 11 C 0.000000 12 H 1.099875 0.000000 13 H 1.098620 1.850897 0.000000 14 C 1.326177 2.130632 2.131041 0.000000 15 H 2.131041 3.120714 2.514272 1.098621 0.000000 16 H 2.130633 2.510883 3.120714 1.099872 1.850893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3653290 1.9267588 1.4357605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7488933033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000360 0.000001 -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) = 0.755496166367E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-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=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312468 0.000006074 -0.000027395 2 6 -0.000377679 -0.000003535 0.000060697 3 1 -0.000024451 0.000000414 -0.000006732 4 1 -0.000025292 0.000000414 -0.000002475 5 1 -0.000034399 0.000000266 0.000012355 6 6 -0.000378420 0.000001527 0.000061736 7 6 -0.000312208 -0.000007942 -0.000027894 8 1 -0.000034515 -0.000000517 0.000012772 9 1 -0.000025361 -0.000000552 -0.000002369 10 1 -0.000024357 -0.000000517 -0.000007100 11 6 0.000666975 -0.000208665 -0.000028154 12 1 0.000242580 0.000119826 0.000202648 13 1 -0.000135548 0.000121795 -0.000211003 14 6 0.000666865 0.000212404 -0.000028778 15 1 -0.000134894 -0.000123209 -0.000210960 16 1 0.000243173 -0.000117783 0.000202650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666975 RMS 0.000196806 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 = 0.000000340 at pt 17 Maximum DWI gradient std dev = 0.218339921 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 11.97696 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795213 -1.506162 0.498448 2 6 0 -1.654972 -0.729184 -0.164869 3 1 0 0.015398 -1.107401 1.123226 4 1 0 -0.849798 -2.601614 0.453741 5 1 0 -2.449414 -1.189394 -0.780295 6 6 0 -1.659114 0.720332 -0.164569 7 6 0 -0.803122 1.501939 0.498179 8 1 0 -2.456774 1.176246 -0.779031 9 1 0 -0.864003 2.597079 0.453969 10 1 0 0.010426 1.107559 1.121927 11 6 0 2.342213 -0.656848 -0.342434 12 1 0 1.508756 -1.251876 -0.743848 13 1 0 3.175400 -1.248184 0.061454 14 6 0 2.338425 0.669305 -0.343595 15 1 0 3.168216 1.266097 0.059256 16 1 0 1.501594 1.258860 -0.746057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 H 1.098385 2.142982 0.000000 4 H 1.097722 2.130018 1.851877 0.000000 5 H 2.114688 1.105297 3.115351 2.464950 0.000000 6 C 2.478547 1.449523 2.793388 3.474569 2.156559 7 C 3.008112 2.478546 2.805229 4.104059 3.404122 8 H 3.404122 2.156559 3.865910 4.286528 2.365652 9 H 4.104059 3.474568 3.865802 5.198713 4.286528 10 H 2.805230 2.793388 2.214965 3.865802 3.865909 11 C 3.357359 4.001781 2.786616 3.821642 4.840973 12 H 2.629873 3.258466 2.395195 2.969645 3.958831 13 H 4.002910 4.863443 3.336584 4.264726 5.687753 14 C 3.906581 4.234965 3.271804 4.636747 5.154500 15 H 4.856654 5.224416 4.087272 5.590997 6.188057 16 H 3.803875 3.775448 3.361873 4.676732 4.648181 6 7 8 9 10 6 C 0.000000 7 C 1.335241 0.000000 8 H 1.105297 2.114688 0.000000 9 H 2.130017 1.097722 2.464950 0.000000 10 H 2.142984 1.098388 3.115354 1.851881 0.000000 11 C 4.235432 3.906421 5.155689 4.637039 3.270278 12 H 3.776317 3.804064 4.649994 4.677522 3.360512 13 H 5.224813 4.856185 6.189156 5.590786 4.085485 14 C 4.001871 3.357257 4.841541 3.822037 2.785570 15 H 4.863237 4.002474 5.687821 4.264517 3.335573 16 H 3.258561 2.630385 3.959367 2.971017 2.394961 11 12 13 14 15 11 C 0.000000 12 H 1.099928 0.000000 13 H 1.098637 1.851007 0.000000 14 C 1.326159 2.130607 2.131045 0.000000 15 H 2.131046 3.120733 2.514292 1.098638 0.000000 16 H 2.130608 2.510747 3.120732 1.099925 1.851003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3715441 1.9008159 1.4207302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5732768554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000348 0.000001 -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) = 0.754498772995E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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 -0.000305637 0.000004061 -0.000007788 2 6 -0.000347389 -0.000001881 0.000045577 3 1 -0.000024784 0.000000576 -0.000002146 4 1 -0.000024704 0.000000320 -0.000001101 5 1 -0.000030868 -0.000000053 0.000007742 6 6 -0.000348168 -0.000000011 0.000046659 7 6 -0.000305372 -0.000005889 -0.000008251 8 1 -0.000031035 -0.000000161 0.000008146 9 1 -0.000024784 -0.000000452 -0.000000987 10 1 -0.000024634 -0.000000701 -0.000002490 11 6 0.000631869 -0.000218035 -0.000033599 12 1 0.000257849 0.000125410 0.000199528 13 1 -0.000156656 0.000126910 -0.000208207 14 6 0.000631932 0.000221625 -0.000034360 15 1 -0.000156033 -0.000128517 -0.000208211 16 1 0.000258415 -0.000123201 0.000199490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631932 RMS 0.000190780 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 = 0.237230107 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 12.22650 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804033 -1.506077 0.498604 2 6 0 -1.664605 -0.729217 -0.163783 3 1 0 0.006541 -1.107216 1.123322 4 1 0 -0.858244 -2.601536 0.453643 5 1 0 -2.459463 -1.189482 -0.778625 6 6 0 -1.668772 0.720310 -0.163452 7 6 0 -0.811932 1.501803 0.498323 8 1 0 -2.466913 1.176276 -0.777242 9 1 0 -0.872478 2.596953 0.453911 10 1 0 0.001648 1.107322 1.121919 11 6 0 2.359967 -0.656789 -0.343606 12 1 0 1.513390 -1.251749 -0.716836 13 1 0 3.206316 -1.248151 0.031940 14 6 0 2.356208 0.669348 -0.344785 15 1 0 3.199190 1.266165 0.029707 16 1 0 1.506287 1.258837 -0.719083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 H 1.098359 2.142954 0.000000 4 H 1.097721 2.130026 1.851841 0.000000 5 H 2.114709 1.105294 3.115340 2.465012 0.000000 6 C 2.478485 1.449533 2.793262 3.474539 2.156603 7 C 3.007890 2.478484 2.804907 4.103843 3.404111 8 H 3.404111 2.156603 3.865806 4.286579 2.365771 9 H 4.103844 3.474538 3.865443 5.198508 4.286579 10 H 2.804906 2.793261 2.214544 3.865441 3.865805 11 C 3.382529 4.029238 2.809515 3.843765 4.868255 12 H 2.629150 3.267807 2.382785 2.969275 3.973822 13 H 4.045640 4.902394 3.383716 4.304664 5.723767 14 C 3.928219 4.260949 3.291269 4.654984 5.180170 15 H 4.891930 5.260749 4.125765 5.621530 6.221250 16 H 3.803299 3.783553 3.352894 4.676406 4.661007 6 7 8 9 10 6 C 0.000000 7 C 1.335234 0.000000 8 H 1.105294 2.114709 0.000000 9 H 2.130025 1.097721 2.465012 0.000000 10 H 2.142955 1.098362 3.115343 1.851845 0.000000 11 C 4.261407 3.928016 5.181403 4.655273 3.289608 12 H 3.784363 3.803391 4.662807 4.677127 3.351358 13 H 5.261131 4.891429 6.222391 5.621338 4.123858 14 C 4.029385 3.382444 4.868932 3.844215 2.808380 15 H 4.902276 4.045272 5.723982 4.304582 3.382666 16 H 3.267986 2.629686 3.974483 2.970689 2.382474 11 12 13 14 15 11 C 0.000000 12 H 1.099986 0.000000 13 H 1.098658 1.851128 0.000000 14 C 1.326143 2.130581 2.131057 0.000000 15 H 2.131058 3.120758 2.514326 1.098659 0.000000 16 H 2.130581 2.510597 3.120757 1.099983 1.851124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3767583 1.8754774 1.4060670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3983853503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000334 0.000001 -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) = 0.753549308205E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298134 0.000002693 0.000010123 2 6 -0.000317478 -0.000000808 0.000031272 3 1 -0.000025355 0.000000599 0.000001729 4 1 -0.000024048 0.000000262 0.000000193 5 1 -0.000027096 -0.000000219 0.000003706 6 6 -0.000318305 -0.000000977 0.000032399 7 6 -0.000297860 -0.000004472 0.000009683 8 1 -0.000027318 0.000000046 0.000004086 9 1 -0.000024133 -0.000000386 0.000000308 10 1 -0.000025147 -0.000000750 0.000001424 11 6 0.000596458 -0.000230471 -0.000037989 12 1 0.000276610 0.000132746 0.000197290 13 1 -0.000181305 0.000133819 -0.000206262 14 6 0.000596686 0.000233908 -0.000038879 15 1 -0.000180717 -0.000135650 -0.000206305 16 1 0.000277143 -0.000130339 0.000197221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596686 RMS 0.000186033 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 = 0.000000396 at pt 19 Maximum DWI gradient std dev = 0.260554848 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 12.47603 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336926 -1.410042 0.511949 2 6 0 -1.228260 -0.697200 -0.285333 3 1 0 -0.074775 -1.050129 1.519627 4 1 0 -0.234020 -2.495492 0.372084 5 1 0 -1.818609 -1.230582 -1.047330 6 6 0 -1.232128 0.690529 -0.285153 7 6 0 -0.344840 1.408695 0.512240 8 1 0 -1.825833 1.220596 -1.046935 9 1 0 -0.247216 2.494624 0.371535 10 1 0 -0.080548 1.050997 1.520187 11 6 0 1.469250 -0.694772 -0.241326 12 1 0 1.342761 -1.235056 -1.191662 13 1 0 2.042695 -1.232815 0.529278 14 6 0 1.465132 0.702167 -0.242614 15 1 0 2.035479 1.245105 0.526808 16 1 0 1.333968 1.240169 -1.193566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392220 0.000000 3 H 1.101669 2.170937 0.000000 4 H 1.099252 2.157444 1.852374 0.000000 5 H 2.158458 1.101657 3.108503 2.475006 0.000000 6 C 2.418503 1.387734 2.761628 3.402780 2.148381 7 C 2.818748 2.418956 2.670877 3.908274 3.401476 8 H 3.401061 2.148272 3.848329 4.284483 2.451189 9 H 3.908219 3.403184 3.730030 4.990133 4.284812 10 H 2.671887 2.762849 2.101134 3.730855 3.849493 11 C 2.083580 2.697870 2.368808 2.553427 3.427353 12 H 2.398804 2.778646 3.065077 2.553476 3.164666 13 H 2.386275 3.413154 2.344749 2.608159 4.170775 14 C 2.877187 3.035525 2.923585 3.672872 3.894360 15 H 3.560664 3.883827 3.272150 4.377971 4.843649 16 H 3.567112 3.338158 3.819875 4.343387 4.008084 6 7 8 9 10 6 C 0.000000 7 C 1.392436 0.000000 8 H 1.101711 2.158645 0.000000 9 H 2.157788 1.099349 2.475324 0.000000 10 H 2.171480 1.101706 3.108841 1.852361 0.000000 11 C 3.036185 2.878083 3.895537 3.673431 2.924468 12 H 3.340612 3.569412 4.011379 4.345357 3.821776 13 H 3.884201 3.560645 4.844500 4.377485 3.271981 14 C 2.697620 2.084463 3.427266 2.553863 2.370291 15 H 3.412344 2.385978 4.169772 2.606934 2.345646 16 H 2.777079 2.399286 3.163262 2.554083 3.066121 11 12 13 14 15 11 C 0.000000 12 H 1.100475 0.000000 13 H 1.100982 1.857834 0.000000 14 C 1.396946 2.160671 2.161840 0.000000 15 H 2.161890 3.095835 2.477932 1.100949 0.000000 16 H 2.160801 2.475242 3.096149 1.100437 1.857910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3906810 3.8931266 2.4707408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2996308720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.006000 0.000000 0.001101 Rot= 0.999887 -0.000037 0.015029 -0.000002 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110501514462 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=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-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 0.014473081 0.003630253 -0.003052485 2 6 -0.001767812 0.004376032 -0.002211885 3 1 -0.001085604 -0.000486142 0.000347467 4 1 0.000165699 0.000140665 -0.000132081 5 1 -0.000498556 -0.000165889 0.000532063 6 6 -0.001670975 -0.004172668 -0.002096246 7 6 0.014355118 -0.003686519 -0.003255924 8 1 -0.000454229 0.000167776 0.000545581 9 1 0.000114055 -0.000212807 -0.000124862 10 1 -0.001083170 0.000447141 0.000257446 11 6 -0.012807452 -0.006739072 0.005134399 12 1 0.000866625 0.000380049 -0.000053400 13 1 0.000677296 0.000467462 -0.000530057 14 6 -0.012882370 0.006694941 0.005238363 15 1 0.000703785 -0.000460086 -0.000533116 16 1 0.000894509 -0.000381136 -0.000065265 ------------------------------------------------------------------- Cartesian Forces: Max 0.014473081 RMS 0.004555264 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 = 0.000010013 at pt 48 Maximum DWI gradient std dev = 0.059453834 at pt 1 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 = 0.24959 NET REACTION COORDINATE UP TO THIS POINT = 0.24959 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320313 -1.405864 0.507993 2 6 0 -1.230162 -0.692284 -0.287758 3 1 0 -0.089116 -1.055598 1.527243 4 1 0 -0.231847 -2.493455 0.370117 5 1 0 -1.825810 -1.233253 -1.039916 6 6 0 -1.234011 0.685709 -0.287562 7 6 0 -0.328259 1.404507 0.508135 8 1 0 -1.832813 1.223393 -1.039593 9 1 0 -0.245430 2.492467 0.369673 10 1 0 -0.094694 1.055908 1.527363 11 6 0 1.454222 -0.702322 -0.235239 12 1 0 1.354538 -1.231402 -1.195474 13 1 0 2.054198 -1.228276 0.524077 14 6 0 1.450051 0.709668 -0.236447 15 1 0 2.047198 1.240623 0.521586 16 1 0 1.346005 1.236557 -1.197406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403653 0.000000 3 H 1.102274 2.174445 0.000000 4 H 1.099859 2.161863 1.851146 0.000000 5 H 2.166181 1.101447 3.104508 2.473261 0.000000 6 C 2.417112 1.377998 2.763414 3.397640 2.144453 7 C 2.810382 2.417314 2.673554 3.901596 3.405422 8 H 3.405242 2.144356 3.850056 4.285480 2.456657 9 H 3.901502 3.397727 3.735394 4.985940 4.285502 10 H 2.674012 2.764078 2.111514 3.735774 3.850707 11 C 2.048496 2.684916 2.369186 2.533266 3.418772 12 H 2.395279 2.792001 3.086784 2.561341 3.184150 13 H 2.381197 3.425403 2.372753 2.617324 4.183368 14 C 2.857246 3.025168 2.931860 3.668337 3.892527 15 H 3.550941 3.890020 3.293602 4.377251 4.853714 16 H 3.559127 3.344326 3.838914 4.342779 4.023080 6 7 8 9 10 6 C 0.000000 7 C 1.403635 0.000000 8 H 1.101462 2.166090 0.000000 9 H 2.161856 1.099859 2.473128 0.000000 10 H 2.174637 1.102225 3.104573 1.851127 0.000000 11 C 3.025882 2.858071 3.893579 3.668980 2.932112 12 H 3.346671 3.561194 4.026105 4.344742 3.840040 13 H 3.890298 3.550761 4.854338 4.376763 3.292691 14 C 2.684655 2.049290 3.418501 2.533852 2.370052 15 H 3.424760 2.381141 4.182351 2.616551 2.373481 16 H 2.790650 2.395879 3.182760 2.562365 3.087493 11 12 13 14 15 11 C 0.000000 12 H 1.100869 0.000000 13 H 1.101436 1.856446 0.000000 14 C 1.411997 2.167166 2.167722 0.000000 15 H 2.167819 3.088524 2.468910 1.101414 0.000000 16 H 2.167193 2.467974 3.088761 1.100854 1.856508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4027103 3.9266818 2.4856632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3880193974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000169 -0.000009 0.000161 Rot= 1.000000 -0.000002 -0.000049 0.000001 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) = 0.106943896781 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=3.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.34D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=6.99D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.99D-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 0.028400387 0.007563403 -0.007037193 2 6 -0.002888533 0.007090056 -0.003943813 3 1 -0.002061079 -0.000807207 0.000745979 4 1 0.000395980 0.000377274 -0.000312923 5 1 -0.001025937 -0.000397429 0.001151368 6 6 -0.002883325 -0.007069280 -0.003965356 7 6 0.028417343 -0.007448877 -0.007118086 8 1 -0.001023994 0.000397385 0.001145339 9 1 0.000385323 -0.000378591 -0.000304820 10 1 -0.002051835 0.000771531 0.000738490 11 6 -0.025946385 -0.012843197 0.010692800 12 1 0.001628144 0.000677024 -0.000355052 13 1 0.001493924 0.000728589 -0.000907624 14 6 -0.025987785 0.012730278 0.010730474 15 1 0.001508926 -0.000725528 -0.000909927 16 1 0.001638845 -0.000665433 -0.000349656 ------------------------------------------------------------------- Cartesian Forces: Max 0.028417343 RMS 0.009026119 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 = 0.000011166 at pt 13 Maximum DWI gradient std dev = 0.012721217 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 0.49911 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303687 -1.401452 0.503683 2 6 0 -1.231782 -0.688228 -0.290042 3 1 0 -0.102860 -1.060702 1.533393 4 1 0 -0.228933 -2.491011 0.367834 5 1 0 -1.833331 -1.236283 -1.031841 6 6 0 -1.235627 0.681660 -0.289859 7 6 0 -0.311619 1.400167 0.503790 8 1 0 -1.840334 1.226404 -1.031549 9 1 0 -0.242559 2.490029 0.367435 10 1 0 -0.108404 1.060818 1.533451 11 6 0 1.438936 -0.709671 -0.228898 12 1 0 1.365398 -1.227042 -1.198679 13 1 0 2.064985 -1.223660 0.518551 14 6 0 1.434743 0.716947 -0.230089 15 1 0 2.058084 1.236040 0.516054 16 1 0 1.356915 1.232286 -1.200592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414230 0.000000 3 H 1.103061 2.176721 0.000000 4 H 1.100537 2.165301 1.849379 0.000000 5 H 2.173689 1.101131 3.099319 2.471340 0.000000 6 C 2.416107 1.369893 2.764639 3.392908 2.141563 7 C 2.801630 2.416250 2.675731 3.894430 3.409492 8 H 3.409376 2.141491 3.850791 4.286497 2.462697 9 H 3.894345 3.392957 3.739875 4.981058 4.286482 10 H 2.676066 2.765189 2.121527 3.740144 3.851333 11 C 2.012950 2.671504 2.367705 2.512180 3.410244 12 H 2.390460 2.803799 3.106070 2.567776 3.203090 13 H 2.375381 3.436449 2.399169 2.625062 4.195323 14 C 2.836930 3.014708 2.938388 3.662830 3.890786 15 H 3.540406 3.895615 3.313560 4.375308 4.863277 16 H 3.549468 3.349452 3.855309 4.340255 4.037323 6 7 8 9 10 6 C 0.000000 7 C 1.414186 0.000000 8 H 1.101145 2.173575 0.000000 9 H 2.165276 1.100528 2.471192 0.000000 10 H 2.176891 1.103021 3.099391 1.849388 0.000000 11 C 3.015427 2.837726 3.891818 3.663484 2.938497 12 H 3.351780 3.551481 4.040303 4.342218 3.856285 13 H 3.895870 3.540188 4.863860 4.374823 3.312473 14 C 2.671271 2.013740 3.409987 2.512806 2.368464 15 H 3.435893 2.375412 4.194381 2.624411 2.399889 16 H 2.802480 2.391047 3.201720 2.568840 3.106694 11 12 13 14 15 11 C 0.000000 12 H 1.101615 0.000000 13 H 1.102181 1.854269 0.000000 14 C 1.426625 2.173032 2.173390 0.000000 15 H 2.173497 3.080081 2.459711 1.102153 0.000000 16 H 2.173043 2.459344 3.080339 1.101593 1.854326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4157198 3.9620598 2.5008462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4922556877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000136 -0.000002 0.000137 Rot= 1.000000 -0.000001 -0.000070 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) = 0.101291509269 A.U. after 13 cycles NFock= 12 Conv=0.19D-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=6.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.94D-05 Max=6.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.74D-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=4.18D-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=9.44D-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 0.039551215 0.010989888 -0.010739152 2 6 -0.003305807 0.008228257 -0.005120408 3 1 -0.002657354 -0.001058021 0.000907666 4 1 0.000646417 0.000546189 -0.000487398 5 1 -0.001515395 -0.000614116 0.001710089 6 6 -0.003301244 -0.008226977 -0.005149966 7 6 0.039588080 -0.010804755 -0.010796948 8 1 -0.001518239 0.000607551 0.001705294 9 1 0.000643538 -0.000543834 -0.000480369 10 1 -0.002653518 0.001025923 0.000899433 11 6 -0.036681286 -0.016879811 0.015367610 12 1 0.002029084 0.000983582 -0.000408323 13 1 0.001921799 0.001030900 -0.001200549 14 6 -0.036725222 0.016706651 0.015399827 15 1 0.001941193 -0.001026358 -0.001201871 16 1 0.002036738 -0.000965068 -0.000404936 ------------------------------------------------------------------- Cartesian Forces: Max 0.039588080 RMS 0.012580119 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 = 0.000013828 at pt 28 Maximum DWI gradient std dev = 0.007647987 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 0.74864 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287008 -1.396755 0.498933 2 6 0 -1.233036 -0.684976 -0.292130 3 1 0 -0.115478 -1.065644 1.538134 4 1 0 -0.225373 -2.488256 0.365215 5 1 0 -1.841185 -1.239559 -1.023091 6 6 0 -1.236878 0.678406 -0.291958 7 6 0 -0.294924 1.395550 0.499021 8 1 0 -1.848207 1.229640 -1.022819 9 1 0 -0.239002 2.487289 0.364845 10 1 0 -0.121011 1.065619 1.538157 11 6 0 1.423336 -0.716542 -0.222320 12 1 0 1.374879 -1.222234 -1.200905 13 1 0 2.074427 -1.218673 0.513111 14 6 0 1.419126 0.723744 -0.223499 15 1 0 2.067621 1.231076 0.510609 16 1 0 1.366427 1.227567 -1.202801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423860 0.000000 3 H 1.104082 2.178006 0.000000 4 H 1.101388 2.167788 1.847063 0.000000 5 H 2.180994 1.100778 3.093248 2.469308 0.000000 6 C 2.415379 1.363387 2.765589 3.388623 2.139704 7 C 2.792316 2.415483 2.677579 3.886733 3.413436 8 H 3.413360 2.139649 3.850865 4.287538 2.469210 9 H 3.886654 3.388655 3.743688 4.975564 4.287511 10 H 2.677839 2.766068 2.131270 3.743890 3.851342 11 C 1.976909 2.657476 2.364110 2.490463 3.401746 12 H 2.383647 2.813492 3.122182 2.572227 3.221022 13 H 2.368182 3.445657 2.422762 2.631121 4.206229 14 C 2.815903 3.003858 2.942833 3.656214 3.888898 15 H 3.528443 3.899997 3.331164 4.371773 4.871862 16 H 3.537910 3.353259 3.868796 4.335878 4.050651 6 7 8 9 10 6 C 0.000000 7 C 1.423805 0.000000 8 H 1.100791 2.180874 0.000000 9 H 2.167765 1.101374 2.469177 0.000000 10 H 2.178168 1.104040 3.093334 1.847087 0.000000 11 C 3.004575 2.816679 3.889913 3.656865 2.942853 12 H 3.355577 3.539884 4.053602 4.337828 3.869679 13 H 3.900229 3.528198 4.872410 4.371280 3.329963 14 C 2.657273 1.977707 3.401516 2.491110 2.364811 15 H 3.445181 2.368291 4.205367 2.630556 2.423497 16 H 2.812189 2.384219 3.219669 2.573289 3.122747 11 12 13 14 15 11 C 0.000000 12 H 1.102588 0.000000 13 H 1.103138 1.851278 0.000000 14 C 1.440293 2.178098 2.178301 0.000000 15 H 2.178418 3.070489 2.449760 1.103108 0.000000 16 H 2.178105 2.449816 3.070782 1.102564 1.851339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4305771 4.0000772 2.5167162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6200276426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000083 -0.000001 0.000139 Rot= 1.000000 0.000000 -0.000088 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) = 0.940848241773E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=7.68D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.29D-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=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.68D-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 0.047485984 0.013883720 -0.014120988 2 6 -0.002954038 0.007908881 -0.005597662 3 1 -0.002865980 -0.001195241 0.000813733 4 1 0.000936110 0.000715094 -0.000667476 5 1 -0.001882771 -0.000792509 0.002195505 6 6 -0.002952211 -0.007912979 -0.005626439 7 6 0.047534846 -0.013650721 -0.014171093 8 1 -0.001888370 0.000781970 0.002191338 9 1 0.000937379 -0.000711083 -0.000661629 10 1 -0.002865611 0.001164960 0.000807805 11 6 -0.044788235 -0.018824631 0.019057038 12 1 0.002070294 0.001245467 -0.000298234 13 1 0.001981519 0.001289981 -0.001356732 14 6 -0.044830097 0.018608515 0.019087696 15 1 0.002003555 -0.001286467 -0.001358294 16 1 0.002077626 -0.001224956 -0.000294568 ------------------------------------------------------------------- Cartesian Forces: Max 0.047534846 RMS 0.015146650 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 = 0.000011778 at pt 45 Maximum DWI gradient std dev = 0.005164159 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 0.99816 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270322 -1.391778 0.493734 2 6 0 -1.233905 -0.682435 -0.294003 3 1 0 -0.126675 -1.070318 1.541436 4 1 0 -0.221083 -2.485187 0.362223 5 1 0 -1.849220 -1.243035 -1.013715 6 6 0 -1.237747 0.675864 -0.293840 7 6 0 -0.278220 1.390656 0.493805 8 1 0 -1.856269 1.233069 -1.013459 9 1 0 -0.234702 2.484239 0.361874 10 1 0 -0.132210 1.070179 1.541438 11 6 0 1.407450 -0.722881 -0.215518 12 1 0 1.382734 -1.217087 -1.202113 13 1 0 2.082254 -1.213386 0.507957 14 6 0 1.403227 0.730006 -0.216688 15 1 0 2.075539 1.225803 0.505450 16 1 0 1.374310 1.222500 -1.203993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432546 0.000000 3 H 1.105284 2.178360 0.000000 4 H 1.102390 2.169414 1.844265 0.000000 5 H 2.188023 1.100396 3.086388 2.467180 0.000000 6 C 2.414814 1.358305 2.766202 3.384711 2.138760 7 C 2.782446 2.414888 2.678972 3.878497 3.417161 8 H 3.417116 2.138717 3.850270 4.288562 2.476114 9 H 3.878423 3.384732 3.746720 4.969445 4.288530 10 H 2.679177 2.766628 2.140504 3.746875 3.850700 11 C 1.940459 2.642830 2.358207 2.468122 3.393166 12 H 2.374659 2.820871 3.134791 2.574384 3.237544 13 H 2.359373 3.452819 2.442931 2.635162 4.215787 14 C 2.794178 2.992563 2.944956 3.648423 3.886715 15 H 3.514958 3.902937 3.345920 4.366513 4.879217 16 H 3.524420 3.355539 3.879091 4.329579 4.062784 6 7 8 9 10 6 C 0.000000 7 C 1.432482 0.000000 8 H 1.100408 2.187903 0.000000 9 H 2.169397 1.102372 2.467073 0.000000 10 H 2.178519 1.105241 3.086488 1.844300 0.000000 11 C 2.993274 2.794936 3.887713 3.649064 2.944913 12 H 3.357848 3.526362 4.065709 4.331509 3.879911 13 H 3.903147 3.514694 4.879735 4.366011 3.344637 14 C 2.642656 1.941269 3.392968 2.468781 2.358874 15 H 3.452414 2.359554 4.215003 2.634670 2.443695 16 H 2.819580 2.375216 3.236210 2.575431 3.135314 11 12 13 14 15 11 C 0.000000 12 H 1.103729 0.000000 13 H 1.104252 1.847615 0.000000 14 C 1.452894 2.182350 2.182420 0.000000 15 H 2.182546 3.059977 2.439199 1.104219 0.000000 16 H 2.182359 2.439602 3.060310 1.103702 1.847681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4475241 4.0409699 2.5333969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7736708711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000031 -0.000001 0.000146 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) = 0.857894106063E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.88D-05 Max=4.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.77D-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 0.052929346 0.016289484 -0.017162438 2 6 -0.002116391 0.006873418 -0.005585857 3 1 -0.002785322 -0.001236226 0.000570928 4 1 0.001243456 0.000871978 -0.000845769 5 1 -0.002131649 -0.000932693 0.002604170 6 6 -0.002120430 -0.006877812 -0.005612762 7 6 0.052989607 -0.016024407 -0.017207831 8 1 -0.002139090 0.000919546 0.002600479 9 1 0.001247476 -0.000866330 -0.000840947 10 1 -0.002787391 0.001208472 0.000566688 11 6 -0.050798698 -0.019308653 0.021927078 12 1 0.001856813 0.001450195 -0.000095771 13 1 0.001779756 0.001489407 -0.001391595 14 6 -0.050835638 0.019061518 0.021958677 15 1 0.001803318 -0.001488070 -0.001393153 16 1 0.001864837 -0.001429826 -0.000091897 ------------------------------------------------------------------- Cartesian Forces: Max 0.052989607 RMS 0.016972861 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 = 0.000008692 at pt 45 Maximum DWI gradient std dev = 0.003852439 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 1.24768 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253677 -1.386553 0.488104 2 6 0 -1.234400 -0.680484 -0.295663 3 1 0 -0.136289 -1.074645 1.543360 4 1 0 -0.216050 -2.481830 0.358855 5 1 0 -1.857293 -1.246663 -1.003778 6 6 0 -1.238244 0.673911 -0.295508 7 6 0 -0.261556 1.385515 0.488163 8 1 0 -1.864372 1.236645 -1.003534 9 1 0 -0.229651 2.480905 0.358522 10 1 0 -0.141834 1.074411 1.543347 11 6 0 1.391330 -0.728688 -0.208521 12 1 0 1.388857 -1.211703 -1.202349 13 1 0 2.088345 -1.207899 0.503243 14 6 0 1.387097 0.735733 -0.209680 15 1 0 2.081716 1.220319 0.500730 16 1 0 1.380462 1.217187 -1.204214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440361 0.000000 3 H 1.106631 2.177893 0.000000 4 H 1.103519 2.170318 1.841082 0.000000 5 H 2.194736 1.099991 3.078857 2.464972 0.000000 6 C 2.414318 1.354400 2.766440 3.381091 2.138567 7 C 2.772078 2.414365 2.679835 3.869773 3.420617 8 H 3.420597 2.138534 3.849026 4.289537 2.483317 9 H 3.869703 3.381103 3.748932 4.962754 4.289504 10 H 2.679998 2.766824 2.149063 3.749051 3.849419 11 C 1.903712 2.627618 2.349977 2.445219 3.384418 12 H 2.363498 2.825907 3.143847 2.574162 3.252406 13 H 2.348875 3.457897 2.459390 2.637041 4.223823 14 C 2.771848 2.980823 2.944711 3.639509 3.884141 15 H 3.500000 3.904346 3.357601 4.359560 4.885216 16 H 3.509104 3.356207 3.886154 4.321431 4.073548 6 7 8 9 10 6 C 0.000000 7 C 1.440291 0.000000 8 H 1.100003 2.194616 0.000000 9 H 2.170310 1.103497 2.464892 0.000000 10 H 2.178051 1.106587 3.078971 1.841127 0.000000 11 C 2.981528 2.772589 3.885122 3.640138 2.944622 12 H 3.358506 3.511016 4.076448 4.323337 3.886924 13 H 3.904537 3.499722 4.885708 4.359051 3.356256 14 C 2.627471 1.904535 3.384252 2.445885 2.350625 15 H 3.457556 2.349122 4.223114 2.636611 2.460186 16 H 2.824627 2.364043 3.251092 2.575188 3.144339 11 12 13 14 15 11 C 0.000000 12 H 1.104991 0.000000 13 H 1.105478 1.843459 0.000000 14 C 1.464428 2.185842 2.185799 0.000000 15 H 2.185932 3.048814 2.428228 1.105442 0.000000 16 H 2.185852 2.428905 3.049188 1.104961 1.843530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4666018 4.0847495 2.5509118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9533706463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000018 -0.000001 0.000157 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) = 0.767290575586E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=9.72D-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=3.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.63D-06 Max=5.40D-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=1.16D-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 0.056607872 0.018239528 -0.019834645 2 6 -0.001060020 0.005664746 -0.005301709 3 1 -0.002523384 -0.001211349 0.000264304 4 1 0.001543698 0.001008080 -0.001014336 5 1 -0.002283176 -0.001039179 0.002945008 6 6 -0.001070263 -0.005667061 -0.005326511 7 6 0.056680601 -0.017953832 -0.019877547 8 1 -0.002291904 0.001024354 0.002941735 9 1 0.001549654 -0.001000879 -0.001010396 10 1 -0.002527101 0.001186681 0.000261243 11 6 -0.055237145 -0.018955877 0.024152704 12 1 0.001497362 0.001600807 0.000139973 13 1 0.001426454 0.001630295 -0.001334792 14 6 -0.055269663 0.018687137 0.024187019 15 1 0.001450566 -0.001631643 -0.001336073 16 1 0.001506449 -0.001581807 0.000144023 ------------------------------------------------------------------- Cartesian Forces: Max 0.056680601 RMS 0.018282281 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 = 0.000006267 at pt 45 Maximum DWI gradient std dev = 0.002896300 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 1.49721 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237114 -1.381121 0.482084 2 6 0 -1.234550 -0.678993 -0.297123 3 1 0 -0.144289 -1.078590 1.544034 4 1 0 -0.210319 -2.478230 0.355129 5 1 0 -1.865293 -1.250399 -0.993340 6 6 0 -1.238398 0.672420 -0.296975 7 6 0 -0.244970 1.380167 0.482131 8 1 0 -1.872403 1.240328 -0.993107 9 1 0 -0.223897 2.477332 0.354808 10 1 0 -0.149848 1.078278 1.544012 11 6 0 1.375033 -0.733995 -0.201359 12 1 0 1.393278 -1.206166 -1.201716 13 1 0 2.092714 -1.202305 0.499064 14 6 0 1.370790 0.740962 -0.202508 15 1 0 2.086167 1.214718 0.496549 16 1 0 1.384916 1.211711 -1.203567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447421 0.000000 3 H 1.108097 2.176743 0.000000 4 H 1.104755 2.170654 1.837620 0.000000 5 H 2.201121 1.099573 3.070772 2.462697 0.000000 6 C 2.413822 1.351418 2.766302 3.377689 2.138961 7 C 2.761299 2.413844 2.680161 3.860642 3.423790 8 H 3.423793 2.138935 3.847187 4.290448 2.490738 9 H 3.860575 3.377695 3.750357 4.955581 4.290415 10 H 2.680289 2.766651 2.156875 3.750446 3.847551 11 C 1.866784 2.611919 2.339547 2.421853 3.375443 12 H 2.350313 2.828725 3.149529 2.571661 3.265527 13 H 2.336741 3.460991 2.472134 2.636790 4.230296 14 C 2.749047 2.968674 2.942217 3.629609 3.881130 15 H 3.483708 3.904256 3.366217 4.351058 4.889847 16 H 3.492159 3.355295 3.890148 4.311609 4.082896 6 7 8 9 10 6 C 0.000000 7 C 1.447346 0.000000 8 H 1.099583 2.201004 0.000000 9 H 2.170655 1.104729 2.462646 0.000000 10 H 2.176901 1.108051 3.070900 1.837673 0.000000 11 C 2.969372 2.749772 3.882095 3.630223 2.942093 12 H 3.357583 3.494040 4.085771 4.313488 3.890879 13 H 3.904431 3.483420 4.890315 4.350543 3.364826 14 C 2.611798 1.867617 3.375310 2.422521 2.340182 15 H 3.460708 2.337045 4.229658 2.636414 2.472965 16 H 2.827458 2.350847 3.264236 2.572666 3.149998 11 12 13 14 15 11 C 0.000000 12 H 1.106342 0.000000 13 H 1.106785 1.838988 0.000000 14 C 1.474964 2.188659 2.188530 0.000000 15 H 2.188668 3.037248 2.417033 1.106747 0.000000 16 H 2.188673 2.417892 3.037664 1.106310 1.839063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4877058 4.1312701 2.5692113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1577411913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000061 -0.000001 0.000171 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) = 0.671282286276E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=9.03D-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=3.29D-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 0.058964676 0.019745452 -0.022099811 2 6 0.000044506 0.004544797 -0.004885858 3 1 -0.002163944 -0.001147738 -0.000052841 4 1 0.001817874 0.001118512 -0.001167896 5 1 -0.002359093 -0.001117449 0.003227848 6 6 0.000029234 -0.004544082 -0.004908548 7 6 0.059052399 -0.019448474 -0.022142671 8 1 -0.002368708 0.001101624 0.003224980 9 1 0.001825247 -0.001109972 -0.001164742 10 1 -0.002168671 0.001126414 -0.000055159 11 6 -0.058415510 -0.018159958 0.025834747 12 1 0.001074533 0.001706688 0.000372471 13 1 0.001002956 0.001720986 -0.001215995 14 6 -0.058447049 0.017877943 0.025873522 15 1 0.001026830 -0.001725080 -0.001216781 16 1 0.001084719 -0.001689663 0.000376734 ------------------------------------------------------------------- Cartesian Forces: Max 0.059052399 RMS 0.019198761 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 = 0.000004954 at pt 33 Maximum DWI gradient std dev = 0.002231163 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 1.74674 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220662 -1.375531 0.475721 2 6 0 -1.234393 -0.677850 -0.298405 3 1 0 -0.150743 -1.082162 1.543617 4 1 0 -0.203959 -2.474438 0.351065 5 1 0 -1.873151 -1.254217 -0.982441 6 6 0 -1.238246 0.671278 -0.298263 7 6 0 -0.228491 1.374659 0.475756 8 1 0 -1.880294 1.244093 -0.982216 9 1 0 -0.217511 2.473569 0.350753 10 1 0 -0.156317 1.081786 1.543587 11 6 0 1.358611 -0.738855 -0.194064 12 1 0 1.396122 -1.200527 -1.200339 13 1 0 2.095464 -1.196668 0.495468 14 6 0 1.354359 0.745742 -0.195202 15 1 0 2.088995 1.209065 0.492951 16 1 0 1.387794 1.206123 -1.202175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453851 0.000000 3 H 1.109664 2.175042 0.000000 4 H 1.106080 2.170560 1.833969 0.000000 5 H 2.207187 1.099143 3.062231 2.460362 0.000000 6 C 2.413287 1.349134 2.765815 3.374448 2.139798 7 C 2.750202 2.413288 2.679989 3.851194 3.426694 8 H 3.426718 2.139779 3.844820 4.291295 2.498320 9 H 3.851130 3.374448 3.751081 4.948025 4.291264 10 H 2.680091 2.766135 2.163955 3.751147 3.845159 11 C 1.829773 2.595819 2.327132 2.398132 3.366218 12 H 2.335336 2.829538 3.152157 2.567092 3.276967 13 H 2.323106 3.462276 2.481365 2.634558 4.235261 14 C 2.725918 2.956164 2.937696 3.618884 3.877681 15 H 3.466258 3.902769 3.371949 4.341193 4.893173 16 H 3.473817 3.352912 3.891364 4.300321 4.090883 6 7 8 9 10 6 C 0.000000 7 C 1.453772 0.000000 8 H 1.099152 2.207076 0.000000 9 H 2.170570 1.106051 2.460339 0.000000 10 H 2.175200 1.109616 3.062372 1.834028 0.000000 11 C 2.956855 2.726626 3.878630 3.619482 2.937545 12 H 3.355188 3.475664 4.093733 4.302171 3.892062 13 H 3.902929 3.465960 4.893621 4.340672 3.370523 14 C 2.595721 1.830611 3.366115 2.398797 2.327758 15 H 3.462046 2.323458 4.234690 2.634229 2.482230 16 H 2.828286 2.335858 3.275702 2.568075 3.152610 11 12 13 14 15 11 C 0.000000 12 H 1.107762 0.000000 13 H 1.108152 1.834354 0.000000 14 C 1.484603 2.190892 2.190712 0.000000 15 H 2.190854 3.025464 2.405743 1.108112 0.000000 16 H 2.190908 2.406665 3.025920 1.107729 1.834433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5106580 4.1803085 2.5882057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3846241857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000097 -0.000001 0.000187 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) = 0.571663373556E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-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 0.060169610 0.020786035 -0.023899948 2 6 0.001101695 0.003599091 -0.004415013 3 1 -0.001764561 -0.001065530 -0.000349953 4 1 0.002053340 0.001199860 -0.001303508 5 1 -0.002376978 -0.001172197 0.003459786 6 6 0.001083177 -0.003595169 -0.004435654 7 6 0.060276117 -0.020486669 -0.023945650 8 1 -0.002387147 0.001155890 0.003457341 9 1 0.002061797 -0.001190304 -0.001301082 10 1 -0.001769770 0.001047561 -0.000351906 11 6 -0.060430342 -0.017108638 0.026995664 12 1 0.000643969 0.001777108 0.000581002 13 1 0.000563688 0.001770457 -0.001058685 14 6 -0.060466384 0.016821809 0.027040868 15 1 0.000586686 -0.001777066 -0.001058826 16 1 0.000655103 -0.001762236 0.000585565 ------------------------------------------------------------------- Cartesian Forces: Max 0.060466384 RMS 0.019758679 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 = 0.000004844 at pt 19 Maximum DWI gradient std dev = 0.001777500 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 1.99628 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204340 -1.369828 0.469060 2 6 0 -1.233964 -0.676966 -0.299531 3 1 0 -0.155780 -1.085403 1.542266 4 1 0 -0.197033 -2.470500 0.346672 5 1 0 -1.880847 -1.258108 -0.971074 6 6 0 -1.237821 0.670395 -0.299394 7 6 0 -0.212138 1.369036 0.469081 8 1 0 -1.888024 1.247931 -0.970857 9 1 0 -0.210556 2.469663 0.346367 10 1 0 -0.161371 1.084974 1.542231 11 6 0 1.342108 -0.743315 -0.186663 12 1 0 1.397560 -1.194801 -1.198341 13 1 0 2.096749 -1.191019 0.492463 14 6 0 1.337845 0.750125 -0.187787 15 1 0 2.090352 1.203392 0.489947 16 1 0 1.389268 1.200442 -1.200161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459765 0.000000 3 H 1.111318 2.172905 0.000000 4 H 1.107479 2.170154 1.830202 0.000000 5 H 2.212949 1.098706 3.053288 2.457963 0.000000 6 C 2.412698 1.347366 2.765023 3.371329 2.140972 7 C 2.738875 2.412678 2.679398 3.841516 3.429362 8 H 3.429404 2.140958 3.841992 4.292093 2.506050 9 H 3.841456 3.371323 3.751223 4.940181 4.292063 10 H 2.679477 2.765316 2.170385 3.751270 3.842309 11 C 1.792761 2.579396 2.312982 2.374145 3.356747 12 H 2.318824 2.828591 3.152104 2.560702 3.286885 13 H 2.308145 3.461957 2.487394 2.630544 4.238834 14 C 2.702588 2.943344 2.931410 3.607481 3.873825 15 H 3.447827 3.900012 3.375065 4.330143 4.895303 16 H 3.454298 3.349199 3.890137 4.287756 4.097634 6 7 8 9 10 6 C 0.000000 7 C 1.459685 0.000000 8 H 1.098714 2.212844 0.000000 9 H 2.170172 1.107448 2.457967 0.000000 10 H 2.173063 1.111268 3.053439 1.830266 0.000000 11 C 2.944030 2.703277 3.874760 3.608062 2.931239 12 H 3.351461 3.456108 4.100457 4.289575 3.890806 13 H 3.900161 3.447519 4.895732 4.329618 3.373613 14 C 2.579316 1.793593 3.356671 2.374801 2.313598 15 H 3.461774 2.308535 4.238325 2.630253 2.488288 16 H 2.827353 2.319331 3.285647 2.561661 3.152543 11 12 13 14 15 11 C 0.000000 12 H 1.109237 0.000000 13 H 1.109564 1.829671 0.000000 14 C 1.493446 2.192606 2.192422 0.000000 15 H 2.192564 3.013570 2.394421 1.109522 0.000000 16 H 2.192623 2.395258 3.014065 1.109203 1.829752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5352655 4.2316266 2.6077920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6317295260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000127 -0.000001 0.000205 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470194982470E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=8.06D-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=3.19D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-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 0.060186783 0.021301590 -0.025150246 2 6 0.002058460 0.002830355 -0.003926261 3 1 -0.001362736 -0.000978465 -0.000609564 4 1 0.002241658 0.001248328 -0.001419671 5 1 -0.002349691 -0.001206348 0.003644312 6 6 0.002038700 -0.002823493 -0.003944918 7 6 0.060316500 -0.021009314 -0.025201937 8 1 -0.002360106 0.001189984 0.003642327 9 1 0.002250973 -0.001238166 -0.001417946 10 1 -0.001367975 0.000963686 -0.000611498 11 6 -0.061204607 -0.015850685 0.027593570 12 1 0.000240999 0.001818429 0.000753674 13 1 0.000144116 0.001785359 -0.000879188 14 6 -0.061251572 0.015568383 0.027647274 15 1 0.000165685 -0.001794048 -0.000878588 16 1 0.000252813 -0.001805598 0.000758659 ------------------------------------------------------------------- Cartesian Forces: Max 0.061251572 RMS 0.019935192 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 = 0.000005366 at pt 19 Maximum DWI gradient std dev = 0.001481920 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 2.24583 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188167 -1.364055 0.462137 2 6 0 -1.233290 -0.676271 -0.300524 3 1 0 -0.159557 -1.088381 1.540122 4 1 0 -0.189577 -2.466457 0.341933 5 1 0 -1.888407 -1.262084 -0.959178 6 6 0 -1.237153 0.669702 -0.300392 7 6 0 -0.195927 1.363340 0.462143 8 1 0 -1.895617 1.251855 -0.958966 9 1 0 -0.203069 2.465653 0.341632 10 1 0 -0.165165 1.087909 1.540080 11 6 0 1.325558 -0.747412 -0.179173 12 1 0 1.397772 -1.188971 -1.195830 13 1 0 2.096727 -1.185355 0.490037 14 6 0 1.321281 0.754148 -0.180282 15 1 0 2.090397 1.197699 0.487525 16 1 0 1.389518 1.194650 -1.197634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465258 0.000000 3 H 1.113044 2.170418 0.000000 4 H 1.108937 2.169529 1.826377 0.000000 5 H 2.218411 1.098263 3.043944 2.455489 0.000000 6 C 2.412051 1.345979 2.763975 3.368307 2.142412 7 C 2.727406 2.412011 2.678488 3.831688 3.431836 8 H 3.431895 2.142403 3.838756 4.292872 2.513949 9 H 3.831632 3.368294 3.750924 4.932128 4.292843 10 H 2.678547 2.764244 2.176296 3.750955 3.839052 11 C 1.755817 2.562712 2.297347 2.349957 3.347069 12 H 2.301024 2.826114 3.149734 2.552716 3.295500 13 H 2.292042 3.460227 2.490563 2.624946 4.241157 14 C 2.679164 2.930255 2.923625 3.595510 3.869622 15 H 3.428569 3.896111 3.375858 4.318046 4.896363 16 H 3.433787 3.344289 3.886794 4.274050 4.103315 6 7 8 9 10 6 C 0.000000 7 C 1.465178 0.000000 8 H 1.098270 2.218317 0.000000 9 H 2.169554 1.108904 2.455521 0.000000 10 H 2.170574 1.112994 3.044105 1.826443 0.000000 11 C 2.930938 2.679828 3.870545 3.596071 2.923438 12 H 3.346536 3.435555 4.106110 4.275834 3.887435 13 H 3.896251 3.428249 4.896776 4.317517 3.374385 14 C 2.562644 1.756629 3.347014 2.350593 2.297947 15 H 3.460084 2.292456 4.240705 2.624686 2.491482 16 H 2.824891 2.301510 3.294290 2.553648 3.150160 11 12 13 14 15 11 C 0.000000 12 H 1.110757 0.000000 13 H 1.111007 1.825021 0.000000 14 C 1.501566 2.193832 2.193699 0.000000 15 H 2.193837 3.001601 2.383064 1.110965 0.000000 16 H 2.193845 2.383635 3.002133 1.110722 1.825103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5613583 4.2850103 2.6278702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8970452222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000152 -0.000001 0.000226 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.368890033210E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=3.05D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.15D-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 0.058838489 0.021195488 -0.025739075 2 6 0.002880300 0.002211474 -0.003434503 3 1 -0.000982746 -0.000895707 -0.000820464 4 1 0.002376046 0.001258684 -0.001515403 5 1 -0.002286014 -0.001220509 0.003780973 6 6 0.002861385 -0.002202230 -0.003451245 7 6 0.058995230 -0.020920760 -0.025799708 8 1 -0.002296349 0.001204462 0.003779500 9 1 0.002386051 -0.001248381 -0.001514373 10 1 -0.000987618 0.000883839 -0.000822697 11 6 -0.060532707 -0.014351241 0.027538272 12 1 -0.000112032 0.001833062 0.000882514 13 1 -0.000231627 0.001768790 -0.000687721 14 6 -0.060596520 0.014083957 0.027602218 15 1 -0.000211997 -0.001778962 -0.000686338 16 1 -0.000099889 -0.001821966 0.000888052 ------------------------------------------------------------------- Cartesian Forces: Max 0.060596520 RMS 0.019658364 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= -0.0004655118 Current lowest Hessian eigenvalue = 0.0020909409 Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006301 at pt 19 Maximum DWI gradient std dev = 0.001316007 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 2.49539 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172161 -1.358257 0.454975 2 6 0 -1.232392 -0.675715 -0.301405 3 1 0 -0.162235 -1.091183 1.537295 4 1 0 -0.181583 -2.462345 0.336790 5 1 0 -1.895907 -1.266180 -0.946612 6 6 0 -1.236260 0.669149 -0.301278 7 6 0 -0.179873 1.357615 0.454963 8 1 0 -1.903151 1.255897 -0.946404 9 1 0 -0.195041 2.461575 0.336491 10 1 0 -0.167857 1.090676 1.537244 11 6 0 1.308993 -0.751161 -0.171605 12 1 0 1.396923 -1.182981 -1.192894 13 1 0 2.095546 -1.179645 0.488182 14 6 0 1.304696 0.757826 -0.172695 15 1 0 2.089277 1.191956 0.485675 16 1 0 1.388709 1.188695 -1.194678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470396 0.000000 3 H 1.114829 2.167641 0.000000 4 H 1.110436 2.168765 1.822545 0.000000 5 H 2.223561 1.097812 3.034144 2.452924 0.000000 6 C 2.411348 1.344870 2.762725 3.365372 2.144082 7 C 2.715883 2.411291 2.677381 3.821788 3.434164 8 H 3.434238 2.144077 3.835144 4.293682 2.522087 9 H 3.821738 3.365353 3.750346 4.923939 4.293653 10 H 2.677424 2.762971 2.181867 3.750366 3.835423 11 C 1.719007 2.545816 2.280453 2.325603 3.337253 12 H 2.282152 2.822299 3.145367 2.543302 3.303075 13 H 2.274972 3.457248 2.491192 2.617929 4.242383 14 C 2.655726 2.916920 2.914581 3.583029 3.865152 15 H 3.408611 3.891166 3.374601 4.304984 4.896485 16 H 3.412423 3.338283 3.881617 4.259261 4.108119 6 7 8 9 10 6 C 0.000000 7 C 1.470319 0.000000 8 H 1.097818 2.223480 0.000000 9 H 2.168796 1.110402 2.452981 0.000000 10 H 2.167794 1.114780 3.034312 1.822611 0.000000 11 C 2.917603 2.656360 3.866066 3.583567 2.914382 12 H 3.340512 3.414140 4.110885 4.261005 3.882231 13 H 3.891300 3.408273 4.896884 4.304449 3.373112 14 C 2.545752 1.719780 3.337211 2.326208 2.281029 15 H 3.457139 2.275395 4.241982 2.617689 2.492129 16 H 2.821090 2.282608 3.301893 2.544203 3.145776 11 12 13 14 15 11 C 0.000000 12 H 1.112309 0.000000 13 H 1.112467 1.820467 0.000000 14 C 1.508994 2.194549 2.194538 0.000000 15 H 2.194667 2.989528 2.371611 1.112424 0.000000 16 H 2.194556 2.371691 2.990096 1.112276 1.820548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5888093 4.3402915 2.6483505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1790516189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000173 -0.000001 0.000251 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270195269159E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=4.32D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.75D-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 0.055858110 0.020340707 -0.025532956 2 6 0.003535889 0.001709511 -0.002942406 3 1 -0.000641304 -0.000823801 -0.000973513 4 1 0.002448986 0.001223789 -0.001589434 5 1 -0.002191399 -0.001212483 0.003864841 6 6 0.003519955 -0.001698704 -0.002957304 7 6 0.056043147 -0.020094741 -0.025604503 8 1 -0.002201283 0.001197110 0.003863940 9 1 0.002459514 -0.001213842 -0.001589102 10 1 -0.000645456 0.000814475 -0.000976315 11 6 -0.058121157 -0.012532006 0.026706374 12 1 -0.000399569 0.001819153 0.000960559 13 1 -0.000544901 0.001719854 -0.000490165 14 6 -0.058205334 0.012291099 0.026781219 15 1 -0.000527690 -0.001730768 -0.000487992 16 1 -0.000387508 -0.001809354 0.000966758 ------------------------------------------------------------------- Cartesian Forces: Max 0.058205334 RMS 0.018830917 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 = 0.000007494 at pt 19 Maximum DWI gradient std dev = 0.001272738 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 2.74495 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156349 -1.352489 0.447579 2 6 0 -1.231275 -0.675262 -0.302192 3 1 0 -0.163962 -1.093932 1.533862 4 1 0 -0.172982 -2.458203 0.331123 5 1 0 -1.903482 -1.270452 -0.933122 6 6 0 -1.235147 0.668700 -0.302069 7 6 0 -0.164002 1.351915 0.447544 8 1 0 -1.910760 1.260117 -0.932916 9 1 0 -0.186402 2.457466 0.330824 10 1 0 -0.169596 1.093396 1.533801 11 6 0 1.292442 -0.754545 -0.163960 12 1 0 1.395149 -1.176741 -1.189600 13 1 0 2.093319 -1.173827 0.486906 14 6 0 1.288116 0.761143 -0.165026 15 1 0 2.087106 1.186101 0.484409 16 1 0 1.386975 1.182488 -1.191361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475215 0.000000 3 H 1.116655 2.164610 0.000000 4 H 1.111954 2.167937 1.818762 0.000000 5 H 2.228349 1.097354 3.023755 2.450244 0.000000 6 C 2.410598 1.343967 2.761331 3.362535 2.145975 7 C 2.704415 2.410523 2.676238 3.811906 3.436399 8 H 3.436486 2.145974 3.831167 4.294598 2.530580 9 H 3.811862 3.362507 3.749698 4.915687 4.294566 10 H 2.676268 2.761554 2.187336 3.749707 3.831429 11 C 1.682412 2.528743 2.262497 2.301092 3.327416 12 H 2.262385 2.817282 3.139256 2.532543 3.309914 13 H 2.257094 3.453139 2.489542 2.609599 4.242668 14 C 2.632339 2.903344 2.904489 3.570037 3.860525 15 H 3.388050 3.885237 3.371529 4.290972 4.895798 16 H 3.390292 3.331230 3.874833 4.243354 4.112264 6 7 8 9 10 6 C 0.000000 7 C 1.475145 0.000000 8 H 1.097359 2.228286 0.000000 9 H 2.167972 1.111922 2.450325 0.000000 10 H 2.164759 1.116609 3.023927 1.818824 0.000000 11 C 2.904032 2.632934 3.861432 3.570547 2.904279 12 H 3.333439 3.391946 4.114997 4.245051 3.875418 13 H 3.885366 3.387687 4.896185 4.290429 3.370027 14 C 2.528672 1.683123 3.327377 2.301648 2.263036 15 H 3.453058 2.257508 4.242313 2.609367 2.490486 16 H 2.816086 2.262796 3.308758 2.533404 3.139643 11 12 13 14 15 11 C 0.000000 12 H 1.113883 0.000000 13 H 1.113925 1.816073 0.000000 14 C 1.515695 2.194676 2.194875 0.000000 15 H 2.194989 2.977269 2.359937 1.113884 0.000000 16 H 2.194672 2.359244 2.977872 1.113852 1.816149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175429 4.3973552 2.6691505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4767841480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000194 -0.000001 0.000283 Rot= 1.000000 0.000000 -0.000209 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177093906269E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=8.44D-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=2.19D-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=4.13D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.55D-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 0.050937291 0.018590206 -0.024385405 2 6 0.003986171 0.001294287 -0.002444864 3 1 -0.000351870 -0.000768455 -0.001059333 4 1 0.002449852 0.001134538 -0.001639388 5 1 -0.002068400 -0.001176493 0.003885212 6 6 0.003975352 -0.001283014 -0.002458016 7 6 0.051146711 -0.018384150 -0.024467754 8 1 -0.002077387 0.001162153 0.003884935 9 1 0.002460672 -0.001125429 -0.001639755 10 1 -0.000355017 0.000761231 -0.001062884 11 6 -0.053626713 -0.010303568 0.024956141 12 1 -0.000607912 0.001770264 0.000980484 13 1 -0.000778410 0.001633400 -0.000290041 14 6 -0.053729922 0.010100452 0.025040410 15 1 -0.000764050 -0.001644173 -0.000287106 16 1 -0.000596370 -0.001761251 0.000987363 ------------------------------------------------------------------- Cartesian Forces: Max 0.053729922 RMS 0.017342182 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 = 0.000008807 at pt 19 Maximum DWI gradient std dev = 0.001372990 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 2.99451 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140782 -1.346831 0.439929 2 6 0 -1.229929 -0.674885 -0.302897 3 1 0 -0.164873 -1.096809 1.529862 4 1 0 -0.163616 -2.454083 0.324703 5 1 0 -1.911367 -1.274993 -0.918267 6 6 0 -1.233803 0.668326 -0.302778 7 6 0 -0.148364 1.346316 0.439866 8 1 0 -1.918678 1.264604 -0.918060 9 1 0 -0.176994 2.453379 0.324402 10 1 0 -0.170517 1.096249 1.529786 11 6 0 1.275947 -0.757497 -0.156225 12 1 0 1.392552 -1.170104 -1.185992 13 1 0 2.090123 -1.167804 0.486265 14 6 0 1.271586 0.764036 -0.157263 15 1 0 2.083960 1.180039 0.483781 16 1 0 1.384421 1.175885 -1.187725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479711 0.000000 3 H 1.118502 2.161336 0.000000 4 H 1.113465 2.167130 1.815104 0.000000 5 H 2.232673 1.096890 3.012528 2.447420 0.000000 6 C 2.409806 1.343216 2.759870 3.359832 2.148118 7 C 2.693158 2.409716 2.675299 3.802174 3.438599 8 H 3.438698 2.148120 3.826804 4.295735 2.539608 9 H 3.802138 3.359793 3.749283 4.907481 4.295700 10 H 2.675315 2.760071 2.193065 3.749284 3.827050 11 C 1.646158 2.511524 2.243655 2.276409 3.317752 12 H 2.241866 2.811140 3.131583 2.520409 3.316408 13 H 2.238556 3.447970 2.485788 2.599991 4.242184 14 C 2.609057 2.889512 2.893536 3.556457 3.855899 15 H 3.366967 3.878333 3.366834 4.275949 4.894441 16 H 3.367432 3.323116 3.866618 4.226171 4.116021 6 7 8 9 10 6 C 0.000000 7 C 1.479651 0.000000 8 H 1.096893 2.232633 0.000000 9 H 2.167167 1.113436 2.447521 0.000000 10 H 2.161477 1.118459 3.012700 1.815158 0.000000 11 C 2.890206 2.609600 3.856801 3.556932 2.893314 12 H 3.325302 3.369007 4.118718 4.227812 3.867169 13 H 3.878459 3.366568 4.894816 4.275393 3.365318 14 C 2.511435 1.646776 3.317704 2.276898 2.244139 15 H 3.447909 2.238939 4.241865 2.599752 2.486728 16 H 2.809955 2.242215 3.315276 2.521218 3.131939 11 12 13 14 15 11 C 0.000000 12 H 1.115465 0.000000 13 H 1.115360 1.811920 0.000000 14 C 1.521539 2.194041 2.194570 0.000000 15 H 2.194660 2.964685 2.347852 1.115323 0.000000 16 H 2.194019 2.346003 2.965322 1.115439 1.811989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6475337 4.4561376 2.6901793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7897604514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000215 -0.000001 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) = 0.931291524034E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-06 Max=2.86D-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 0.043778137 0.015792327 -0.022150362 2 6 0.004173160 0.000939777 -0.001929567 3 1 -0.000128040 -0.000736266 -0.001067309 4 1 0.002361907 0.000980305 -0.001660707 5 1 -0.001916219 -0.001101383 0.003822736 6 6 0.004169461 -0.000929516 -0.001941093 7 6 0.043999682 -0.015635797 -0.022239959 8 1 -0.001923765 0.001088448 0.003823096 9 1 0.002372627 -0.000972441 -0.001661729 10 1 -0.000130005 0.000730633 -0.001071616 11 6 -0.046698552 -0.007601159 0.022144600 12 1 -0.000720953 0.001674376 0.000934400 13 1 -0.000913220 0.001499304 -0.000090685 14 6 -0.046811845 0.007445927 0.022233440 15 1 -0.000902029 -0.001508927 -0.000087048 16 1 -0.000710348 -0.001665607 0.000941804 ------------------------------------------------------------------- Cartesian Forces: Max 0.046811845 RMS 0.015083986 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 = 0.000010088 at pt 19 Maximum DWI gradient std dev = 0.001685165 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 3.24406 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125563 -1.341428 0.431954 2 6 0 -1.228324 -0.674565 -0.303522 3 1 0 -0.165105 -1.100146 1.525287 4 1 0 -0.153181 -2.450086 0.317075 5 1 0 -1.919988 -1.279940 -0.901245 6 6 0 -1.232197 0.668010 -0.303407 7 6 0 -0.133060 1.340963 0.431856 8 1 0 -1.927330 1.269494 -0.901036 9 1 0 -0.166511 2.449414 0.316768 10 1 0 -0.170756 1.099562 1.525191 11 6 0 1.259592 -0.759866 -0.148368 12 1 0 1.389220 -1.162831 -1.182097 13 1 0 2.085983 -1.161428 0.486409 14 6 0 1.255187 0.766355 -0.149372 15 1 0 2.079864 1.173625 0.483944 16 1 0 1.381134 1.168652 -1.183796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483817 0.000000 3 H 1.120339 2.157799 0.000000 4 H 1.114936 2.166460 1.811700 0.000000 5 H 2.236328 1.096426 3.000000 2.444412 0.000000 6 C 2.408990 1.342580 2.758475 3.357349 2.150575 7 C 2.682402 2.408887 2.675002 3.792839 3.440843 8 H 3.440951 2.150581 3.821999 4.297287 2.549445 9 H 3.792813 3.357298 3.749653 4.899518 4.297245 10 H 2.675003 2.758653 2.199715 3.749647 3.822229 11 C 1.610479 2.494208 2.224113 2.251535 3.308630 12 H 2.220726 2.803896 3.122465 2.506700 3.323168 13 H 2.219527 3.441753 2.480005 2.589048 4.241160 14 C 2.585955 2.875385 2.881934 3.542113 3.851542 15 H 3.345460 3.870403 3.360702 4.259767 4.892601 16 H 3.343843 3.313850 3.857128 4.207375 4.119811 6 7 8 9 10 6 C 0.000000 7 C 1.483772 0.000000 8 H 1.096428 2.236317 0.000000 9 H 2.166496 1.114912 2.444532 0.000000 10 H 2.157931 1.120302 3.000168 1.811741 0.000000 11 C 2.876088 2.586430 3.852438 3.542542 2.881695 12 H 3.316007 3.345320 4.122463 4.208944 3.857636 13 H 3.870526 3.345010 4.892961 4.259189 3.359169 14 C 2.494089 1.610972 3.308559 2.251933 2.224522 15 H 3.441703 2.219853 4.240868 2.588782 2.480921 16 H 2.802718 2.220992 3.322056 2.507439 3.122778 11 12 13 14 15 11 C 0.000000 12 H 1.117040 0.000000 13 H 1.116744 1.808147 0.000000 14 C 1.526228 2.192315 2.193351 0.000000 15 H 2.193411 2.951560 2.335062 1.116714 0.000000 16 H 2.192273 2.331498 2.952231 1.117022 1.808205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6787820 4.5165873 2.7112806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1175586166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000243 -0.000001 0.000388 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) = 0.223253946251E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=2.77D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.84D-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=6.24D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.68D-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 0.034175947 0.011819598 -0.018706660 2 6 0.004001472 0.000622245 -0.001372952 3 1 0.000013501 -0.000736696 -0.000985849 4 1 0.002157147 0.000750445 -0.001644636 5 1 -0.001728077 -0.000966330 0.003642721 6 6 0.004006506 -0.000615025 -0.001383078 7 6 0.034385879 -0.011718557 -0.018795063 8 1 -0.001733519 0.000955199 0.003643650 9 1 0.002167065 -0.000744096 -0.001646179 10 1 0.000012656 0.000732084 -0.000990629 11 6 -0.037043946 -0.004445313 0.018154708 12 1 -0.000715374 0.001511096 0.000815134 13 1 -0.000926405 0.001300631 0.000101659 14 6 -0.037148345 0.004344833 0.018238689 15 1 -0.000918480 -0.001308016 0.000105882 16 1 -0.000706027 -0.001502099 0.000822603 ------------------------------------------------------------------- Cartesian Forces: Max 0.037148345 RMS 0.011977132 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 = 0.000011108 at pt 19 Maximum DWI gradient std dev = 0.002413095 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 3.49358 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110943 -1.336621 0.423474 2 6 0 -1.226405 -0.674291 -0.304033 3 1 0 -0.164865 -1.104721 1.520044 4 1 0 -0.141098 -2.446457 0.307210 5 1 0 -1.930256 -1.285493 -0.880422 6 6 0 -1.230273 0.667739 -0.303923 7 6 0 -0.118342 1.336194 0.423333 8 1 0 -1.937625 1.274984 -0.880206 9 1 0 -0.154373 2.445819 0.306892 10 1 0 -0.170517 1.104110 1.519919 11 6 0 1.243605 -0.761325 -0.140317 12 1 0 1.385311 -1.154502 -1.177906 13 1 0 2.080868 -1.154474 0.487725 14 6 0 1.239153 0.767778 -0.141281 15 1 0 2.074788 1.166637 0.485287 16 1 0 1.377277 1.160379 -1.179562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487347 0.000000 3 H 1.122119 2.153925 0.000000 4 H 1.116316 2.166121 1.808808 0.000000 5 H 2.238896 1.095992 2.985217 2.441187 0.000000 6 C 2.408208 1.342036 2.757456 3.355294 2.153472 7 C 2.672825 2.408094 2.676379 3.784501 3.443262 8 H 3.443375 2.153482 3.816657 4.299603 2.560488 9 H 3.784486 3.355230 3.752090 4.892294 4.299554 10 H 2.676362 2.757610 2.208839 3.752074 3.816873 11 C 1.575953 2.476959 2.204202 2.226512 3.300894 12 H 2.199173 2.795589 3.111986 2.490912 3.331462 13 H 2.200305 3.434459 2.472139 2.576614 4.240060 14 C 2.563241 2.860949 2.870108 3.526690 3.848040 15 H 3.323785 3.861336 3.353481 4.242206 4.890652 16 H 3.319568 3.303290 3.846654 4.186313 4.124506 6 7 8 9 10 6 C 0.000000 7 C 1.487321 0.000000 8 H 1.095991 2.238917 0.000000 9 H 2.166154 1.116299 2.441319 0.000000 10 H 2.154043 1.122091 2.985375 1.808833 0.000000 11 C 2.861654 2.563627 3.848924 3.527054 2.869839 12 H 3.305403 3.320919 4.127097 4.187788 3.847102 13 H 3.861453 3.323266 4.890990 4.241593 3.351919 14 C 2.476798 1.576286 3.300786 2.226791 2.204513 15 H 3.434411 2.200547 4.239784 2.576294 2.473008 16 H 2.794415 2.199331 3.330363 2.491556 3.112239 11 12 13 14 15 11 C 0.000000 12 H 1.118598 0.000000 13 H 1.118039 1.805028 0.000000 14 C 1.529110 2.188862 2.190704 0.000000 15 H 2.190727 2.937563 2.321121 1.118016 0.000000 16 H 2.188800 2.314896 2.938270 1.118589 1.805071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7111532 4.5784391 2.7320014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4577750287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000288 -0.000001 0.000490 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) = -0.311194509624E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=1.76D-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=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.67D-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 0.022223224 0.006649168 -0.014023363 2 6 0.003296460 0.000316573 -0.000727205 3 1 0.000050658 -0.000784409 -0.000805857 4 1 0.001785417 0.000440059 -0.001573413 5 1 -0.001480868 -0.000729523 0.003278511 6 6 0.003310781 -0.000315255 -0.000736319 7 6 0.022384852 -0.006602834 -0.014096288 8 1 -0.001483383 0.000720624 0.003279758 9 1 0.001793291 -0.000435314 -0.001575129 10 1 0.000050409 0.000780234 -0.000810385 11 6 -0.024595514 -0.001091663 0.012963653 12 1 -0.000553432 0.001244658 0.000621310 13 1 -0.000789630 0.001009538 0.000271957 14 6 -0.024662156 0.001047127 0.013028373 15 1 -0.000784660 -0.001013720 0.000276499 16 1 -0.000545449 -0.001235264 0.000627899 ------------------------------------------------------------------- Cartesian Forces: Max 0.024662156 RMS 0.008041027 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 = 0.000011351 at pt 19 Maximum DWI gradient std dev = 0.004270742 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 3.74295 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097764 -1.333539 0.413963 2 6 0 -1.224180 -0.674069 -0.304202 3 1 0 -0.164771 -1.113103 1.513825 4 1 0 -0.126321 -2.444040 0.292108 5 1 0 -1.944657 -1.291762 -0.851890 6 6 0 -1.228031 0.667513 -0.304099 7 6 0 -0.105059 1.333131 0.413773 8 1 0 -1.952038 1.281170 -0.851664 9 1 0 -0.139537 2.443439 0.291775 10 1 0 -0.170428 1.112449 1.513664 11 6 0 1.228931 -0.761130 -0.131929 12 1 0 1.381671 -1.144380 -1.173301 13 1 0 2.074756 -1.146698 0.491343 14 6 0 1.224446 0.767568 -0.132851 15 1 0 2.068715 1.158840 0.488950 16 1 0 1.373709 1.150351 -1.174901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489790 0.000000 3 H 1.123734 2.149493 0.000000 4 H 1.117531 2.166490 1.807060 0.000000 5 H 2.239452 1.095717 2.965893 2.437791 0.000000 6 C 2.407764 1.341588 2.757891 3.354250 2.156939 7 C 2.666680 2.407648 2.682860 3.779190 3.446169 8 H 3.446281 2.156954 3.810828 4.303330 2.572942 9 H 3.779185 3.354176 3.760722 4.887497 4.303272 10 H 2.682812 2.758020 2.225559 3.760687 3.811032 11 C 1.544594 2.460693 2.185131 2.201977 3.297207 12 H 2.178054 2.786931 3.100501 2.471958 3.345069 13 H 2.181912 3.426258 2.462129 2.562720 4.240401 14 C 2.542026 2.846655 2.859788 3.509927 3.847215 15 H 3.303212 3.851207 3.346722 4.223467 4.889832 16 H 3.295365 3.291755 3.836586 4.161953 4.132772 6 7 8 9 10 6 C 0.000000 7 C 1.489783 0.000000 8 H 1.095714 2.239501 0.000000 9 H 2.166518 1.117523 2.437926 0.000000 10 H 2.149594 1.123715 2.966038 1.807070 0.000000 11 C 2.847337 2.542291 3.848061 3.510198 2.859454 12 H 3.293785 3.296548 4.135259 4.163289 3.836936 13 H 3.851298 3.302599 4.890121 4.222796 3.345106 14 C 2.460484 1.544747 3.297049 2.202113 2.185322 15 H 3.426203 2.182045 4.240126 2.562314 2.462915 16 H 2.785764 2.178083 3.343978 2.472475 3.100674 11 12 13 14 15 11 C 0.000000 12 H 1.120119 0.000000 13 H 1.119174 1.803167 0.000000 14 C 1.528704 2.182384 2.185648 0.000000 15 H 2.185637 2.922316 2.305547 1.119161 0.000000 16 H 2.182317 2.294745 2.923058 1.120120 1.803193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7431144 4.6394723 2.7502385 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7920226268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000384 0.000000 0.000671 Rot= 1.000000 0.000000 -0.000408 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) = -0.639551693567E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.68D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.55D-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 0.009125987 0.000733328 -0.008455774 2 6 0.001711451 -0.000006852 0.000114968 3 1 -0.000034496 -0.000894939 -0.000541911 4 1 0.001156491 0.000081392 -0.001407052 5 1 -0.001089724 -0.000299099 0.002591363 6 6 0.001732561 -0.000001700 0.000106250 7 6 0.009197832 -0.000728917 -0.008495375 8 1 -0.001088325 0.000292987 0.002592219 9 1 0.001160257 -0.000078250 -0.001408130 10 1 -0.000035550 0.000890839 -0.000544924 11 6 -0.010266049 0.001482074 0.006943394 12 1 -0.000177647 0.000811631 0.000378106 13 1 -0.000478440 0.000585839 0.000383566 14 6 -0.010268034 -0.001479061 0.006973323 15 1 -0.000475490 -0.000586647 0.000387716 16 1 -0.000170825 -0.000802625 0.000382261 ------------------------------------------------------------------- Cartesian Forces: Max 0.010268034 RMS 0.003704016 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 = 0.000009364 at pt 33 Maximum DWI gradient std dev = 0.010654533 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 = 0.24816 NET REACTION COORDINATE UP TO THIS POINT = 3.99112 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089819 -1.336582 0.402345 2 6 0 -1.223080 -0.673934 -0.302431 3 1 0 -0.167117 -1.134635 1.506116 4 1 0 -0.110661 -2.446158 0.263250 5 1 0 -1.968218 -1.295986 -0.811348 6 6 0 -1.226890 0.667352 -0.302345 7 6 0 -0.097057 1.336165 0.402113 8 1 0 -1.975553 1.285260 -0.811127 9 1 0 -0.123863 2.445597 0.262915 10 1 0 -0.172827 1.133896 1.505917 11 6 0 1.220923 -0.758660 -0.123652 12 1 0 1.384484 -1.133576 -1.167718 13 1 0 2.068967 -1.139822 0.500622 14 6 0 1.216471 0.765133 -0.124547 15 1 0 2.062982 1.151965 0.498305 16 1 0 1.376657 1.139718 -1.169261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489998 0.000000 3 H 1.124752 2.144328 0.000000 4 H 1.118455 2.167545 1.807760 0.000000 5 H 2.236757 1.095982 2.939496 2.434784 0.000000 6 C 2.409413 1.341291 2.764201 3.355564 2.159478 7 C 2.672757 2.409317 2.707136 3.784896 3.449921 8 H 3.450010 2.159498 3.807355 4.307621 2.581257 9 H 3.784901 3.355498 3.790182 4.891773 4.307566 10 H 2.707031 2.764308 2.268538 3.790102 3.807554 11 C 1.526012 2.451998 2.173513 2.184138 3.306398 12 H 2.163303 2.785567 3.091416 2.450714 3.375498 13 H 2.169961 3.420456 2.451758 2.552183 4.247884 14 C 2.530062 2.837951 2.860507 3.496292 3.855146 15 H 3.291903 3.843604 3.349264 4.210281 4.894714 16 H 3.279109 3.286239 3.835827 4.137960 4.153185 6 7 8 9 10 6 C 0.000000 7 C 1.489999 0.000000 8 H 1.095977 2.236804 0.000000 9 H 2.167566 1.118451 2.434893 0.000000 10 H 2.144417 1.124738 2.939630 1.807764 0.000000 11 C 2.838526 2.530177 3.855865 3.496448 2.860035 12 H 3.288083 3.280085 4.155452 4.139118 3.836009 13 H 3.843606 3.291182 4.894881 4.209541 3.347544 14 C 2.451772 1.526042 3.306197 2.184166 2.173602 15 H 3.420402 2.170012 4.247605 2.551702 2.452438 16 H 2.784445 2.163249 3.374427 2.451125 3.091523 11 12 13 14 15 11 C 0.000000 12 H 1.121333 0.000000 13 H 1.119902 1.803307 0.000000 14 C 1.523800 2.172908 2.178633 0.000000 15 H 2.178619 2.908554 2.291796 1.119895 0.000000 16 H 2.172876 2.273307 2.909314 1.121339 1.803321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611946 4.6803908 2.7536832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9784414084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000545 0.000000 0.000814 Rot= 1.000000 0.000000 -0.000449 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) = -0.788873294835E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=4.99D-07 Max=3.71D-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 0.001000562 -0.002929650 -0.004423723 2 6 -0.000644615 -0.000273786 0.001191423 3 1 -0.000111350 -0.000978418 -0.000364344 4 1 0.000357078 -0.000063435 -0.001102554 5 1 -0.000408226 0.000295214 0.001503402 6 6 -0.000626730 0.000255422 0.001182398 7 6 0.000997933 0.002923261 -0.004431887 8 1 -0.000403717 -0.000297595 0.001502367 9 1 0.000356303 0.000065013 -0.001102108 10 1 -0.000115002 0.000975194 -0.000364961 11 6 -0.000387530 0.000962728 0.002587706 12 1 0.000307551 0.000265994 0.000223084 13 1 -0.000139583 0.000135618 0.000390349 14 6 -0.000357954 -0.000940214 0.002591646 15 1 -0.000137565 -0.000135560 0.000392886 16 1 0.000312844 -0.000259784 0.000224317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431887 RMS 0.001356562 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 = 0.000002178 at pt 32 Maximum DWI gradient std dev = 0.033466303 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 = 0.23870 NET REACTION COORDINATE UP TO THIS POINT = 4.22982 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088101 -1.345352 0.390139 2 6 0 -1.225641 -0.673806 -0.297126 3 1 0 -0.170125 -1.167628 1.497986 4 1 0 -0.103959 -2.452139 0.225889 5 1 0 -1.989914 -1.293480 -0.779750 6 6 0 -1.229403 0.667176 -0.297069 7 6 0 -0.095360 1.344924 0.389891 8 1 0 -1.997149 1.282619 -0.779584 9 1 0 -0.117226 2.451596 0.225581 10 1 0 -0.175981 1.166802 1.497765 11 6 0 1.222279 -0.757467 -0.117334 12 1 0 1.399357 -1.128638 -1.161026 13 1 0 2.065396 -1.137439 0.514928 14 6 0 1.217890 0.764002 -0.118215 15 1 0 2.059473 1.149569 0.512689 16 1 0 1.391681 1.134969 -1.162538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489062 0.000000 3 H 1.125006 2.140187 0.000000 4 H 1.119020 2.166606 1.809026 0.000000 5 H 2.233433 1.095917 2.918142 2.431178 0.000000 6 C 2.413523 1.340987 2.776832 3.357117 2.157667 7 C 2.690287 2.413463 2.747068 3.800613 3.452328 8 H 3.452383 2.157682 3.811699 4.306223 2.576109 9 H 3.800624 3.357074 3.836742 4.903753 4.306186 10 H 2.746904 2.776916 2.334437 3.836612 3.811878 11 C 1.523231 2.455939 2.171699 2.179133 3.323295 12 H 2.160002 2.800680 3.087901 2.436216 3.414631 13 H 2.167106 3.421302 2.442307 2.553053 4.259821 14 C 2.532472 2.840800 2.875741 3.494175 3.867928 15 H 3.294196 3.843498 3.363230 4.211294 4.902696 16 H 3.279109 3.297117 3.849620 4.126986 4.180799 6 7 8 9 10 6 C 0.000000 7 C 1.489064 0.000000 8 H 1.095913 2.233462 0.000000 9 H 2.166623 1.119016 2.431249 0.000000 10 H 2.140270 1.124994 2.918285 1.809033 0.000000 11 C 2.841243 2.532489 3.868494 3.494274 2.875150 12 H 3.298750 3.279944 4.182811 4.128047 3.849663 13 H 3.843394 3.293422 4.902725 4.210550 3.361438 14 C 2.455730 1.523243 3.323078 2.179152 2.171754 15 H 3.421275 2.167153 4.259561 2.552592 2.442934 16 H 2.799634 2.159956 3.413594 2.436633 3.088008 11 12 13 14 15 11 C 0.000000 12 H 1.121792 0.000000 13 H 1.120258 1.803470 0.000000 14 C 1.521476 2.168518 2.175917 0.000000 15 H 2.175916 2.902982 2.287017 1.120252 0.000000 16 H 2.168516 2.263620 2.903725 1.121797 1.803482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7546080 4.6840954 2.7368041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9139050376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000273 -0.000001 0.000300 Rot= 1.000000 -0.000001 -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) = -0.873864423147E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.50D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.98D-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 0.000288592 -0.002622938 -0.003404439 2 6 -0.001100432 -0.000132901 0.001674585 3 1 -0.000031659 -0.000865960 -0.000360472 4 1 0.000097888 0.000062113 -0.000860078 5 1 -0.000232244 0.000237039 0.000741565 6 6 -0.001089387 0.000118408 0.001665967 7 6 0.000279467 0.002620184 -0.003408083 8 1 -0.000229697 -0.000238137 0.000739452 9 1 0.000097405 -0.000061090 -0.000859540 10 1 -0.000036224 0.000864251 -0.000360250 11 6 0.000675537 0.000077920 0.001646073 12 1 0.000405409 0.000085885 0.000221126 13 1 -0.000112061 0.000046529 0.000344876 14 6 0.000689867 -0.000062213 0.001650442 15 1 -0.000111063 -0.000047347 0.000346578 16 1 0.000408601 -0.000081743 0.000222196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408083 RMS 0.001087705 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 = 0.000000945 at pt 46 Maximum DWI gradient std dev = 0.031766195 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 = 0.24700 NET REACTION COORDINATE UP TO THIS POINT = 4.47682 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087042 -1.354447 0.377567 2 6 0 -1.229423 -0.673613 -0.290350 3 1 0 -0.171313 -1.203145 1.489295 4 1 0 -0.100433 -2.457479 0.186900 5 1 0 -2.007133 -1.289770 -0.756096 6 6 0 -1.233149 0.666940 -0.290327 7 6 0 -0.094340 1.354014 0.377309 8 1 0 -2.014278 1.278800 -0.756007 9 1 0 -0.113760 2.456948 0.186614 10 1 0 -0.177363 1.202265 1.489059 11 6 0 1.224996 -0.757128 -0.111518 12 1 0 1.418173 -1.126085 -1.153388 13 1 0 2.061299 -1.135670 0.531203 14 6 0 1.220649 0.763711 -0.112380 15 1 0 2.055421 1.147766 0.529048 16 1 0 1.410615 1.132596 -1.154870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488181 0.000000 3 H 1.125137 2.137087 0.000000 4 H 1.119470 2.164386 1.809589 0.000000 5 H 2.230723 1.096084 2.901641 2.426580 0.000000 6 C 2.417777 1.340558 2.791374 3.357497 2.155157 7 C 2.708470 2.417737 2.789534 3.816251 3.454414 8 H 3.454449 2.155168 3.820727 4.302517 2.568579 9 H 3.816268 3.357471 3.885431 4.914445 4.302494 10 H 2.789328 2.791424 2.405418 3.885263 3.820866 11 C 1.522313 2.462342 2.170533 2.176467 3.338540 12 H 2.159084 2.821228 3.084830 2.423869 3.452152 13 H 2.164910 3.423053 2.430442 2.557109 4.270014 14 C 2.537064 2.846125 2.893345 3.494409 3.879398 15 H 3.297600 3.844351 3.377455 4.214566 4.908923 16 H 3.282791 3.313545 3.866496 4.119739 4.208073 6 7 8 9 10 6 C 0.000000 7 C 1.488185 0.000000 8 H 1.096081 2.230745 0.000000 9 H 2.164402 1.119466 2.426631 0.000000 10 H 2.137165 1.125127 2.901799 1.809596 0.000000 11 C 2.846475 2.537030 3.879854 3.494486 2.892695 12 H 3.315015 3.283538 4.209881 4.120746 3.866456 13 H 3.844177 3.296814 4.908859 4.213849 3.375653 14 C 2.462145 1.522317 3.338312 2.176487 2.170570 15 H 3.423049 2.164957 4.269776 2.556671 2.431032 16 H 2.820241 2.159048 3.451139 2.424295 3.084946 11 12 13 14 15 11 C 0.000000 12 H 1.122025 0.000000 13 H 1.120618 1.803205 0.000000 14 C 1.520846 2.166574 2.174520 0.000000 15 H 2.174524 2.899496 2.283444 1.120613 0.000000 16 H 2.166586 2.258694 2.900217 1.122029 1.803215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438708 4.6810238 2.7171113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8077717771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= -0.000004 0.000000 -0.000014 Rot= 1.000000 -0.000001 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) = -0.940936601603E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.87D-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 0.000186609 -0.002031855 -0.002666190 2 6 -0.000856959 -0.000071298 0.001511948 3 1 -0.000000256 -0.000713646 -0.000354330 4 1 0.000058041 0.000129561 -0.000676130 5 1 -0.000186565 0.000133997 0.000470343 6 6 -0.000850972 0.000062599 0.001504773 7 6 0.000177056 0.002030854 -0.002668673 8 1 -0.000185277 -0.000134801 0.000468576 9 1 0.000058345 -0.000128772 -0.000675910 10 1 -0.000004541 0.000712840 -0.000354085 11 6 0.000580361 -0.000005012 0.001231431 12 1 0.000337043 0.000058525 0.000214892 13 1 -0.000120059 0.000045407 0.000269889 14 6 0.000587757 0.000013685 0.001236194 15 1 -0.000119698 -0.000046515 0.000271261 16 1 0.000339116 -0.000055568 0.000216012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668673 RMS 0.000860840 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 = 0.000000660 at pt 70 Maximum DWI gradient std dev = 0.031309380 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 4.72631 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086050 -1.363422 0.364916 2 6 0 -1.233209 -0.673402 -0.283204 3 1 0 -0.171953 -1.239943 1.480049 4 1 0 -0.097302 -2.461900 0.147115 5 1 0 -2.022656 -1.286190 -0.734244 6 6 0 -1.236911 0.666697 -0.283213 7 6 0 -0.093395 1.362989 0.364648 8 1 0 -2.029732 1.275124 -0.734231 9 1 0 -0.110673 2.461383 0.146840 10 1 0 -0.178225 1.239029 1.479801 11 6 0 1.227658 -0.756857 -0.105795 12 1 0 1.437393 -1.123928 -1.145318 13 1 0 2.056686 -1.133792 0.547798 14 6 0 1.223340 0.763472 -0.106632 15 1 0 2.050840 1.145842 0.545733 16 1 0 1.429937 1.130605 -1.146765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 H 1.125232 2.134548 0.000000 4 H 1.119918 2.161986 1.809825 0.000000 5 H 2.228130 1.096436 2.886232 2.421999 0.000000 6 C 2.421970 1.340104 2.806868 3.357381 2.152810 7 C 2.726422 2.421937 2.832939 3.831072 3.456553 8 H 3.456580 2.152818 3.831441 4.298418 2.561323 9 H 3.831097 3.357366 3.934592 4.923302 4.298406 10 H 2.832705 2.806880 2.478980 3.934397 3.831534 11 C 1.521617 2.468665 2.169605 2.174087 3.352564 12 H 2.158482 2.842241 3.081560 2.411605 3.488159 13 H 2.162752 3.424316 2.418097 2.562046 4.278772 14 C 2.541759 2.851389 2.911713 3.494497 3.889923 15 H 3.300818 3.844706 3.392009 4.217726 4.913908 16 H 3.286878 3.330544 3.884031 4.112502 4.234556 6 7 8 9 10 6 C 0.000000 7 C 1.487339 0.000000 8 H 1.096432 2.228150 0.000000 9 H 2.162003 1.119915 2.422041 0.000000 10 H 2.134620 1.125224 2.886402 1.809834 0.000000 11 C 2.851681 2.541702 3.890304 3.494571 2.911045 12 H 3.331886 3.287563 4.236201 4.113471 3.883947 13 H 3.844493 3.300047 4.913785 4.217049 3.390242 14 C 2.468477 1.521616 3.352334 2.174106 2.169633 15 H 3.424330 2.162796 4.278561 2.561620 2.418655 16 H 2.841304 2.158451 3.487173 2.412024 3.081686 11 12 13 14 15 11 C 0.000000 12 H 1.122202 0.000000 13 H 1.120961 1.802849 0.000000 14 C 1.520336 2.164941 2.173099 0.000000 15 H 2.173104 2.896175 2.279643 1.120956 0.000000 16 H 2.164959 2.254546 2.896870 1.122205 1.802859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7323204 4.6779224 2.6978896 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7004099636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000067 0.000000 -0.000116 Rot= 1.000000 -0.000001 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) = -0.993488999492E-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=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.41D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.65D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-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 0.000129424 -0.001566021 -0.002021222 2 6 -0.000600822 -0.000071807 0.001202963 3 1 0.000007573 -0.000571703 -0.000346837 4 1 0.000041054 0.000176669 -0.000510214 5 1 -0.000119790 0.000099889 0.000352146 6 6 -0.000597988 0.000066583 0.001197896 7 6 0.000121124 0.001565836 -0.002023128 8 1 -0.000119095 -0.000100338 0.000350914 9 1 0.000041857 -0.000176125 -0.000510217 10 1 0.000003972 0.000571398 -0.000346692 11 6 0.000404291 -0.000030237 0.000939284 12 1 0.000249221 0.000048638 0.000190162 13 1 -0.000109873 0.000039114 0.000194599 14 6 0.000408251 0.000034928 0.000943502 15 1 -0.000109871 -0.000040225 0.000195630 16 1 0.000250673 -0.000046598 0.000191214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023128 RMS 0.000660028 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 = 0.000000620 at pt 47 Maximum DWI gradient std dev = 0.041465160 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 = 0.24958 NET REACTION COORDINATE UP TO THIS POINT = 4.97588 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085089 -1.372354 0.352293 2 6 0 -1.236715 -0.673190 -0.275955 3 1 0 -0.172502 -1.277768 1.470205 4 1 0 -0.094306 -2.465471 0.106895 5 1 0 -2.037140 -1.282696 -0.712799 6 6 0 -1.240401 0.666458 -0.275992 7 6 0 -0.092485 1.371923 0.352014 8 1 0 -2.044162 1.271542 -0.712849 9 1 0 -0.107710 2.464970 0.106618 10 1 0 -0.179008 1.276838 1.469945 11 6 0 1.230064 -0.756614 -0.100079 12 1 0 1.456098 -1.121780 -1.137046 13 1 0 2.051793 -1.131945 0.564108 14 6 0 1.225768 0.763253 -0.100888 15 1 0 2.045966 1.143941 0.562132 16 1 0 1.448734 1.128611 -1.138454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486529 0.000000 3 H 1.125306 2.132401 0.000000 4 H 1.120361 2.159617 1.809797 0.000000 5 H 2.225525 1.096818 2.870958 2.417738 0.000000 6 C 2.426158 1.339653 2.823053 3.356951 2.150534 7 C 2.744287 2.426128 2.877085 3.845216 3.458687 8 H 3.458711 2.150542 3.842892 4.294088 2.554248 9 H 3.845247 3.356943 3.983924 4.930459 4.294083 10 H 2.876836 2.823034 2.554615 3.983712 3.842946 11 C 1.520987 2.474448 2.169005 2.171862 3.365533 12 H 2.157817 2.862508 3.078056 2.399302 3.522583 13 H 2.160769 3.424974 2.406193 2.567699 4.286325 14 C 2.546475 2.856193 2.930744 3.494342 3.899604 15 H 3.304114 3.844522 3.407473 4.220884 4.917903 16 H 3.290861 3.346943 3.901816 4.104789 4.259918 6 7 8 9 10 6 C 0.000000 7 C 1.486534 0.000000 8 H 1.096815 2.225546 0.000000 9 H 2.159635 1.120358 2.417777 0.000000 10 H 2.132467 1.125299 2.871135 1.809806 0.000000 11 C 2.856445 2.546409 3.899932 3.494420 2.930083 12 H 3.348181 3.291499 4.261427 4.105724 3.901710 13 H 3.844289 3.303372 4.917745 4.220254 3.405767 14 C 2.474271 1.520984 3.365308 2.171880 2.169028 15 H 3.425003 2.160810 4.286142 2.567281 2.406719 16 H 2.861620 2.157789 3.521632 2.399704 3.078191 11 12 13 14 15 11 C 0.000000 12 H 1.122381 0.000000 13 H 1.121273 1.802465 0.000000 14 C 1.519873 2.163336 2.171706 0.000000 15 H 2.171711 2.892860 2.275894 1.121269 0.000000 16 H 2.163357 2.250403 2.893529 1.122383 1.802475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198475 4.6759135 2.6794664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5960111442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 -0.000001 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) = -0.103333351094E-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=9.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-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=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081969 -0.001183197 -0.001470272 2 6 -0.000392806 -0.000081147 0.000912795 3 1 0.000011951 -0.000441868 -0.000338457 4 1 0.000027957 0.000210256 -0.000363975 5 1 -0.000060395 0.000081331 0.000267275 6 6 -0.000391671 0.000077947 0.000909667 7 6 0.000075490 0.001183310 -0.001471720 8 1 -0.000059992 -0.000081487 0.000266509 9 1 0.000029057 -0.000209967 -0.000364074 10 1 0.000009146 0.000441846 -0.000338447 11 6 0.000254749 -0.000047759 0.000699144 12 1 0.000172973 0.000040756 0.000161561 13 1 -0.000094595 0.000031415 0.000132209 14 6 0.000256932 0.000050368 0.000702389 15 1 -0.000094766 -0.000032395 0.000132904 16 1 0.000174002 -0.000039407 0.000162493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471720 RMS 0.000490491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000579 at pt 47 Maximum DWI gradient std dev = 0.057115034 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 = 0.24958 NET REACTION COORDINATE UP TO THIS POINT = 5.22546 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084157 -1.381254 0.339697 2 6 0 -1.239913 -0.672981 -0.268633 3 1 0 -0.173012 -1.316460 1.459677 4 1 0 -0.091435 -2.468184 0.066345 5 1 0 -2.050731 -1.279259 -0.691547 6 6 0 -1.243587 0.666226 -0.268694 7 6 0 -0.091606 1.380827 0.339407 8 1 0 -2.057713 1.268023 -0.691647 9 1 0 -0.104862 2.467698 0.066057 10 1 0 -0.179757 1.315525 1.459406 11 6 0 1.232201 -0.756401 -0.094348 12 1 0 1.474198 -1.119587 -1.128612 13 1 0 2.046660 -1.130152 0.580087 14 6 0 1.227923 0.763057 -0.095131 15 1 0 2.040848 1.142092 0.578199 16 1 0 1.466921 1.126562 -1.129981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485761 0.000000 3 H 1.125366 2.130587 0.000000 4 H 1.120799 2.157305 1.809557 0.000000 5 H 2.222899 1.097204 2.855693 2.413874 0.000000 6 C 2.430348 1.339212 2.839796 3.356223 2.148301 7 C 2.762090 2.430318 2.921813 3.858684 3.460794 8 H 3.460818 2.148309 3.854847 4.289527 2.547291 9 H 3.858722 3.356220 4.033196 4.935899 4.289528 10 H 2.921558 2.839755 2.631994 4.032973 3.854873 11 C 1.520406 2.479653 2.168705 2.169800 3.377524 12 H 2.157052 2.881912 3.074296 2.387015 3.555510 13 H 2.158986 3.425039 2.394855 2.574045 4.292773 14 C 2.551215 2.860510 2.950328 3.493951 3.908495 15 H 3.307537 3.843827 3.423837 4.224064 4.920997 16 H 3.294683 3.362621 3.919702 4.096567 4.284166 6 7 8 9 10 6 C 0.000000 7 C 1.485766 0.000000 8 H 1.097201 2.222920 0.000000 9 H 2.157325 1.120796 2.413910 0.000000 10 H 2.130646 1.125359 2.855872 1.809567 0.000000 11 C 2.860733 2.551147 3.908784 3.494035 2.949688 12 H 3.363769 3.295283 4.285559 4.097472 3.919588 13 H 3.843583 3.306830 4.920816 4.223482 3.422203 14 C 2.479488 1.520401 3.377310 2.169815 2.168725 15 H 3.425082 2.159022 4.292618 2.573634 2.395348 16 H 2.881072 2.157025 3.554602 2.387395 3.074440 11 12 13 14 15 11 C 0.000000 12 H 1.122572 0.000000 13 H 1.121560 1.802075 0.000000 14 C 1.519464 2.161731 2.170366 0.000000 15 H 2.170370 2.889547 2.272253 1.121556 0.000000 16 H 2.161754 2.246161 2.890188 1.122573 1.802085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064877 4.6750981 2.6618388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4949996472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 -0.000001 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) = -0.106233545249E-01 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=1.50D-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=2.50D-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=4.73D-07 Max=3.70D-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=3.21D-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 0.000043223 -0.000855873 -0.001005669 2 6 -0.000235611 -0.000090531 0.000660749 3 1 0.000015783 -0.000322740 -0.000330091 4 1 0.000017221 0.000235417 -0.000235710 5 1 -0.000013661 0.000066884 0.000197720 6 6 -0.000235344 0.000088637 0.000659022 7 6 0.000038578 0.000856008 -0.001006646 8 1 -0.000013399 -0.000066821 0.000197285 9 1 0.000018511 -0.000235344 -0.000235807 10 1 0.000013745 0.000322850 -0.000330198 11 6 0.000143274 -0.000060901 0.000495658 12 1 0.000111351 0.000033538 0.000135652 13 1 -0.000079943 0.000024900 0.000081698 14 6 0.000144405 0.000062397 0.000497821 15 1 -0.000080177 -0.000025706 0.000082082 16 1 0.000112043 -0.000032715 0.000136433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006646 RMS 0.000349467 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 = 0.000000537 at pt 47 Maximum DWI gradient std dev = 0.081880690 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 = 0.24958 NET REACTION COORDINATE UP TO THIS POINT = 5.47504 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083251 -1.390053 0.327096 2 6 0 -1.242856 -0.672775 -0.261238 3 1 0 -0.173462 -1.355727 1.448368 4 1 0 -0.088693 -2.469964 0.025578 5 1 0 -2.063567 -1.275893 -0.670360 6 6 0 -1.246522 0.666002 -0.261317 7 6 0 -0.090751 1.389630 0.326795 8 1 0 -2.070516 1.264582 -0.670497 9 1 0 -0.102137 2.469492 0.025275 10 1 0 -0.180446 1.354793 1.448087 11 6 0 1.234114 -0.756215 -0.088595 12 1 0 1.491830 -1.117375 -1.119984 13 1 0 2.041276 -1.128408 0.595842 14 6 0 1.229851 0.762884 -0.089354 15 1 0 2.035477 1.140291 0.594032 16 1 0 1.484631 1.124485 -1.121319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485028 0.000000 3 H 1.125419 2.129032 0.000000 4 H 1.121228 2.155050 1.809155 0.000000 5 H 2.220271 1.097588 2.840401 2.410449 0.000000 6 C 2.434500 1.338782 2.856898 3.355169 2.146121 7 C 2.779694 2.434470 2.966775 3.871332 3.462851 8 H 3.462874 2.146128 3.867095 4.284738 2.540484 9 H 3.871374 3.355171 4.081983 4.939475 4.284743 10 H 2.966521 2.856841 2.710529 4.081755 3.867102 11 C 1.519868 2.484380 2.168627 2.167900 3.388690 12 H 2.156217 2.900624 3.070251 2.374840 3.587219 13 H 2.157382 3.424574 2.384017 2.581036 4.298227 14 C 2.555935 2.864427 2.970251 3.493291 3.916732 15 H 3.311027 3.842676 3.440844 4.227196 4.923291 16 H 3.298342 3.377731 3.937514 4.087883 4.307539 6 7 8 9 10 6 C 0.000000 7 C 1.485032 0.000000 8 H 1.097585 2.220292 0.000000 9 H 2.155070 1.121225 2.410482 0.000000 10 H 2.129087 1.125413 2.840581 1.809165 0.000000 11 C 2.864627 2.555870 3.916990 3.493382 2.969634 12 H 3.378804 3.298910 4.308836 4.088761 3.937399 13 H 3.842426 3.310354 4.923093 4.226659 3.439281 14 C 2.484226 1.519862 3.388488 2.167912 2.168644 15 H 3.424629 2.157413 4.298100 2.580631 2.384478 16 H 2.899829 2.156192 3.586355 2.375196 3.070402 11 12 13 14 15 11 C 0.000000 12 H 1.122772 0.000000 13 H 1.121825 1.801685 0.000000 14 C 1.519106 2.160140 2.169075 0.000000 15 H 2.169078 2.886253 2.268707 1.121822 0.000000 16 H 2.160164 2.241872 2.886870 1.122773 1.801696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925892 4.6752126 2.6449689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3975769651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 -0.000001 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) = -0.108210744532E-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=1.00D-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=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-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 0.000012005 -0.000574828 -0.000614960 2 6 -0.000120080 -0.000098880 0.000442849 3 1 0.000019044 -0.000214021 -0.000319927 4 1 0.000008461 0.000252648 -0.000123835 5 1 0.000022676 0.000055071 0.000139988 6 6 -0.000120266 0.000097907 0.000442016 7 6 0.000008989 0.000574853 -0.000615474 8 1 0.000022868 -0.000054834 0.000139761 9 1 0.000009868 -0.000252703 -0.000123874 10 1 0.000017700 0.000214160 -0.000320081 11 6 0.000064258 -0.000070665 0.000322077 12 1 0.000061846 0.000027104 0.000113536 13 1 -0.000067030 0.000019744 0.000040240 14 6 0.000064659 0.000071492 0.000323194 15 1 -0.000067251 -0.000020362 0.000040362 16 1 0.000062254 -0.000026685 0.000114127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615474 RMS 0.000234275 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 = 0.000000538 at pt 37 Maximum DWI gradient std dev = 0.124445772 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 = 0.24959 NET REACTION COORDINATE UP TO THIS POINT = 5.72463 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082363 -1.398662 0.314444 2 6 0 -1.245617 -0.672575 -0.253765 3 1 0 -0.173833 -1.395242 1.436189 4 1 0 -0.086085 -2.470733 -0.015302 5 1 0 -2.075791 -1.272632 -0.649085 6 6 0 -1.249277 0.665784 -0.253856 7 6 0 -0.089913 1.398243 0.314136 8 1 0 -2.082713 1.261251 -0.649247 9 1 0 -0.099539 2.470273 -0.015613 10 1 0 -0.181049 1.394306 1.435901 11 6 0 1.235867 -0.756051 -0.082809 12 1 0 1.509181 -1.115185 -1.111107 13 1 0 2.035612 -1.126698 0.611510 14 6 0 1.231616 0.762732 -0.083551 15 1 0 2.029830 1.138534 0.609752 16 1 0 1.502039 1.122416 -1.112422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484326 0.000000 3 H 1.125474 2.127655 0.000000 4 H 1.121642 2.152847 1.808647 0.000000 5 H 2.217662 1.097969 2.825039 2.407500 0.000000 6 C 2.438563 1.338364 2.874137 3.353753 2.144012 7 C 2.796915 2.438534 3.011579 3.882978 3.464834 8 H 3.464857 2.144019 3.879410 4.279732 2.533892 9 H 3.883026 3.353759 4.129825 4.941024 4.279742 10 H 3.011324 2.874069 2.789557 4.129592 3.879403 11 C 1.519371 2.488766 2.168680 2.166160 3.399206 12 H 2.155358 2.918879 3.065891 2.362874 3.618050 13 H 2.155929 3.423652 2.373575 2.588613 4.302793 14 C 2.560579 2.868059 2.990276 3.492319 3.924471 15 H 3.314503 3.841136 3.458200 4.230200 4.924887 16 H 3.301835 3.392477 3.955069 4.078791 4.330336 6 7 8 9 10 6 C 0.000000 7 C 1.484330 0.000000 8 H 1.097966 2.217684 0.000000 9 H 2.152867 1.121639 2.407531 0.000000 10 H 2.127706 1.125468 2.825220 1.808657 0.000000 11 C 2.868242 2.560516 3.924708 3.492419 2.989676 12 H 3.393497 3.302384 4.331566 4.079657 3.954955 13 H 3.840878 3.313852 4.924673 4.229699 3.456684 14 C 2.488621 1.519365 3.399015 2.166168 2.168696 15 H 3.423719 2.155956 4.302690 2.588208 2.374011 16 H 2.918115 2.155334 3.617216 2.363210 3.066050 11 12 13 14 15 11 C 0.000000 12 H 1.122976 0.000000 13 H 1.122074 1.801297 0.000000 14 C 1.518789 2.158584 2.167825 0.000000 15 H 2.167826 2.882999 2.265240 1.122071 0.000000 16 H 2.158609 2.237613 2.883602 1.122977 1.801307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785873 4.6758894 2.6288144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038927124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 -0.000001 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) = -0.109400693713E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-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=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.64D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.32D-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 -0.000013399 -0.000337686 -0.000283704 2 6 -0.000033874 -0.000106292 0.000253176 3 1 0.000021601 -0.000116399 -0.000306786 4 1 0.000001371 0.000262497 -0.000026593 5 1 0.000051756 0.000045719 0.000091298 6 6 -0.000034335 0.000105987 0.000252921 7 6 -0.000015072 0.000337519 -0.000283813 8 1 0.000051913 -0.000045341 0.000091201 9 1 0.000002835 -0.000262523 -0.000026579 10 1 0.000020860 0.000116510 -0.000306838 11 6 0.000007843 -0.000078035 0.000172628 12 1 0.000021193 0.000021636 0.000094822 13 1 -0.000055827 0.000015743 0.000005208 14 6 0.000007690 0.000078344 0.000172770 15 1 -0.000055935 -0.000016163 0.000005158 16 1 0.000021380 -0.000021516 0.000095131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337686 RMS 0.000145968 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.210006427 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 = 0.24960 NET REACTION COORDINATE UP TO THIS POINT = 5.97422 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081491 -1.407013 0.301699 2 6 0 -1.248253 -0.672375 -0.246213 3 1 0 -0.174120 -1.434758 1.423074 4 1 0 -0.083612 -2.470430 -0.056237 5 1 0 -2.087504 -1.269493 -0.627609 6 6 0 -1.251910 0.665576 -0.246301 7 6 0 -0.089085 1.406592 0.301402 8 1 0 -2.094404 1.258061 -0.627767 9 1 0 -0.097072 2.469986 -0.056505 10 1 0 -0.181535 1.433776 1.422798 11 6 0 1.237513 -0.755905 -0.076964 12 1 0 1.526433 -1.113069 -1.101898 13 1 0 2.029625 -1.124996 0.627242 14 6 0 1.233261 0.762597 -0.077735 15 1 0 2.023893 1.136836 0.625411 16 1 0 1.519249 1.120368 -1.103279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483655 0.000000 3 H 1.125537 2.126384 0.000000 4 H 1.122042 2.150693 1.808085 0.000000 5 H 2.215088 1.098342 2.809564 2.405057 0.000000 6 C 2.442501 1.337956 2.891340 3.351951 2.141986 7 C 2.813615 2.442469 3.055920 3.893486 3.466723 8 H 3.466748 2.141994 3.891621 4.274526 2.527563 9 H 3.893543 3.351961 4.176376 4.940434 4.274539 10 H 3.055643 2.891256 2.868544 4.176118 3.891600 11 C 1.518914 2.492921 2.168793 2.164578 3.409211 12 H 2.154509 2.936885 3.061185 2.351187 3.648282 13 H 2.154605 3.422320 2.363428 2.596749 4.306540 14 C 2.565103 2.871488 3.010236 3.491000 3.931824 15 H 3.317921 3.839260 3.475719 4.233035 4.925857 16 H 3.305146 3.406987 3.972232 4.069311 4.352742 6 7 8 9 10 6 C 0.000000 7 C 1.483659 0.000000 8 H 1.098339 2.215111 0.000000 9 H 2.150714 1.122038 2.405086 0.000000 10 H 2.126435 1.125529 2.809761 1.808094 0.000000 11 C 2.871674 2.565037 3.932062 3.491119 3.009599 12 H 3.408052 3.305728 4.354023 4.070246 3.972111 13 H 3.838971 3.317234 4.925609 4.232523 3.474112 14 C 2.492771 1.518905 3.409014 2.164582 2.168808 15 H 3.422405 2.154629 4.306451 2.596304 2.363877 16 H 2.936081 2.154482 3.647404 2.351532 3.061366 11 12 13 14 15 11 C 0.000000 12 H 1.123180 0.000000 13 H 1.122309 1.800909 0.000000 14 C 1.518508 2.157078 2.166609 0.000000 15 H 2.166608 2.879781 2.261840 1.122305 0.000000 16 H 2.157104 2.233449 2.880425 1.123179 1.800919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768473 4.6648113 2.6133451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140595524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_IRC.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) = -0.109916419004E-01 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=1.51D-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=1.86D-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=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.24D-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 -0.000034264 -0.000141732 0.000000928 2 6 0.000032667 -0.000112885 0.000086679 3 1 0.000023490 -0.000030160 -0.000291075 4 1 -0.000004296 0.000266463 0.000058112 5 1 0.000075502 0.000038431 0.000049259 6 6 0.000031948 0.000113039 0.000086711 7 6 -0.000035151 0.000141155 0.000001036 8 1 0.000075690 -0.000037995 0.000049284 9 1 -0.000002860 -0.000265852 0.000058002 10 1 0.000023210 0.000030222 -0.000290369 11 6 -0.000033690 -0.000083961 0.000042682 12 1 -0.000013158 0.000017205 0.000078975 13 1 -0.000046137 0.000012709 -0.000025320 14 6 -0.000034328 0.000083293 0.000041864 15 1 -0.000045628 -0.000012778 -0.000025138 16 1 -0.000012994 -0.000017154 0.000078371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291075 RMS 0.000098284 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 = 0.000000433 at pt 152 Maximum DWI gradient std dev = 0.446767158 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 = 0.24964 NET REACTION COORDINATE UP TO THIS POINT = 6.22386 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000847 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 -6.22386 2 -0.12260 -5.97422 3 -0.12248 -5.72463 4 -0.12228 -5.47504 5 -0.12199 -5.22546 6 -0.12159 -4.97588 7 -0.12107 -4.72631 8 -0.12039 -4.47682 9 -0.11953 -4.22982 10 -0.11805 -3.99112 11 -0.11477 -3.74295 12 -0.10942 -3.49358 13 -0.10234 -3.24406 14 -0.09395 -2.99451 15 -0.08464 -2.74495 16 -0.07477 -2.49539 17 -0.06464 -2.24583 18 -0.05449 -1.99628 19 -0.04453 -1.74674 20 -0.03493 -1.49721 21 -0.02587 -1.24768 22 -0.01757 -0.99816 23 -0.01037 -0.74864 24 -0.00471 -0.49911 25 -0.00116 -0.24959 26 0.00000 0.00000 27 -0.00096 0.24950 28 -0.00329 0.49895 29 -0.00628 0.74840 30 -0.00943 0.99784 31 -0.01248 1.24730 32 -0.01528 1.49679 33 -0.01778 1.74630 34 -0.01997 1.99584 35 -0.02187 2.24539 36 -0.02349 2.49494 37 -0.02485 2.74450 38 -0.02600 2.99404 39 -0.02697 3.24355 40 -0.02778 3.49304 41 -0.02846 3.74251 42 -0.02904 3.99197 43 -0.02955 4.24142 44 -0.02999 4.49089 45 -0.03039 4.74038 46 -0.03075 4.98988 47 -0.03108 5.23940 48 -0.03139 5.48894 49 -0.03168 5.73848 50 -0.03195 5.98802 51 -0.03221 6.23758 52 -0.03245 6.48713 53 -0.03269 6.73668 54 -0.03291 6.98623 55 -0.03313 7.23578 56 -0.03333 7.48533 57 -0.03353 7.73488 58 -0.03372 7.98442 59 -0.03391 8.23395 60 -0.03409 8.48349 61 -0.03427 8.73303 62 -0.03445 8.98258 63 -0.03462 9.23213 64 -0.03478 9.48168 65 -0.03495 9.73123 66 -0.03510 9.98076 67 -0.03525 10.23027 68 -0.03539 10.47977 69 -0.03553 10.72928 70 -0.03565 10.97880 71 -0.03578 11.22833 72 -0.03589 11.47787 73 -0.03600 11.72741 74 -0.03611 11.97696 75 -0.03621 12.22650 76 -0.03630 12.47603 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081491 -1.407013 0.301699 2 6 0 -1.248253 -0.672375 -0.246213 3 1 0 -0.174120 -1.434758 1.423074 4 1 0 -0.083612 -2.470430 -0.056237 5 1 0 -2.087504 -1.269493 -0.627609 6 6 0 -1.251910 0.665576 -0.246301 7 6 0 -0.089085 1.406592 0.301402 8 1 0 -2.094404 1.258061 -0.627767 9 1 0 -0.097072 2.469986 -0.056505 10 1 0 -0.181535 1.433776 1.422798 11 6 0 1.237513 -0.755905 -0.076964 12 1 0 1.526433 -1.113069 -1.101898 13 1 0 2.029625 -1.124996 0.627242 14 6 0 1.233261 0.762597 -0.077735 15 1 0 2.023893 1.136836 0.625411 16 1 0 1.519249 1.120368 -1.103279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483655 0.000000 3 H 1.125537 2.126384 0.000000 4 H 1.122042 2.150693 1.808085 0.000000 5 H 2.215088 1.098342 2.809564 2.405057 0.000000 6 C 2.442501 1.337956 2.891340 3.351951 2.141986 7 C 2.813615 2.442469 3.055920 3.893486 3.466723 8 H 3.466748 2.141994 3.891621 4.274526 2.527563 9 H 3.893543 3.351961 4.176376 4.940434 4.274539 10 H 3.055643 2.891256 2.868544 4.176118 3.891600 11 C 1.518914 2.492921 2.168793 2.164578 3.409211 12 H 2.154509 2.936885 3.061185 2.351187 3.648282 13 H 2.154605 3.422320 2.363428 2.596749 4.306540 14 C 2.565103 2.871488 3.010236 3.491000 3.931824 15 H 3.317921 3.839260 3.475719 4.233035 4.925857 16 H 3.305146 3.406987 3.972232 4.069311 4.352742 6 7 8 9 10 6 C 0.000000 7 C 1.483659 0.000000 8 H 1.098339 2.215111 0.000000 9 H 2.150714 1.122038 2.405086 0.000000 10 H 2.126435 1.125529 2.809761 1.808094 0.000000 11 C 2.871674 2.565037 3.932062 3.491119 3.009599 12 H 3.408052 3.305728 4.354023 4.070246 3.972111 13 H 3.838971 3.317234 4.925609 4.232523 3.474112 14 C 2.492771 1.518905 3.409014 2.164582 2.168808 15 H 3.422405 2.154629 4.306451 2.596304 2.363877 16 H 2.936081 2.154482 3.647404 2.351532 3.061366 11 12 13 14 15 11 C 0.000000 12 H 1.123180 0.000000 13 H 1.122309 1.800909 0.000000 14 C 1.518508 2.157078 2.166609 0.000000 15 H 2.166608 2.879781 2.261840 1.122305 0.000000 16 H 2.157104 2.233449 2.880425 1.123179 1.800919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768473 4.6648113 2.6133451 ********************************************************************** 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 -- -0.50071 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167288 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.913166 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.917462 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875939 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167295 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129437 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875936 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913161 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149957 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922201 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924559 0.000000 0.000000 0.000000 14 C 0.000000 4.149959 0.000000 0.000000 15 H 0.000000 0.000000 0.924551 0.000000 16 H 0.000000 0.000000 0.000000 0.922197 Mulliken charges: 1 1 C -0.129434 2 C -0.167288 3 H 0.086834 4 H 0.082538 5 H 0.124061 6 C -0.167295 7 C -0.129437 8 H 0.124064 9 H 0.082540 10 H 0.086839 11 C -0.149957 12 H 0.077799 13 H 0.075441 14 C -0.149959 15 H 0.075449 16 H 0.077803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039939 2 C -0.043227 6 C -0.043230 7 C 0.039943 11 C 0.003283 14 C 0.003293 APT charges: 1 1 C -0.129434 2 C -0.167288 3 H 0.086834 4 H 0.082538 5 H 0.124061 6 C -0.167295 7 C -0.129437 8 H 0.124064 9 H 0.082540 10 H 0.086839 11 C -0.149957 12 H 0.077799 13 H 0.075441 14 C -0.149959 15 H 0.075449 16 H 0.077803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039939 2 C -0.043227 6 C -0.043230 7 C 0.039943 11 C 0.003283 14 C 0.003293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2040 Y= 0.0005 Z= 0.1330 Tot= 0.2436 N-N= 1.452140595524D+02 E-N=-2.460018344838D+02 KE=-2.164044777357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 -0.045 43.766 2.905 0.007 24.596 This type of calculation cannot be archived. CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:13:53 2013.