Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4612. 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 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---- iICR ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45689 0.68917 -0.25217 C 0.38088 1.41467 0.51236 C 0.38619 -1.4137 0.51235 C -1.45473 -0.69381 -0.25218 H -2.00302 1.23811 0.52946 H -1.30261 1.23943 -1.19166 H -1.99839 -1.24447 0.52988 H -1.29851 -1.2437 -1.1915 H 0.2764 -2.49779 0.37021 H 0.26767 2.49846 0.37053 C 1.25391 0.70089 -0.28648 H 1.84106 1.2261 -1.05684 C 1.25634 -0.69663 -0.28677 H 1.84475 -1.21945 -1.0578 H 0.08722 1.04701 1.50751 H 0.0912 -1.04718 1.5075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456887 0.689172 -0.252169 2 6 0 0.380884 1.414666 0.512364 3 6 0 0.386193 -1.413698 0.512352 4 6 0 -1.454727 -0.693813 -0.252183 5 1 0 -2.003016 1.238107 0.529462 6 1 0 -1.302613 1.239430 -1.191659 7 1 0 -1.998385 -1.244472 0.529877 8 1 0 -1.298509 -1.243704 -1.191496 9 1 0 0.276400 -2.497789 0.370208 10 1 0 0.267674 2.498463 0.370526 11 6 0 1.253907 0.700886 -0.286477 12 1 0 1.841056 1.226101 -1.056842 13 6 0 1.256335 -0.696632 -0.286769 14 1 0 1.844749 -1.219451 -1.057796 15 1 0 0.087219 1.047013 1.507505 16 1 0 0.091203 -1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119371 0.000000 5 H 1.100242 2.390490 3.569409 2.154972 0.000000 6 H 1.099648 2.401784 3.576983 2.154804 1.858177 7 H 2.154947 3.568227 2.390639 1.100185 2.482583 8 H 2.154862 3.576371 2.402128 1.099588 3.101195 9 H 3.680809 3.916431 1.098869 2.576529 4.379271 10 H 2.575926 1.098886 3.916525 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046811 3.400281 12 H 3.436891 2.151759 3.398166 3.898170 4.158533 13 C 3.046838 2.421282 1.382000 2.711284 3.877218 14 H 3.897778 3.398069 2.151856 3.436837 4.833661 15 H 2.368283 1.100779 2.671107 2.916260 2.315635 16 H 2.916837 2.671123 1.100763 2.368809 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101218 0.000000 8 H 2.483137 1.858212 0.000000 9 H 4.347357 2.602104 2.547938 0.000000 10 H 2.547820 4.378353 4.347028 4.996260 0.000000 11 C 2.764992 3.876629 3.333964 3.408559 2.153042 12 H 3.146587 4.833499 3.996866 4.283921 2.476250 13 C 3.333973 3.400036 2.764968 2.153151 3.408536 14 H 3.996236 4.158246 3.146194 2.476502 4.283708 15 H 3.042062 3.249062 3.801609 3.727580 1.852564 16 H 3.802206 2.315395 3.042123 1.852567 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445555 1.101841 0.000000 15 H 2.167795 3.111895 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167908 3.112130 2.094196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764434 3.8587577 2.4543926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014578783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654697982 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.02D-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=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.73D-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=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.25D-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 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 APT charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= -0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014578783D+02 E-N=-2.403708422004D+02 KE=-2.140082974148D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.370 -0.010 63.267 -7.286 -0.016 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037771 0.000042309 0.000007408 2 6 -0.000030489 -0.000039782 -0.000014188 3 6 -0.000014732 0.000093337 -0.000116306 4 6 0.000101831 -0.000020297 0.000066323 5 1 -0.000004617 -0.000002651 -0.000005937 6 1 -0.000013658 -0.000013397 -0.000008271 7 1 -0.000039525 -0.000015595 -0.000002808 8 1 -0.000011542 0.000001651 -0.000027154 9 1 0.000007660 -0.000004070 0.000003907 10 1 -0.000001900 0.000003989 0.000004725 11 6 -0.000008843 -0.000119720 -0.000020808 12 1 0.000002274 -0.000008339 0.000007728 13 6 -0.000085779 0.000078877 0.000058487 14 1 0.000016491 0.000000795 0.000029358 15 1 0.000017501 0.000016562 0.000011968 16 1 0.000027558 -0.000013671 0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119720 RMS 0.000041270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468056 0.696058 -0.242144 2 6 0 0.337889 1.409990 0.511909 3 6 0 0.343200 -1.409169 0.511907 4 6 0 -1.465892 -0.700726 -0.242167 5 1 0 -2.040865 1.234716 0.528482 6 1 0 -1.340824 1.236162 -1.192356 7 1 0 -2.036251 -1.241209 0.528909 8 1 0 -1.336749 -1.240562 -1.192198 9 1 0 0.245854 -2.495114 0.371411 10 1 0 0.237138 2.495686 0.371727 11 6 0 1.229079 0.695896 -0.284802 12 1 0 1.820646 1.228749 -1.046325 13 6 0 1.231494 -0.691719 -0.285094 14 1 0 1.824368 -1.222162 -1.047279 15 1 0 0.074749 1.051149 1.519752 16 1 0 0.078727 -1.051342 1.519739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083202 0.000000 3 C 2.877711 2.819163 0.000000 4 C 1.396785 2.877043 2.084067 0.000000 5 H 1.100967 2.385260 3.560080 2.161118 0.000000 6 H 1.100365 2.398502 3.569065 2.161027 1.857779 7 H 2.161104 3.558888 2.385433 1.100904 2.475930 8 H 2.161097 3.568447 2.398881 1.100300 3.095727 9 H 3.673896 3.908713 1.099314 2.554678 4.377829 10 H 2.554053 1.099335 3.908809 3.673449 2.608431 11 C 2.697472 1.392444 2.418848 3.035662 3.412374 12 H 3.427248 2.158590 3.401403 3.894981 4.170290 13 C 3.035677 2.418868 1.392483 2.697743 3.883477 14 H 3.894595 3.401310 2.158678 3.427232 4.843481 15 H 2.368674 1.101706 2.672262 2.923525 2.343530 16 H 2.924068 2.672272 1.101685 2.369197 3.271288 6 7 8 9 10 6 H 0.000000 7 H 3.095762 0.000000 8 H 2.476728 1.857825 0.000000 9 H 4.345726 2.608656 2.554096 0.000000 10 H 2.553961 4.376915 4.345403 4.990807 0.000000 11 C 2.778478 3.882896 3.340166 3.402924 2.157364 12 H 3.164850 4.843316 4.010974 4.284518 2.474570 13 C 3.340160 3.412140 2.778477 2.157479 3.402897 14 H 4.010343 4.170026 3.164491 2.474833 4.284305 15 H 3.064899 3.270014 3.820856 3.731480 1.852301 16 H 3.821421 2.343272 3.064960 1.852313 3.731546 11 12 13 14 15 11 C 0.000000 12 H 1.101726 0.000000 13 C 1.387617 2.148201 0.000000 14 H 2.148182 2.450914 1.101724 0.000000 15 H 2.171428 3.108770 2.762810 3.849515 0.000000 16 H 2.762702 3.849387 2.171548 3.109023 2.102495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905234 3.8938661 2.4707563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3014505443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.050404 -0.000080 0.007375 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) = 0.110482944964 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012890726 0.007031936 0.005249760 2 6 -0.014365048 -0.003719447 -0.003146339 3 6 -0.014347159 0.003718251 -0.003240793 4 6 0.012962713 -0.006962289 0.005301082 5 1 -0.000739039 -0.000395941 -0.000535287 6 1 -0.000885185 -0.000399748 -0.000130913 7 1 -0.000776168 0.000374856 -0.000531256 8 1 -0.000885946 0.000385154 -0.000150321 9 1 -0.000197408 0.000189897 -0.000140777 10 1 -0.000206252 -0.000191038 -0.000140054 11 6 0.001711407 -0.004245168 -0.002181167 12 1 0.000468680 0.000164956 0.000560299 13 6 0.001623640 0.004211987 -0.002101938 14 1 0.000484825 -0.000170910 0.000581863 15 1 0.001124927 0.000451992 0.000305983 16 1 0.001135288 -0.000444488 0.000299861 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365048 RMS 0.004580243 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 = 0.000011004 at pt 45 Maximum DWI gradient std dev = 0.023634745 at pt 36 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 0.24946 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453086 0.703721 -0.236005 2 6 0 0.321419 1.405776 0.507933 3 6 0 0.326690 -1.404987 0.507865 4 6 0 -1.450853 -0.708346 -0.235983 5 1 0 -2.052702 1.230711 0.522925 6 1 0 -1.352698 1.232122 -1.196527 7 1 0 -2.048323 -1.237299 0.523246 8 1 0 -1.348634 -1.236574 -1.196381 9 1 0 0.243356 -2.492905 0.369398 10 1 0 0.234569 2.493471 0.369735 11 6 0 1.230967 0.691050 -0.287246 12 1 0 1.827702 1.231488 -1.038945 13 6 0 1.233344 -0.686873 -0.287487 14 1 0 1.831643 -1.224964 -1.039637 15 1 0 0.089359 1.056199 1.527221 16 1 0 0.093382 -1.056315 1.527156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.048217 0.000000 3 C 2.857900 2.810767 0.000000 4 C 1.412069 2.857248 2.048970 0.000000 5 H 1.101468 2.380614 3.550864 2.167511 0.000000 6 H 1.100858 2.395414 3.560848 2.167416 1.856481 7 H 2.167563 3.549895 2.380976 1.101450 2.468014 8 H 2.167482 3.560305 2.395731 1.100835 3.088562 9 H 3.669175 3.901922 1.099856 2.534064 4.377301 10 H 2.533437 1.099874 3.901991 3.668674 2.617181 11 C 2.684572 1.403717 2.417290 3.025408 3.424922 12 H 3.418599 2.166125 3.405387 3.893151 4.182938 13 C 3.025443 2.417329 1.403671 2.684776 3.889986 14 H 3.892954 3.405369 2.166114 3.418703 4.853872 15 H 2.369038 1.102272 2.674481 2.931682 2.372233 16 H 2.932239 2.674454 1.102252 2.369473 3.293120 6 7 8 9 10 6 H 0.000000 7 H 3.088616 0.000000 8 H 2.468698 1.856525 0.000000 9 H 4.344575 2.617634 2.562121 0.000000 10 H 2.561952 4.376506 4.344247 4.986383 0.000000 11 C 2.791931 3.889624 3.346132 3.397665 2.161748 12 H 3.184302 4.853753 4.025572 4.285404 2.472863 13 C 3.346118 3.424849 2.791929 2.161787 3.397658 14 H 4.025160 4.182929 3.184158 2.472996 4.285292 15 H 3.086953 3.292079 3.839615 3.736363 1.851110 16 H 3.840122 2.372234 3.086999 1.851132 3.736380 11 12 13 14 15 11 C 0.000000 12 H 1.101461 0.000000 13 C 1.377926 2.144309 0.000000 14 H 2.144298 2.456455 1.101468 0.000000 15 H 2.174602 3.104476 2.764085 3.850717 0.000000 16 H 2.763954 3.850556 2.174610 3.104580 2.112518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4024301 3.9272053 2.4855593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3878612446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000185 -0.000003 0.000135 Rot= 1.000000 0.000001 0.000058 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) = 0.106909827879 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=6.70D-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=2.04D-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=5.32D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.95D-08 Max=6.99D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.96D-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 0.026005752 0.012901932 0.010763960 2 6 -0.028454904 -0.007600029 -0.007074573 3 6 -0.028493176 0.007507418 -0.007089180 4 6 0.026049462 -0.012821919 0.010772447 5 1 -0.001514072 -0.000712193 -0.000930934 6 1 -0.001631107 -0.000696607 -0.000360911 7 1 -0.001520048 0.000707470 -0.000935525 8 1 -0.001634342 0.000691180 -0.000360888 9 1 -0.000416481 0.000379969 -0.000314077 10 1 -0.000416080 -0.000380906 -0.000312735 11 6 0.002908977 -0.007085362 -0.003990044 12 1 0.001025593 0.000401653 0.001149691 13 6 0.002893770 0.007099306 -0.003969776 14 1 0.001035859 -0.000399563 0.001160595 15 1 0.002079836 0.000789460 0.000746965 16 1 0.002080962 -0.000781810 0.000744984 ------------------------------------------------------------------- Cartesian Forces: Max 0.028493176 RMS 0.009052613 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 = 0.000011227 at pt 13 Maximum DWI gradient std dev = 0.012655260 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.49886 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437820 0.711065 -0.229649 2 6 0 0.304817 1.401364 0.503617 3 6 0 0.310068 -1.400629 0.503543 4 6 0 -1.435563 -0.715642 -0.229626 5 1 0 -2.063569 1.226195 0.517301 6 1 0 -1.363522 1.227687 -1.199758 7 1 0 -2.059229 -1.232825 0.517610 8 1 0 -1.359479 -1.232176 -1.199616 9 1 0 0.240341 -2.490445 0.367119 10 1 0 0.231562 2.491002 0.367466 11 6 0 1.232591 0.687010 -0.289546 12 1 0 1.835201 1.234525 -1.030900 13 6 0 1.234959 -0.682825 -0.289777 14 1 0 1.839207 -1.227987 -1.031539 15 1 0 0.103159 1.061196 1.533356 16 1 0 0.107191 -1.061261 1.533284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.012703 0.000000 3 C 2.837593 2.801998 0.000000 4 C 1.426709 2.836949 2.013448 0.000000 5 H 1.102205 2.374894 3.540416 2.173251 0.000000 6 H 1.101603 2.390608 3.551082 2.173217 1.854282 7 H 2.173306 3.539472 2.375274 1.102180 2.459024 8 H 2.173283 3.550551 2.390923 1.101579 3.080119 9 H 3.663608 3.894735 1.100532 2.512903 4.375381 10 H 2.512281 1.100552 3.894801 3.663112 2.624846 11 C 2.671190 1.414274 2.416253 3.014974 3.436043 12 H 3.410085 2.173627 3.409485 3.891412 4.194926 13 C 3.015011 2.416294 1.414222 2.671401 3.895641 14 H 3.891253 3.409478 2.173603 3.410232 4.863494 15 H 2.367572 1.103061 2.676548 2.938184 2.398813 16 H 2.938730 2.676526 1.103039 2.367993 3.313136 6 7 8 9 10 6 H 0.000000 7 H 3.080176 0.000000 8 H 2.459866 1.854324 0.000000 9 H 4.341887 2.625315 2.568525 0.000000 10 H 2.568355 4.374604 4.341568 4.981454 0.000000 11 C 2.803680 3.895298 3.351168 3.392932 2.165204 12 H 3.203184 4.863362 4.039686 4.286424 2.470995 13 C 3.351153 3.435993 2.803695 2.165240 3.392926 14 H 4.039320 4.194960 3.203102 2.471116 4.286328 15 H 3.106250 3.312129 3.855905 3.740733 1.849360 16 H 3.856397 2.398834 3.106296 1.849387 3.740745 11 12 13 14 15 11 C 0.000000 12 H 1.101144 0.000000 13 C 1.369837 2.141445 0.000000 14 H 2.141436 2.462515 1.101149 0.000000 15 H 2.176833 3.099262 2.765211 3.851351 0.000000 16 H 2.765083 3.851194 2.176838 3.099354 2.122461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154457 3.9625221 2.5007208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4919204792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000137 0.000000 0.000132 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101246832043 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=3.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.90D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.69D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.36D-08 Max=6.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.84D-09 Max=9.42D-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 0.036724132 0.016888498 0.015430429 2 6 -0.039598608 -0.011007734 -0.010774449 3 6 -0.039642353 0.010874703 -0.010777507 4 6 0.036771200 -0.016770931 0.015426934 5 1 -0.001939880 -0.001019823 -0.001217648 6 1 -0.002025843 -0.000994417 -0.000412788 7 1 -0.001947180 0.001012179 -0.001218729 8 1 -0.002031424 0.000987597 -0.000413903 9 1 -0.000665160 0.000548968 -0.000487730 10 1 -0.000662696 -0.000551062 -0.000486185 11 6 0.003322621 -0.008221678 -0.005163779 12 1 0.001515348 0.000615514 0.001708261 13 6 0.003309478 0.008240307 -0.005145321 14 1 0.001526511 -0.000611721 0.001716140 15 1 0.002671129 0.001043710 0.000908527 16 1 0.002672725 -0.001034108 0.000907748 ------------------------------------------------------------------- Cartesian Forces: Max 0.039642353 RMS 0.012599305 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 = 0.000013813 at pt 28 Maximum DWI gradient std dev = 0.007622269 at pt 24 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74826 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422235 0.717922 -0.223060 2 6 0 0.288153 1.396670 0.498862 3 6 0 0.293386 -1.395992 0.498789 4 6 0 -1.419960 -0.722448 -0.223040 5 1 0 -2.073071 1.221260 0.511802 6 1 0 -1.372962 1.222847 -1.201991 7 1 0 -2.068765 -1.227929 0.512107 8 1 0 -1.368948 -1.227368 -1.201856 9 1 0 0.236705 -2.487684 0.364503 10 1 0 0.227940 2.488230 0.364857 11 6 0 1.233847 0.683767 -0.291645 12 1 0 1.843039 1.237798 -1.022174 13 6 0 1.236210 -0.679575 -0.291869 14 1 0 1.847098 -1.231238 -1.022780 15 1 0 0.115808 1.066068 1.538091 16 1 0 0.119848 -1.066088 1.538016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.976688 0.000000 3 C 2.816568 2.792668 0.000000 4 C 1.440372 2.815929 1.977436 0.000000 5 H 1.103159 2.367765 3.528498 2.178198 0.000000 6 H 1.102580 2.383782 3.539448 2.178240 1.851281 7 H 2.178258 3.527571 2.368160 1.103132 2.449192 8 H 2.178309 3.538926 2.384110 1.102555 3.070536 9 H 3.656941 3.887018 1.101379 2.491145 4.371845 10 H 2.490525 1.101402 3.887082 3.656453 2.630866 11 C 2.657187 1.423893 2.415503 3.004137 3.445306 12 H 3.401598 2.180932 3.413445 3.889517 4.205862 13 C 3.004174 2.415546 1.423837 2.657408 3.900052 14 H 3.889384 3.413445 2.180903 3.401781 4.872106 15 H 2.363987 1.104082 2.678325 2.942610 2.422508 16 H 2.943145 2.678311 1.104058 2.364406 3.330762 6 7 8 9 10 6 H 0.000000 7 H 3.070599 0.000000 8 H 2.450218 1.851328 0.000000 9 H 4.337392 2.631342 2.572936 0.000000 10 H 2.572760 4.371083 4.337085 4.975922 0.000000 11 C 2.813324 3.899724 3.354916 3.388647 2.167702 12 H 3.221059 4.871965 4.052923 4.287470 2.469005 13 C 3.354894 3.445277 2.813362 2.167740 3.388641 14 H 4.052584 4.205933 3.221030 2.469125 4.287383 15 H 3.122349 3.329778 3.869322 3.744473 1.847051 16 H 3.869799 2.422542 3.122406 1.847085 3.744485 11 12 13 14 15 11 C 0.000000 12 H 1.100790 0.000000 13 C 1.363344 2.139604 0.000000 14 H 2.139598 2.469039 1.100794 0.000000 15 H 2.178095 3.093182 2.766102 3.851368 0.000000 16 H 2.765980 3.851214 2.178103 3.093274 2.132160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303192 4.0004966 2.5165798 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6196359964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000084 0.000000 0.000136 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940344516098E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.05D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.04D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=5.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044814588 0.018807736 0.019112808 2 6 -0.047520089 -0.013889902 -0.014155954 3 6 -0.047568826 0.013729681 -0.014152328 4 6 0.044861158 -0.018663331 0.019102736 5 1 -0.001997224 -0.001282334 -0.001370528 6 1 -0.002063700 -0.001252065 -0.000299820 7 1 -0.002005097 0.001274366 -0.001371015 8 1 -0.002071264 0.001245330 -0.000301486 9 1 -0.000953949 0.000716310 -0.000667725 10 1 -0.000950146 -0.000719286 -0.000666139 11 6 0.002965803 -0.007898509 -0.005635262 12 1 0.001882481 0.000792363 0.002193656 13 6 0.002956801 0.007916485 -0.005617239 14 1 0.001893872 -0.000786921 0.002200377 15 1 0.002876471 0.001182419 0.000814028 16 1 0.002879122 -0.001172341 0.000813891 ------------------------------------------------------------------- Cartesian Forces: Max 0.047568826 RMS 0.015159853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011753 at pt 45 Maximum DWI gradient std dev = 0.005153719 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.99765 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406363 0.724244 -0.216250 2 6 0 0.271479 1.391700 0.493658 3 6 0 0.276695 -1.391078 0.493587 4 6 0 -1.404073 -0.728719 -0.216234 5 1 0 -2.080947 1.216006 0.506606 6 1 0 -1.380776 1.217685 -1.203199 7 1 0 -2.076672 -1.222706 0.506910 8 1 0 -1.376794 -1.222231 -1.203071 9 1 0 0.232351 -2.484617 0.361514 10 1 0 0.223603 2.485150 0.361874 11 6 0 1.234718 0.681234 -0.293527 12 1 0 1.851063 1.241266 -1.012817 13 6 0 1.237079 -0.677036 -0.293745 14 1 0 1.855167 -1.234683 -1.013399 15 1 0 0.127027 1.070688 1.541388 16 1 0 0.131078 -1.070670 1.541313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.940263 0.000000 3 C 2.794842 2.782783 0.000000 4 C 1.452966 2.794208 1.941017 0.000000 5 H 1.104271 2.359013 3.515044 2.182341 0.000000 6 H 1.103724 2.374774 3.525896 2.182461 1.847613 7 H 2.182405 3.514130 2.359421 1.104241 2.438716 8 H 2.182535 3.525384 2.375118 1.103696 3.060037 9 H 3.649108 3.878766 1.102378 2.468776 4.366579 10 H 2.468158 1.102402 3.878828 3.648629 2.634886 11 C 2.642562 1.432569 2.414919 2.992852 3.452511 12 H 3.393030 2.187963 3.417180 3.887325 4.215446 13 C 2.992888 2.414965 1.432510 2.642795 3.903007 14 H 3.887212 3.417188 2.187930 3.393246 4.879475 15 H 2.358093 1.105284 2.679661 2.944719 2.442752 16 H 2.945246 2.679657 1.105259 2.358515 3.345529 6 7 8 9 10 6 H 0.000000 7 H 3.060107 0.000000 8 H 2.439920 1.847664 0.000000 9 H 4.330999 2.635365 2.575052 0.000000 10 H 2.574869 4.365833 4.330704 4.969774 0.000000 11 C 2.820655 3.902691 3.357149 3.384735 2.169335 12 H 3.237528 4.879327 4.064982 4.288498 2.466911 13 C 3.357118 3.452500 2.820717 2.169376 3.384728 14 H 4.064660 4.215547 3.237546 2.467033 4.288418 15 H 3.134938 3.344561 3.879563 3.747451 1.844256 16 H 3.880029 2.442799 3.135011 1.844296 3.747465 11 12 13 14 15 11 C 0.000000 12 H 1.100406 0.000000 13 C 1.358272 2.138673 0.000000 14 H 2.138670 2.475952 1.100411 0.000000 15 H 2.178433 3.086319 2.766671 3.850732 0.000000 16 H 2.766556 3.850581 2.178446 3.086412 2.141362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4472826 4.0413543 2.5332525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7732595639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000031 0.000000 0.000144 Rot= 1.000000 0.000000 0.000107 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857368453326E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.99D-06 Max=5.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.22D-09 Max=2.29D-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 0.050812094 0.019276085 0.021978350 2 6 -0.052953814 -0.016286674 -0.017196144 3 6 -0.053008572 0.016108674 -0.017188151 4 6 0.050856755 -0.019112593 0.021964170 5 1 -0.001793721 -0.001484247 -0.001402947 6 1 -0.001848726 -0.001453944 -0.000095670 7 1 -0.001802199 0.001476957 -0.001403264 8 1 -0.001857752 0.001448192 -0.000097695 9 1 -0.001260533 0.000871484 -0.000845994 10 1 -0.001255695 -0.000875386 -0.000844416 11 6 0.002125466 -0.006862052 -0.005619364 12 1 0.002131083 0.000931540 0.002602343 13 6 0.002122152 0.006877367 -0.005601601 14 1 0.002142604 -0.000924954 0.002608304 15 1 0.002793693 0.001224556 0.000570870 16 1 0.002797164 -0.001215004 0.000571210 ------------------------------------------------------------------- Cartesian Forces: Max 0.053008572 RMS 0.016981955 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 = 0.000008668 at pt 45 Maximum DWI gradient std dev = 0.003844625 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24704 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390257 0.730033 -0.209245 2 6 0 0.254845 1.386482 0.488024 3 6 0 0.260044 -1.385916 0.487956 4 6 0 -1.387954 -0.734457 -0.209233 5 1 0 -2.087080 1.210541 0.501858 6 1 0 -1.386863 1.212296 -1.203431 7 1 0 -2.082836 -1.217266 0.502162 8 1 0 -1.382915 -1.216861 -1.203311 9 1 0 0.227264 -2.481267 0.358149 10 1 0 0.218534 2.481784 0.358515 11 6 0 1.235215 0.679288 -0.295195 12 1 0 1.859125 1.244884 -1.002896 13 6 0 1.237576 -0.675085 -0.295408 14 1 0 1.863271 -1.238275 -1.003458 15 1 0 0.136658 1.074971 1.543309 16 1 0 0.140723 -1.074920 1.543236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.903541 0.000000 3 C 2.772512 2.772402 0.000000 4 C 1.464492 2.771883 1.904302 0.000000 5 H 1.105494 2.348565 3.500110 2.185736 0.000000 6 H 1.104987 2.363592 3.510527 2.185927 1.843453 7 H 2.185804 3.499207 2.348985 1.105463 2.427810 8 H 2.186005 3.510023 2.363954 1.104957 3.048890 9 H 3.640159 3.870027 1.103503 2.445853 4.359620 10 H 2.445239 1.103530 3.870088 3.639691 2.636753 11 C 2.627369 1.440376 2.414405 2.981121 3.457625 12 H 3.384293 2.194677 3.420644 3.884741 4.223506 13 C 2.981155 2.414453 1.440315 2.627614 3.904428 14 H 3.884644 3.420658 2.194641 3.384537 4.885484 15 H 2.349872 1.106631 2.680477 2.944465 2.459270 16 H 2.944987 2.680484 1.106604 2.350301 3.357217 6 7 8 9 10 6 H 0.000000 7 H 3.048967 0.000000 8 H 2.429160 1.843510 0.000000 9 H 4.322771 2.637233 2.574793 0.000000 10 H 2.574602 4.358889 4.322490 4.963059 0.000000 11 C 2.825648 3.904121 3.357776 3.381114 2.170247 12 H 3.252340 4.885329 4.075681 4.289478 2.464732 13 C 3.357737 3.457631 2.825736 2.170290 3.381107 14 H 4.075373 4.223635 3.252403 2.464858 4.289402 15 H 3.143971 3.356261 3.886582 3.749619 1.841077 16 H 3.887037 2.459332 3.144065 1.841123 3.749635 11 12 13 14 15 11 C 0.000000 12 H 1.100001 0.000000 13 C 1.354375 2.138491 0.000000 14 H 2.138490 2.483163 1.100006 0.000000 15 H 2.177955 3.078786 2.766875 3.849457 0.000000 16 H 2.766765 3.849310 2.177973 3.078881 2.149895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663746 4.0851015 2.5507605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9529418937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000018 0.000000 0.000155 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.766766604389E-01 A.U. after 12 cycles NFock= 11 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=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.63D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.41D-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 0.055240562 0.018913680 0.024200920 2 6 -0.056625985 -0.018229596 -0.019866409 3 6 -0.056688589 0.018040976 -0.019856331 4 6 0.055284256 -0.018737404 0.024184895 5 1 -0.001439106 -0.001627103 -0.001344219 6 1 -0.001488994 -0.001602612 0.000141029 7 1 -0.001448015 0.001621034 -0.001344537 8 1 -0.001498945 0.001598295 0.000138833 9 1 -0.001560014 0.001005940 -0.001014533 10 1 -0.001554340 -0.001010710 -0.001012971 11 6 0.001067885 -0.005654057 -0.005332535 12 1 0.002282408 0.001037357 0.002943228 13 6 0.001070081 0.005665797 -0.005314887 14 1 0.002293966 -0.001030030 0.002948659 15 1 0.002530438 0.001200777 0.000264101 16 1 0.002534394 -0.001192343 0.000264756 ------------------------------------------------------------------- Cartesian Forces: Max 0.056688589 RMS 0.018288531 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 = 0.000006251 at pt 45 Maximum DWI gradient std dev = 0.002891072 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49644 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373973 0.735324 -0.202076 2 6 0 0.238291 1.381059 0.482000 3 6 0 0.243471 -1.380547 0.481935 4 6 0 -1.371658 -0.739695 -0.202068 5 1 0 -2.091486 1.204960 0.497654 6 1 0 -1.391253 1.206759 -1.202793 7 1 0 -2.087272 -1.211704 0.497956 8 1 0 -1.387339 -1.211336 -1.202681 9 1 0 0.221483 -2.477679 0.354425 10 1 0 0.212774 2.478179 0.354796 11 6 0 1.235368 0.677801 -0.296663 12 1 0 1.867115 1.248610 -0.992473 13 6 0 1.237730 -0.673596 -0.296870 14 1 0 1.871301 -1.241975 -0.993017 15 1 0 0.144674 1.078879 1.543981 16 1 0 0.148752 -1.078802 1.543911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.866636 0.000000 3 C 2.749710 2.761611 0.000000 4 C 1.475021 2.749088 1.867403 0.000000 5 H 1.106799 2.336475 3.483837 2.188481 0.000000 6 H 1.106339 2.350388 3.493535 2.188725 1.838981 7 H 2.188551 3.482947 2.336906 1.106766 2.416667 8 H 2.188806 3.493041 2.350767 1.106308 3.037342 9 H 3.630229 3.860883 1.104736 2.422472 4.351112 10 H 2.421863 1.104765 3.860942 3.629771 2.636496 11 C 2.611689 1.447429 2.413892 2.968977 3.460750 12 H 3.375329 2.201064 3.423824 3.881720 4.230001 13 C 2.969012 2.413943 1.447366 2.611945 3.904346 14 H 3.881637 3.423844 2.201026 3.375599 4.890120 15 H 2.339452 1.108097 2.680761 2.941966 2.472066 16 H 2.942484 2.680780 1.108068 2.339890 3.365841 6 7 8 9 10 6 H 0.000000 7 H 3.037426 0.000000 8 H 2.418099 1.839042 0.000000 9 H 4.312880 2.636977 2.572259 0.000000 10 H 2.572061 4.350396 4.312612 4.955866 0.000000 11 C 2.828428 3.904048 3.356829 3.377712 2.170589 12 H 3.265417 4.889960 4.084972 4.290393 2.462483 13 C 3.356781 3.460773 2.828541 2.170636 3.377705 14 H 4.084674 4.230156 3.265522 2.462613 4.290322 15 H 3.149634 3.364895 3.890540 3.751006 1.837618 16 H 3.890988 2.472143 3.149747 1.837668 3.751027 11 12 13 14 15 11 C 0.000000 12 H 1.099582 0.000000 13 C 1.351399 2.138893 0.000000 14 H 2.138893 2.490589 1.099586 0.000000 15 H 2.176797 3.070703 2.766708 3.847592 0.000000 16 H 2.766604 3.847448 2.176818 3.070799 2.157684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4874901 4.1315902 2.5690534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1572828728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000061 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.670776693939E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.17D-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=8.19D-07 Max=6.55D-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=9.51D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-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 0.058411013 0.018111721 0.025880526 2 6 -0.058978338 -0.019729814 -0.022129194 3 6 -0.059051725 0.019536697 -0.022119639 4 6 0.058456834 -0.017928432 0.025865134 5 1 -0.001014552 -0.001719404 -0.001223835 6 1 -0.001066625 -0.001707173 0.000374055 7 1 -0.001023626 0.001714769 -0.001224222 8 1 -0.001077010 0.001704410 0.000371864 9 1 -0.001833438 0.001114937 -0.001168069 10 1 -0.001827066 -0.001120423 -0.001166509 11 6 -0.000037204 -0.004535327 -0.004914849 12 1 0.002358190 0.001115184 0.003226123 13 6 -0.000030596 0.004543259 -0.004897205 14 1 0.002369687 -0.001107436 0.003231192 15 1 0.002170171 0.001138241 -0.000053078 16 1 0.002174287 -0.001131209 -0.000052294 ------------------------------------------------------------------- Cartesian Forces: Max 0.059051725 RMS 0.019202837 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 = 0.000004945 at pt 33 Maximum DWI gradient std dev = 0.002227736 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74584 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357565 0.740165 -0.194774 2 6 0 0.221847 1.375478 0.475634 3 6 0 0.227005 -1.375019 0.475571 4 6 0 -1.355236 -0.744486 -0.194771 5 1 0 -2.094272 1.199330 0.494037 6 1 0 -1.394069 1.201123 -1.201410 7 1 0 -2.090087 -1.206088 0.494338 8 1 0 -1.390190 -1.205707 -1.201305 9 1 0 0.215078 -2.473903 0.350364 10 1 0 0.206391 2.474384 0.350740 11 6 0 1.235213 0.676662 -0.297951 12 1 0 1.874965 1.252417 -0.981587 13 6 0 1.237577 -0.672455 -0.298154 14 1 0 1.879188 -1.245757 -0.982115 15 1 0 0.151142 1.082419 1.543563 16 1 0 0.155234 -1.082321 1.543495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.829648 0.000000 3 C 2.726579 2.750502 0.000000 4 C 1.484654 2.725964 1.830415 0.000000 5 H 1.108165 2.322880 3.466402 2.190674 0.000000 6 H 1.107760 2.335394 3.475149 2.190942 1.834347 7 H 2.190745 3.465526 2.323318 1.108130 2.405422 8 H 2.191025 3.474666 2.335787 1.107727 3.025578 9 H 3.619477 3.851424 1.106058 2.398737 4.341241 10 H 2.398136 1.106089 3.851482 3.619031 2.634263 11 C 2.595607 1.453853 2.413341 2.956473 3.462065 12 H 3.366114 2.207133 3.426734 3.878260 4.234988 13 C 2.956509 2.413396 1.453789 2.595873 3.902865 14 H 3.878191 3.426760 2.207094 3.366405 4.893450 15 H 2.327048 1.109664 2.680553 2.937441 2.481342 16 H 2.937958 2.680586 1.109633 2.327492 3.371583 6 7 8 9 10 6 H 0.000000 7 H 3.025668 0.000000 8 H 2.406834 1.834411 0.000000 9 H 4.301532 2.634743 2.567660 0.000000 10 H 2.567457 4.340542 4.301277 4.948295 0.000000 11 C 2.829209 3.902575 3.354415 3.374470 2.170502 12 H 3.276818 4.893285 4.092907 4.291244 2.460170 13 C 3.354360 3.462103 2.829346 2.170552 3.374463 14 H 4.092619 4.235166 3.276962 2.460306 4.291177 15 H 3.152245 3.370645 3.891726 3.751698 1.833970 16 H 3.892167 2.481434 3.152378 1.834024 3.751724 11 12 13 14 15 11 C 0.000000 12 H 1.099152 0.000000 13 C 1.349119 2.139737 0.000000 14 H 2.139738 2.498177 1.099156 0.000000 15 H 2.175091 3.062163 2.766196 3.845204 0.000000 16 H 2.766099 3.845064 2.175116 3.062260 2.164744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104510 4.1805962 2.5880410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3841197786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000097 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571189045885E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.72D-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 0.060419349 0.017056636 0.027039132 2 6 -0.060179773 -0.020765913 -0.023926652 3 6 -0.060267939 0.020574388 -0.023920669 4 6 0.060471964 -0.016872349 0.027027177 5 1 -0.000574369 -0.001770194 -0.001065169 6 1 -0.000636938 -0.001776698 0.000582864 7 1 -0.000583304 0.001766979 -0.001065644 8 1 -0.000647324 0.001775386 0.000580858 9 1 -0.002068205 0.001195161 -0.001303686 10 1 -0.002061216 -0.001201133 -0.001302093 11 6 -0.001094770 -0.003590848 -0.004442622 12 1 0.002375985 0.001169646 0.003458110 13 6 -0.001085223 0.003595123 -0.004424920 14 1 0.002387307 -0.001161739 0.003462957 15 1 0.001770238 0.001057062 -0.000350177 16 1 0.001774218 -0.001051506 -0.000349465 ------------------------------------------------------------------- Cartesian Forces: Max 0.060471964 RMS 0.019760893 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 = 0.000004839 at pt 19 Maximum DWI gradient std dev = 0.001775250 at pt 47 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99525 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341076 0.744608 -0.187366 2 6 0 0.205534 1.369784 0.468970 3 6 0 0.210666 -1.369376 0.468908 4 6 0 -1.338732 -0.748880 -0.187365 5 1 0 -2.095588 1.193684 0.491015 6 1 0 -1.395485 1.195404 -1.199407 7 1 0 -2.091432 -1.200450 0.491314 8 1 0 -1.391638 -1.199990 -1.199308 9 1 0 0.208109 -2.469984 0.345973 10 1 0 0.199445 2.470445 0.346354 11 6 0 1.234785 0.675780 -0.299084 12 1 0 1.882653 1.256297 -0.970232 13 6 0 1.237152 -0.671572 -0.299282 14 1 0 1.886912 -1.249611 -0.970745 15 1 0 0.156194 1.085633 1.542212 16 1 0 0.160297 -1.085519 1.542147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.792658 0.000000 3 C 2.703244 2.739165 0.000000 4 C 1.493490 2.702641 1.793416 0.000000 5 H 1.109575 2.307956 3.447981 2.192392 0.000000 6 H 1.109236 2.318869 3.455588 2.192644 1.829664 7 H 2.192463 3.447122 2.308396 1.109540 2.394138 8 H 2.192726 3.455119 2.319270 1.109202 3.013704 9 H 3.608050 3.841737 1.107455 2.374734 4.330187 10 H 2.374147 1.107487 3.841793 3.607617 2.630252 11 C 2.579201 1.459762 2.412737 2.943659 3.461772 12 H 3.356655 2.212897 3.429406 3.874395 4.238580 13 C 2.943697 2.412795 1.459698 2.579472 3.900116 14 H 3.874339 3.429438 2.212860 3.356962 4.895584 15 H 2.312910 1.111317 2.679929 2.931156 2.487411 16 H 2.931672 2.679975 1.111285 2.313358 3.374710 6 7 8 9 10 6 H 0.000000 7 H 3.013801 0.000000 8 H 2.395396 1.829731 0.000000 9 H 4.288913 2.630727 2.561243 0.000000 10 H 2.561037 4.329504 4.288672 4.940436 0.000000 11 C 2.828234 3.899832 3.350674 3.371349 2.170101 12 H 3.286703 4.895413 4.099609 4.292046 2.457792 13 C 3.350612 3.461823 2.828393 2.170153 3.371343 14 H 4.099331 4.238780 3.286882 2.457933 4.291983 15 H 3.152179 3.373779 3.890474 3.751812 1.830206 16 H 3.890910 2.487517 3.152329 1.830263 3.751844 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 C 1.347355 2.140917 0.000000 14 H 2.140918 2.505912 1.098718 0.000000 15 H 2.172950 3.053222 2.765382 3.842357 0.000000 16 H 2.765290 3.842221 2.172976 3.053318 2.171156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350647 4.2318810 2.6076205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6311629910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000127 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.469762521842E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=7.91D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.61D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-09 Max=5.95D-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 0.061188247 0.015796667 0.027634585 2 6 -0.060193968 -0.021278246 -0.025174048 3 6 -0.060301444 0.021094930 -0.025175021 4 6 0.061253033 -0.015618058 0.027629060 5 1 -0.000153952 -0.001786163 -0.000884478 6 1 -0.000235053 -0.001817413 0.000755671 7 1 -0.000162406 0.001784182 -0.000885031 8 1 -0.000245051 0.001817287 0.000754030 9 1 -0.002255896 0.001242890 -0.001419898 10 1 -0.002248341 -0.001249055 -0.001418227 11 6 -0.002051944 -0.002823185 -0.003952708 12 1 0.002348633 0.001203625 0.003642669 13 6 -0.002041080 0.002824184 -0.003934920 14 1 0.002359642 -0.001195787 0.003647417 15 1 0.001368001 0.000970953 -0.000609761 16 1 0.001371579 -0.000966810 -0.000609338 ------------------------------------------------------------------- Cartesian Forces: Max 0.061253033 RMS 0.019935702 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 = 0.000005361 at pt 19 Maximum DWI gradient std dev = 0.001480430 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24467 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324541 0.748689 -0.179869 2 6 0 0.189368 1.364020 0.462045 3 6 0 0.194468 -1.363661 0.461981 4 6 0 -1.322177 -0.752913 -0.179869 5 1 0 -2.095597 1.188020 0.488575 6 1 0 -1.395679 1.189580 -1.196890 7 1 0 -2.091467 -1.194792 0.488873 8 1 0 -1.391863 -1.194165 -1.196796 9 1 0 0.200612 -2.465961 0.341235 10 1 0 0.191974 2.466403 0.341622 11 6 0 1.234114 0.675088 -0.300084 12 1 0 1.890205 1.260262 -0.958348 13 6 0 1.236483 -0.670880 -0.300276 14 1 0 1.894500 -1.253551 -0.958845 15 1 0 0.159986 1.088585 1.540069 16 1 0 0.164100 -1.088461 1.540004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.755735 0.000000 3 C 2.679810 2.727685 0.000000 4 C 1.501604 2.679221 1.756472 0.000000 5 H 1.111016 2.291887 3.428728 2.193677 0.000000 6 H 1.110755 2.301058 3.435034 2.193859 1.825016 7 H 2.193743 3.427892 2.292321 1.110981 2.382815 8 H 2.193936 3.434583 2.301460 1.110721 3.001754 9 H 3.596055 3.831902 1.108911 2.350524 4.318085 10 H 2.349959 1.108944 3.831955 3.595636 2.624660 11 C 2.562535 1.465252 2.412074 2.930573 3.460066 12 H 3.346988 2.218362 3.431884 3.870181 4.240923 13 C 2.930618 2.412137 1.465189 2.562805 3.896223 14 H 3.870141 3.431921 2.218328 3.347305 4.896649 15 H 2.297289 1.113042 2.678987 2.923373 2.490618 16 H 2.923890 2.679048 1.113010 2.297732 3.375514 6 7 8 9 10 6 H 0.000000 7 H 3.001857 0.000000 8 H 2.383748 1.825083 0.000000 9 H 4.275155 2.625127 2.553229 0.000000 10 H 2.553025 4.317421 4.274930 4.932371 0.000000 11 C 2.825735 3.895945 3.345737 3.368323 2.169482 12 H 3.295289 4.896473 4.105245 4.292828 2.455338 13 C 3.345670 3.460129 2.825912 2.169535 3.368319 14 H 4.104976 4.241140 3.295501 2.455484 4.292769 15 H 3.149800 3.374590 3.887109 3.751487 1.826384 16 H 3.887540 2.490735 3.149963 1.826441 3.751526 11 12 13 14 15 11 C 0.000000 12 H 1.098270 0.000000 13 C 1.345969 2.142363 0.000000 14 H 2.142364 2.513817 1.098273 0.000000 15 H 2.170459 3.043882 2.764315 3.839103 0.000000 16 H 2.764228 3.838971 2.170487 3.043976 2.177050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611617 4.2852306 2.6276920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8964030847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.368508135497E-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=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.96D-08 Max=5.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.31D-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 0.060512107 0.014296919 0.027576567 2 6 -0.058843163 -0.021170409 -0.025759809 3 6 -0.058973910 0.021002566 -0.025771074 4 6 0.060593932 -0.014131383 0.027580281 5 1 0.000222615 -0.001770421 -0.000691942 6 1 0.000116817 -0.001831632 0.000884553 7 1 0.000215008 0.001769363 -0.000692548 8 1 0.000107564 0.001832318 0.000883462 9 1 -0.002389732 0.001252938 -0.001515734 10 1 -0.002381643 -0.001258960 -0.001513930 11 6 -0.002874326 -0.002205234 -0.003459877 12 1 0.002284899 0.001217698 0.003779342 13 6 -0.002863818 0.002203488 -0.003442027 14 1 0.002295413 -0.001210142 0.003784104 15 1 0.000987656 0.000889069 -0.000820638 16 1 0.000990582 -0.000886181 -0.000820730 ------------------------------------------------------------------- Cartesian Forces: Max 0.060593932 RMS 0.019657321 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= -0.0004527004 Current lowest Hessian eigenvalue = 0.0020906069 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006295 at pt 19 Maximum DWI gradient std dev = 0.001315002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49410 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307989 0.752422 -0.172295 2 6 0 0.173368 1.358232 0.454881 3 6 0 0.178428 -1.357916 0.454812 4 6 0 -1.305600 -0.756603 -0.172292 5 1 0 -2.094445 1.182306 0.486708 6 1 0 -1.394817 1.183598 -1.193949 7 1 0 -2.090337 -1.189081 0.487004 8 1 0 -1.391029 -1.188181 -1.193858 9 1 0 0.192577 -2.461870 0.336093 10 1 0 0.183967 2.462292 0.336486 11 6 0 1.233218 0.674534 -0.300971 12 1 0 1.897697 1.264346 -0.945792 13 6 0 1.235590 -0.670327 -0.301159 14 1 0 1.902026 -1.257611 -0.946274 15 1 0 0.162678 1.091366 1.537242 16 1 0 0.166800 -1.091234 1.537176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.718945 0.000000 3 C 2.656355 2.716153 0.000000 4 C 1.509026 2.655789 1.719644 0.000000 5 H 1.112474 2.274848 3.408768 2.194522 0.000000 6 H 1.112308 2.282178 3.413621 2.194566 1.820464 7 H 2.194579 3.407961 2.275266 1.112440 2.371391 8 H 2.194635 3.413194 2.282568 1.112275 2.989700 9 H 3.583549 3.821996 1.110409 2.326139 4.305017 10 H 2.325607 1.110441 3.822045 3.583148 2.617650 11 C 2.545654 1.470387 2.411357 2.917242 3.457110 12 H 3.337183 2.223513 3.434216 3.865701 4.242167 13 C 2.917295 2.411424 1.470328 2.545917 3.891287 14 H 3.865678 3.434258 2.223487 3.337502 4.896776 15 H 2.280408 1.114826 2.677852 2.914332 2.491283 16 H 2.914851 2.677926 1.114795 2.280837 3.374269 6 7 8 9 10 6 H 0.000000 7 H 2.989809 0.000000 8 H 2.371782 1.820530 0.000000 9 H 4.260315 2.618103 2.543785 0.000000 10 H 2.543590 4.304375 4.260108 4.924170 0.000000 11 C 2.821900 3.891013 3.339704 3.365384 2.168723 12 H 3.302840 4.896593 4.110005 4.293640 2.452792 13 C 3.339633 3.457181 2.822094 2.168776 3.365384 14 H 4.109746 4.242398 3.303079 2.452941 4.293586 15 H 3.145425 3.373354 3.881913 3.750885 1.822555 16 H 3.882338 2.491406 3.145596 1.822610 3.750933 11 12 13 14 15 11 C 0.000000 12 H 1.097818 0.000000 13 C 1.344863 2.144037 0.000000 14 H 2.144039 2.521960 1.097822 0.000000 15 H 2.167679 3.034085 2.763046 3.835476 0.000000 16 H 2.762964 3.835348 2.167707 3.034175 2.182604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886156 4.3404766 2.6481658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1783236126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.269870337428E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.96D-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=3.04D-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 0.058097635 0.012479341 0.026741625 2 6 -0.055860892 -0.020315719 -0.025550502 3 6 -0.056016597 0.020170905 -0.025574676 4 6 0.058199145 -0.012334601 0.026756554 5 1 0.000536725 -0.001722081 -0.000493421 6 1 0.000403203 -0.001817437 0.000962582 7 1 0.000530338 0.001721530 -0.000494037 8 1 0.000395023 0.001818475 0.000962204 9 1 -0.002462157 0.001218187 -0.001589925 10 1 -0.002453583 -0.001223715 -0.001587931 11 6 -0.003530642 -0.001704127 -0.002966705 12 1 0.002190225 0.001209654 0.003863202 13 6 -0.003522199 0.001700317 -0.002948889 14 1 0.002200006 -0.001202591 0.003868078 15 1 0.000645862 0.000817951 -0.000973670 16 1 0.000647909 -0.000816089 -0.000974489 ------------------------------------------------------------------- Cartesian Forces: Max 0.058199145 RMS 0.018828564 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 = 0.000007486 at pt 19 Maximum DWI gradient std dev = 0.001272028 at pt 71 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74353 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291451 0.755789 -0.164643 2 6 0 0.157561 1.352474 0.447483 3 6 0 0.162572 -1.352197 0.447405 4 6 0 -1.289029 -0.759931 -0.164634 5 1 0 -2.092246 1.176482 0.485423 6 1 0 -1.393032 1.177367 -1.190648 7 1 0 -2.088158 -1.183259 0.485717 8 1 0 -1.389271 -1.181946 -1.190557 9 1 0 0.183934 -2.457747 0.330426 10 1 0 0.175354 2.458152 0.330827 11 6 0 1.232103 0.674082 -0.301765 12 1 0 1.905266 1.268607 -0.932313 13 6 0 1.234477 -0.669877 -0.301948 14 1 0 1.909627 -1.261848 -0.932778 15 1 0 0.164419 1.094095 1.533810 16 1 0 0.168546 -1.093957 1.533740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682370 0.000000 3 C 2.632943 2.704675 0.000000 4 C 1.515722 2.632406 1.683008 0.000000 5 H 1.113930 2.256999 3.388195 2.194864 0.000000 6 H 1.113882 2.262405 3.391432 2.194685 1.816071 7 H 2.194907 3.387427 2.257386 1.113899 2.359745 8 H 2.194740 3.391039 2.262769 1.113851 2.977460 9 H 3.570528 3.812110 1.111928 2.301583 4.290996 10 H 2.301098 1.111958 3.812153 3.570149 2.609328 11 C 2.528597 1.475204 2.410593 2.903671 3.453023 12 H 3.327356 2.228305 3.436454 3.861064 4.242471 13 C 2.903737 2.410663 1.475151 2.528843 3.885367 14 H 3.861061 3.436500 2.228289 3.327667 4.896094 15 H 2.262466 1.116652 2.676681 2.904244 2.489667 16 H 2.904765 2.676770 1.116623 2.262868 3.371209 6 7 8 9 10 6 H 0.000000 7 H 2.977575 0.000000 8 H 2.359315 1.816133 0.000000 9 H 4.244354 2.609759 2.532989 0.000000 10 H 2.532812 4.290380 4.244170 4.915907 0.000000 11 C 2.816867 3.885097 3.332625 3.362541 2.167901 12 H 3.309657 4.895905 4.114106 4.294556 2.450129 13 C 3.332551 3.453097 2.817072 2.167952 3.362545 14 H 4.113858 4.242711 3.309919 2.450281 4.294508 15 H 3.139309 3.370303 3.875111 3.750213 1.818774 16 H 3.875529 2.489788 3.139479 1.818825 3.750270 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 C 1.343961 2.145935 0.000000 14 H 2.145936 2.530458 1.097363 0.000000 15 H 2.164646 3.023700 2.761634 3.831484 0.000000 16 H 2.761556 3.831360 2.164671 3.023782 2.188056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173513 4.3975043 2.6689599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4759633399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000194 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176829177439E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.19D-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=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053601866 0.010254897 0.024987979 2 6 -0.050939006 -0.018567521 -0.024399673 3 6 -0.051116742 0.018452753 -0.024437673 4 6 0.053721281 -0.010138213 0.025014355 5 1 0.000771116 -0.001635985 -0.000292431 6 1 0.000610463 -0.001768354 0.000982446 7 1 0.000766286 0.001635445 -0.000292995 8 1 0.000603638 0.001769226 0.000982883 9 1 -0.002462460 0.001129514 -0.001640084 10 1 -0.002453515 -0.001134231 -0.001637854 11 6 -0.003981898 -0.001289773 -0.002468031 12 1 0.002067156 0.001173711 0.003883550 13 6 -0.003977153 0.001284758 -0.002450422 14 1 0.002075893 -0.001167354 0.003888615 15 1 0.000356048 0.000763308 -0.001059484 16 1 0.000357029 -0.000762182 -0.001061179 ------------------------------------------------------------------- Cartesian Forces: Max 0.053721281 RMS 0.017338918 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 = 0.000008796 at pt 19 Maximum DWI gradient std dev = 0.001372408 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99296 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274970 0.758725 -0.156901 2 6 0 0.141998 1.346824 0.439831 3 6 0 0.146948 -1.346579 0.439739 4 6 0 -1.272507 -0.762834 -0.156881 5 1 0 -2.089078 1.170451 0.484774 6 1 0 -1.390428 1.170739 -1.187033 7 1 0 -2.085005 -1.177231 0.485067 8 1 0 -1.386690 -1.175316 -1.186940 9 1 0 0.174524 -2.453646 0.324005 10 1 0 0.165979 2.454035 0.324415 11 6 0 1.230758 0.673706 -0.302477 12 1 0 1.913143 1.273135 -0.917469 13 6 0 1.233133 -0.669503 -0.302654 14 1 0 1.917537 -1.266353 -0.917914 15 1 0 0.165345 1.096952 1.529811 16 1 0 0.169474 -1.096811 1.529733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.646132 0.000000 3 C 2.609623 2.693408 0.000000 4 C 1.521561 2.609128 1.646684 0.000000 5 H 1.115364 2.238488 3.367088 2.194562 0.000000 6 H 1.115464 2.241880 3.368502 2.194043 1.811920 7 H 2.194585 3.366370 2.238828 1.115337 2.347686 8 H 2.194077 3.368155 2.242200 1.115437 2.964894 9 H 3.556913 3.802374 1.113442 2.276839 4.275958 10 H 2.276418 1.113469 3.802411 3.556562 2.599728 11 C 2.511393 1.479698 2.409789 2.889841 3.447874 12 H 3.317702 2.232632 3.438656 3.856427 4.242005 13 C 2.889923 2.409861 1.479654 2.511611 3.878474 14 H 3.856446 3.438707 2.232631 3.317993 4.894743 15 H 2.243636 1.118497 2.675713 2.893295 2.485946 16 H 2.893815 2.675816 1.118472 2.243996 3.366522 6 7 8 9 10 6 H 0.000000 7 H 2.965016 0.000000 8 H 2.346058 1.811975 0.000000 9 H 4.227113 2.600124 2.520808 0.000000 10 H 2.520661 4.275376 4.226957 4.907689 0.000000 11 C 2.810712 3.878206 3.324485 3.359829 2.167099 12 H 3.316132 4.894547 4.117819 4.295691 2.447322 13 C 3.324408 3.447946 2.810922 2.167147 3.359840 14 H 4.117581 4.242244 3.316410 2.447473 4.295652 15 H 3.131632 3.365632 3.866879 3.749774 1.815118 16 H 3.867286 2.486055 3.131792 1.815161 3.749842 11 12 13 14 15 11 C 0.000000 12 H 1.096895 0.000000 13 C 1.343211 2.148081 0.000000 14 H 2.148082 2.539492 1.096897 0.000000 15 H 2.161370 3.012477 2.760156 3.827107 0.000000 16 H 2.760082 3.826987 2.161390 3.012548 2.193767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6473445 4.4562497 2.6899838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7888435800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.929235656315E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046674252 0.007559220 0.022172581 2 6 -0.043779731 -0.015774475 -0.022161262 3 6 -0.043969186 0.015694933 -0.022211080 4 6 0.046802845 -0.007476142 0.022207796 5 1 0.000906887 -0.001502000 -0.000092316 6 1 0.000722536 -0.001672349 0.000936255 7 1 0.000903836 0.001500925 -0.000092738 8 1 0.000717259 0.001672497 0.000937485 9 1 -0.002373741 0.000976219 -0.001661610 10 1 -0.002364678 -0.000979893 -0.001659135 11 6 -0.004170174 -0.000936239 -0.001951464 12 1 0.001914884 0.001098721 0.003821041 13 6 -0.004170566 0.000931127 -0.001934363 14 1 0.001922191 -0.001093281 0.003826318 15 1 0.000131786 0.000731735 -0.001067464 16 1 0.000131599 -0.000731000 -0.001070046 ------------------------------------------------------------------- Cartesian Forces: Max 0.046802845 RMS 0.015080399 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 = 0.000010074 at pt 19 Maximum DWI gradient std dev = 0.001684541 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.24239 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258629 0.761078 -0.149036 2 6 0 0.126783 1.341428 0.431855 3 6 0 0.131660 -1.341207 0.431742 4 6 0 -1.256116 -0.765163 -0.149002 5 1 0 -2.084966 1.164065 0.484913 6 1 0 -1.387092 1.163477 -1.183131 7 1 0 -2.080903 -1.170853 0.485204 8 1 0 -1.383374 -1.168057 -1.183030 9 1 0 0.164040 -2.449666 0.316375 10 1 0 0.155536 2.450041 0.316797 11 6 0 1.229154 0.673388 -0.303110 12 1 0 1.921755 1.278068 -0.900460 13 6 0 1.231527 -0.669186 -0.303280 14 1 0 1.926179 -1.271263 -0.900881 15 1 0 0.165593 1.100269 1.525237 16 1 0 0.169718 -1.100124 1.525146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610468 0.000000 3 C 2.586467 2.682639 0.000000 4 C 1.526243 2.586026 1.610904 0.000000 5 H 1.116747 2.219484 3.345541 2.193344 0.000000 6 H 1.117040 2.220735 3.344826 2.192311 1.808148 7 H 2.193344 3.344889 2.219756 1.116726 2.334922 8 H 2.192320 3.344539 2.220990 1.117019 2.951789 9 H 3.542524 3.793036 1.114917 2.251882 4.259752 10 H 2.251546 1.114938 3.793065 3.542212 2.588793 11 C 2.494092 1.483804 2.408961 2.875717 3.441677 12 H 3.308588 2.236292 3.440901 3.852057 4.240998 13 C 2.875817 2.409036 1.483772 2.494270 3.870554 14 H 3.852101 3.440954 2.236308 3.308846 4.892906 15 H 2.224106 1.120333 2.675385 2.881695 2.480194 16 H 2.882211 2.675501 1.120313 2.224405 3.360393 6 7 8 9 10 6 H 0.000000 7 H 2.951917 0.000000 8 H 2.331537 1.808193 0.000000 9 H 4.208245 2.589138 2.507035 0.000000 10 H 2.506936 4.259213 4.208130 4.899714 0.000000 11 C 2.803456 3.870290 3.315189 3.357335 2.166434 12 H 3.322875 4.892704 4.121559 4.297238 2.444332 13 C 3.315110 3.441740 2.803665 2.166475 3.357354 14 H 4.121333 4.241228 3.323161 2.444479 4.297210 15 H 3.122512 3.359525 3.857371 3.750118 1.811715 16 H 3.857760 2.480278 3.122648 1.811746 3.750197 11 12 13 14 15 11 C 0.000000 12 H 1.096431 0.000000 13 C 1.342576 2.150543 0.000000 14 H 2.150544 2.549335 1.096432 0.000000 15 H 2.157832 2.999953 2.758742 3.822286 0.000000 16 H 2.758672 3.822171 2.157844 3.000008 2.200397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785966 4.5166614 2.7110817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1165478584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000243 0.000000 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) = 0.221724587612E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.84D-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=6.23D-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 0.037022268 0.004413122 0.018178239 2 6 -0.034178272 -0.011809216 -0.018714055 3 6 -0.034359033 0.011766451 -0.018769404 4 6 0.037142137 -0.004365929 0.018215781 5 1 0.000921167 -0.001303167 0.000100678 6 1 0.000716146 -0.001509027 0.000816824 7 1 0.000919864 0.001301053 0.000100495 8 1 0.000712442 0.001507932 0.000818603 9 1 -0.002167702 0.000747513 -0.001645659 10 1 -0.002159049 -0.000750074 -0.001643015 11 6 -0.004000185 -0.000619918 -0.001393333 12 1 0.001726623 0.000963890 0.003640991 13 6 -0.004006664 0.000616184 -0.001377303 14 1 0.001732032 -0.000959553 0.003646420 15 1 -0.000010253 0.000732701 -0.000986012 16 1 -0.000011520 -0.000731962 -0.000989249 ------------------------------------------------------------------- Cartesian Forces: Max 0.037142137 RMS 0.011973988 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 = 0.000011092 at pt 19 Maximum DWI gradient std dev = 0.002412072 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49178 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242656 0.762524 -0.140976 2 6 0 0.112166 1.336626 0.423375 3 6 0 0.116958 -1.336417 0.423233 4 6 0 -1.240089 -0.766593 -0.140924 5 1 0 -2.079880 1.157099 0.486224 6 1 0 -1.383180 1.155162 -1.178931 7 1 0 -2.075821 -1.163905 0.486515 8 1 0 -1.379481 -1.159754 -1.178820 9 1 0 0.151902 -2.446052 0.306506 10 1 0 0.143448 2.446415 0.306944 11 6 0 1.227236 0.673115 -0.303631 12 1 0 1.932011 1.283605 -0.879652 13 6 0 1.229604 -0.668914 -0.303794 14 1 0 1.936463 -1.276777 -0.880041 15 1 0 0.165371 1.104820 1.519993 16 1 0 0.169486 -1.104669 1.519884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575953 0.000000 3 C 2.563677 2.673048 0.000000 4 C 1.529119 2.563310 1.576245 0.000000 5 H 1.118040 2.200284 3.323807 2.190698 0.000000 6 H 1.118598 2.199176 3.320439 2.188853 1.805030 7 H 2.190671 3.323241 2.200464 1.118027 2.321008 8 H 2.188834 3.320233 2.199343 1.118585 2.937812 9 H 3.527037 3.784691 1.116304 2.226750 4.242152 10 H 2.226523 1.116318 3.784712 3.526780 2.576366 11 C 2.476856 1.487334 2.408167 2.861280 3.434403 12 H 3.300860 2.238866 3.443319 3.848538 4.239916 13 C 2.861397 2.408243 1.487316 2.476984 3.861494 14 H 3.848605 3.443374 2.238901 3.301069 4.890955 15 H 2.204206 1.122113 2.676727 2.869869 2.472360 16 H 2.870368 2.676853 1.122100 2.204422 3.353162 6 7 8 9 10 6 H 0.000000 7 H 2.937948 0.000000 8 H 2.314919 1.805062 0.000000 9 H 4.187093 2.576636 2.491162 0.000000 10 H 2.491134 4.241675 4.187035 4.892474 0.000000 11 C 2.795137 3.861238 3.304593 3.355267 2.166100 12 H 3.331150 4.890750 4.126195 4.299547 2.441125 13 C 3.304506 3.434448 2.795338 2.166131 3.355296 14 H 4.125978 4.240122 3.331433 2.441261 4.299534 15 H 3.112031 3.352332 3.846875 3.752522 1.808824 16 H 3.847234 2.472400 3.112126 1.808840 3.752612 11 12 13 14 15 11 C 0.000000 12 H 1.095995 0.000000 13 C 1.342032 2.153444 0.000000 14 H 2.153446 2.560386 1.095996 0.000000 15 H 2.153957 2.985176 2.757703 3.816927 0.000000 16 H 2.757636 3.816821 2.153957 2.985208 2.209493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7109757 4.5784745 2.7318024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4566855801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000288 0.000000 0.000489 Rot= 1.000000 0.000000 0.000318 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) = -0.312322442966E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024578603 0.001072133 0.012981869 2 6 -0.022226550 -0.006648408 -0.014027035 3 6 -0.022366979 0.006638024 -0.014076339 4 6 0.024662576 -0.001058045 0.013010908 5 1 0.000785683 -0.001011616 0.000271505 6 1 0.000553594 -0.001242656 0.000622723 7 1 0.000785650 0.001008236 0.000271617 8 1 0.000551183 0.001240015 0.000624480 9 1 -0.001793692 0.000438280 -0.001574266 10 1 -0.001786464 -0.000439893 -0.001571723 11 6 -0.003297472 -0.000315848 -0.000745661 12 1 0.001479267 0.000727480 0.003276768 13 6 -0.003309764 0.000315508 -0.000731618 14 1 0.001482208 -0.000724344 0.003282086 15 1 -0.000047986 0.000780871 -0.000806014 16 1 -0.000049858 -0.000779737 -0.000809299 ------------------------------------------------------------------- Cartesian Forces: Max 0.024662576 RMS 0.008039133 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 = 0.000011334 at pt 19 Maximum DWI gradient std dev = 0.004268262 at pt 73 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 = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 3.74103 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227998 0.762318 -0.132578 2 6 0 0.098988 1.333542 0.413866 3 6 0 0.103689 -1.333331 0.413690 4 6 0 -1.225382 -0.766388 -0.132509 5 1 0 -2.073802 1.149309 0.489839 6 1 0 -1.379542 1.145061 -1.174313 7 1 0 -2.069741 -1.156154 0.490133 8 1 0 -1.375862 -1.149687 -1.174189 9 1 0 0.137066 -2.443647 0.291404 10 1 0 0.128669 2.443998 0.291864 11 6 0 1.225009 0.672893 -0.303814 12 1 0 1.946390 1.289852 -0.851144 13 6 0 1.227365 -0.668689 -0.303966 14 1 0 1.950863 -1.282995 -0.851486 15 1 0 0.165300 1.113166 1.513775 16 1 0 0.169398 -1.113000 1.513639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544600 0.000000 3 C 2.542350 2.666877 0.000000 4 C 1.528708 2.542082 1.544729 0.000000 5 H 1.119174 2.181910 3.303145 2.185641 0.000000 6 H 1.120120 2.178047 3.296082 2.182375 1.803169 7 H 2.185597 3.302694 2.181979 1.119171 2.305466 8 H 2.182334 3.295986 2.178108 1.120116 2.922583 9 H 3.510181 3.779365 1.117527 2.202082 4.223345 10 H 2.201986 1.117533 3.779376 3.510003 2.562478 11 C 2.460602 1.489780 2.407718 2.846979 3.426224 12 H 3.297176 2.239431 3.446222 3.847687 4.240276 13 C 2.847097 2.407788 1.489774 2.460672 3.851357 14 H 3.847764 3.446276 2.239477 3.297323 4.890111 15 H 2.185144 1.123728 2.683157 2.859540 2.462383 16 H 2.859993 2.683286 1.123723 2.185258 3.346364 6 7 8 9 10 6 H 0.000000 7 H 2.922729 0.000000 8 H 2.294751 1.803186 0.000000 9 H 4.162602 2.562641 2.472094 0.000000 10 H 2.472167 4.222962 4.162631 4.887652 0.000000 11 C 2.786466 3.851122 3.293004 3.354209 2.166474 12 H 3.344731 4.889916 4.134376 4.303264 2.437751 13 C 3.292895 3.426240 2.786653 2.166492 3.354246 14 H 4.134159 4.240434 3.344997 2.437861 4.303269 15 H 3.100544 3.345603 3.836774 3.761104 1.807076 16 H 3.837075 2.462350 3.100580 1.807076 3.761200 11 12 13 14 15 11 C 0.000000 12 H 1.095719 0.000000 13 C 1.341584 2.156916 0.000000 14 H 2.156921 2.572852 1.095719 0.000000 15 H 2.149524 2.965863 2.758110 3.811074 0.000000 16 H 2.758054 3.810984 2.149511 2.965862 2.226169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7429572 4.6394724 2.7500486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7909260718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000384 -0.000001 0.000670 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) = -0.640440824159E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-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=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010255258 -0.001487654 0.006954810 2 6 -0.009128481 -0.000741721 -0.008455316 3 6 -0.009193086 0.000750255 -0.008483019 4 6 0.010276821 0.001478289 0.006963191 5 1 0.000476059 -0.000587145 0.000383538 6 1 0.000177433 -0.000809866 0.000379003 7 1 0.000476099 0.000583241 0.000383746 8 1 0.000175555 0.000806127 0.000379811 9 1 -0.001160703 0.000080519 -0.001407021 10 1 -0.001156700 -0.000081521 -0.001405276 11 6 -0.001715526 0.000005339 0.000099312 12 1 0.001087986 0.000297835 0.002589610 13 6 -0.001730331 0.000000332 0.000109697 14 1 0.001087808 -0.000295766 0.002594136 15 1 0.000036537 0.000891838 -0.000541974 16 1 0.000035272 -0.000890102 -0.000544249 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276821 RMS 0.003703336 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 = 0.000009351 at pt 33 Maximum DWI gradient std dev = 0.010646473 at pt 37 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 = 0.24804 NET REACTION COORDINATE UP TO THIS POINT = 3.98906 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220006 0.759848 -0.124287 2 6 0 0.091044 1.336568 0.402251 3 6 0 0.095688 -1.336341 0.402047 4 6 0 -1.217390 -0.763947 -0.124219 5 1 0 -2.068050 1.142416 0.499126 6 1 0 -1.382364 1.134290 -1.168714 7 1 0 -2.063999 -1.149326 0.499416 8 1 0 -1.378725 -1.138993 -1.168588 9 1 0 0.121380 -2.445768 0.262564 10 1 0 0.113015 2.446109 0.263042 11 6 0 1.223899 0.672754 -0.302068 12 1 0 1.969913 1.294047 -0.810630 13 6 0 1.226229 -0.668533 -0.302206 14 1 0 1.974379 -1.287138 -0.810908 15 1 0 0.167686 1.134643 1.506065 16 1 0 0.171781 -1.134435 1.505902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526008 0.000000 3 C 2.530235 2.672913 0.000000 4 C 1.523797 2.530086 1.526029 0.000000 5 H 1.119902 2.169969 3.291720 2.178624 0.000000 6 H 1.121336 2.163279 3.279626 2.172899 1.803308 7 H 2.178595 3.291401 2.169955 1.119903 2.291746 8 H 2.172867 3.279658 2.163270 1.121336 2.908825 9 H 3.496419 3.785037 1.118456 2.184131 4.210063 10 H 2.184135 1.118456 3.785043 3.496342 2.551939 11 C 2.451911 1.489992 2.409377 2.838245 3.420442 12 H 3.306361 2.236747 3.449963 3.855568 4.247775 13 C 2.838309 2.409426 1.489988 2.451950 3.843689 14 H 3.855606 3.450006 2.236774 3.306458 4.894911 15 H 2.173525 1.124746 2.707360 2.860228 2.452040 16 H 2.860576 2.707475 1.124746 2.173557 3.348804 6 7 8 9 10 6 H 0.000000 7 H 2.908984 0.000000 8 H 2.273286 1.803315 0.000000 9 H 4.138432 2.552007 2.450750 0.000000 10 H 2.450908 4.209800 4.138576 4.891885 0.000000 11 C 2.785085 3.843517 3.287390 3.355523 2.167534 12 H 3.375131 4.894766 4.154660 4.307556 2.434767 13 C 3.287212 3.420433 2.785272 2.167539 3.355554 14 H 4.154403 4.247874 3.375380 2.434825 4.307573 15 H 3.091455 3.348175 3.835958 3.790486 1.807772 16 H 3.836151 2.451927 3.091438 1.807768 3.790574 11 12 13 14 15 11 C 0.000000 12 H 1.095983 0.000000 13 C 1.341288 2.159463 0.000000 14 H 2.159471 2.581189 1.095983 0.000000 15 H 2.144358 2.939474 2.764380 3.807562 0.000000 16 H 2.764352 3.807509 2.144337 2.939437 2.269082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610881 4.6803836 2.7535239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9775787668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000545 -0.000001 0.000813 Rot= 1.000000 0.000000 0.000450 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) = -0.789588711649E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000379261 -0.000959581 0.002590909 2 6 -0.000996393 0.002921437 -0.004419100 3 6 -0.000998605 -0.002915063 -0.004423509 4 6 0.000364477 0.000944356 0.002584359 5 1 0.000138551 -0.000136006 0.000390716 6 1 -0.000308143 -0.000264418 0.000223273 7 1 0.000137620 0.000134176 0.000390340 8 1 -0.000309882 0.000261580 0.000222908 9 1 -0.000356461 -0.000063956 -0.001100819 10 1 -0.000356432 0.000063452 -0.001100760 11 6 0.000639144 0.000270186 0.001180389 12 1 0.000406206 -0.000295501 0.001501158 13 6 0.000630380 -0.000259098 0.001185236 14 1 0.000403439 0.000296783 0.001503541 15 1 0.000112934 0.000976020 -0.000364059 16 1 0.000113904 -0.000974368 -0.000364581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423509 RMS 0.001354376 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 = 0.000002181 at pt 32 Maximum DWI gradient std dev = 0.033497033 at pt 37 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 = 0.23857 NET REACTION COORDINATE UP TO THIS POINT = 4.22763 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221381 0.758665 -0.117956 2 6 0 0.089337 1.345328 0.390045 3 6 0 0.093985 -1.345089 0.389835 4 6 0 -1.218794 -0.762805 -0.117903 5 1 0 -2.064502 1.140019 0.513465 6 1 0 -1.397273 1.129401 -1.162007 7 1 0 -2.060481 -1.146962 0.513735 8 1 0 -1.393678 -1.134187 -1.161894 9 1 0 0.114731 -2.451745 0.225239 10 1 0 0.106337 2.452084 0.225706 11 6 0 1.226445 0.672617 -0.296788 12 1 0 1.991563 1.291512 -0.779072 13 6 0 1.228754 -0.668366 -0.296915 14 1 0 1.995994 -1.284537 -0.779317 15 1 0 0.170745 1.167598 1.497931 16 1 0 0.174893 -1.167346 1.497756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523227 0.000000 3 C 2.532553 2.690421 0.000000 4 C 1.521472 2.532477 1.523235 0.000000 5 H 1.120257 2.167120 3.293952 2.175911 0.000000 6 H 1.121795 2.159977 3.279507 2.168513 1.803472 7 H 2.175899 3.293710 2.167102 1.120259 2.286985 8 H 2.168498 3.279610 2.159973 1.121796 2.903247 9 H 3.494240 3.800732 1.119021 2.179118 4.211045 10 H 2.179130 1.119020 3.800739 3.494217 2.552815 11 C 2.455858 1.489058 2.413515 2.841062 3.421302 12 H 3.323253 2.233426 3.452363 3.868302 4.259726 13 C 2.841057 2.413534 1.489054 2.455902 3.843502 14 H 3.868278 3.452381 2.233432 3.323332 4.902794 15 H 2.171711 1.125000 2.747247 2.875447 2.442594 16 H 2.875696 2.747339 1.125001 2.171721 3.362686 6 7 8 9 10 6 H 0.000000 7 H 2.903408 0.000000 8 H 2.263591 1.803475 0.000000 9 H 4.127374 2.552888 2.436266 0.000000 10 H 2.436407 4.210842 4.127568 4.903837 0.000000 11 C 2.800206 3.843396 3.298180 3.357091 2.166598 12 H 3.414254 4.902710 4.182155 4.306172 2.431169 13 C 3.297934 3.421297 2.800415 2.166595 3.357106 14 H 4.181843 4.259800 3.414505 2.431185 4.306183 15 H 3.087945 3.362172 3.849714 3.836994 1.809035 16 H 3.849817 2.442460 3.087920 1.809032 3.837068 11 12 13 14 15 11 C 0.000000 12 H 1.095918 0.000000 13 C 1.340984 2.157655 0.000000 14 H 2.157658 2.576053 1.095918 0.000000 15 H 2.140216 2.918129 2.776980 3.811870 0.000000 16 H 2.776979 3.811852 2.140198 2.918082 2.334948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545235 4.6840763 2.7366601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9131224566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000274 0.000000 0.000300 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) = -0.874403118016E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679237 -0.000074685 0.001647751 2 6 -0.000284846 0.002617474 -0.003400494 3 6 -0.000281002 -0.002615220 -0.003401312 4 6 -0.000684911 0.000065146 0.001643816 5 1 0.000111631 -0.000046923 0.000345406 6 1 -0.000405964 -0.000084589 0.000221365 7 1 0.000110943 0.000046593 0.000344860 8 1 -0.000406648 0.000082804 0.000221087 9 1 -0.000097291 0.000061688 -0.000858254 10 1 -0.000097389 -0.000062001 -0.000858616 11 6 0.001095305 0.000129663 0.001666705 12 1 0.000230775 -0.000236994 0.000739370 13 6 0.001091409 -0.000121685 0.001668549 14 1 0.000229318 0.000237803 0.000739922 15 1 0.000032945 0.000864232 -0.000360123 16 1 0.000034962 -0.000863307 -0.000360033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401312 RMS 0.001085907 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 = 0.000000944 at pt 46 Maximum DWI gradient std dev = 0.031812457 at pt 35 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 = 0.24687 NET REACTION COORDINATE UP TO THIS POINT = 4.47450 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224112 0.758336 -0.112128 2 6 0 0.088292 1.354415 0.377474 3 6 0 0.092957 -1.354172 0.377264 4 6 0 -1.221539 -0.762504 -0.112086 5 1 0 -2.060421 1.138231 0.529784 6 1 0 -1.416130 1.126902 -1.154353 7 1 0 -2.056421 -1.145183 0.530031 8 1 0 -1.412549 -1.131762 -1.154251 9 1 0 0.111257 -2.457081 0.186287 10 1 0 0.102836 2.457421 0.186738 11 6 0 1.230212 0.672413 -0.290033 12 1 0 2.008734 1.287779 -0.755470 13 6 0 1.232509 -0.668139 -0.290156 14 1 0 2.013135 -1.280748 -0.755705 15 1 0 0.171986 1.203088 1.489237 16 1 0 0.176225 -1.202808 1.489055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522309 0.000000 3 C 2.537098 2.708590 0.000000 4 C 1.520842 2.537059 1.522312 0.000000 5 H 1.120617 2.164925 3.297328 2.174515 0.000000 6 H 1.122028 2.159060 3.283127 2.166573 1.803208 7 H 2.174509 3.297128 2.164911 1.120618 2.283418 8 H 2.166565 3.283258 2.159063 1.122027 2.899756 9 H 3.494448 3.816357 1.119471 2.176456 4.214314 10 H 2.176465 1.119470 3.816364 3.494449 2.556877 11 C 2.462263 1.488178 2.417784 2.846355 3.423062 12 H 3.338486 2.230718 3.454445 3.879724 4.269925 13 C 2.846316 2.417786 1.488176 2.462308 3.844303 14 H 3.879668 3.454446 2.230716 3.338553 4.908951 15 H 2.170544 1.125132 2.789679 2.893043 2.430719 16 H 2.893236 2.789754 1.125132 2.170544 3.376869 6 7 8 9 10 6 H 0.000000 7 H 2.899912 0.000000 8 H 2.258667 1.803207 0.000000 9 H 4.120092 2.556963 2.423943 0.000000 10 H 2.424059 4.214142 4.120301 4.914509 0.000000 11 C 2.820768 3.844232 3.314530 3.357481 2.164380 12 H 3.451764 4.908900 4.209321 4.302476 2.426575 13 C 3.314256 3.423059 2.820982 2.164374 3.357486 14 H 4.208985 4.269986 3.452007 2.426572 4.302481 15 H 3.084880 3.376426 3.866563 3.885641 1.809595 16 H 3.866619 2.430587 3.084853 1.809593 3.885703 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 C 1.340555 2.155147 0.000000 14 H 2.155147 2.568530 1.096085 0.000000 15 H 2.137116 2.901642 2.791495 3.820869 0.000000 16 H 2.791505 3.820864 2.137100 2.901596 2.405900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7437945 4.6810035 2.7169823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8070597038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000004 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941329973207E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582340 0.000007091 0.001232817 2 6 -0.000183609 0.002028219 -0.002663007 3 6 -0.000178477 -0.002027295 -0.002663076 4 6 -0.000583817 -0.000011696 0.001230672 5 1 0.000119896 -0.000045864 0.000270295 6 1 -0.000337434 -0.000057568 0.000215222 7 1 0.000119477 0.000045890 0.000269922 8 1 -0.000337571 0.000056350 0.000214992 9 1 -0.000058139 0.000129094 -0.000674777 10 1 -0.000057810 -0.000129384 -0.000675041 11 6 0.000852835 0.000068978 0.001505897 12 1 0.000185713 -0.000133908 0.000468685 13 6 0.000851372 -0.000064830 0.001506464 14 1 0.000185050 0.000134445 0.000468768 15 1 0.000001374 0.000712400 -0.000353982 16 1 0.000003481 -0.000711921 -0.000353852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663076 RMS 0.000859401 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031330543 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72386 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226785 0.758073 -0.106391 2 6 0 0.087314 1.363386 0.364824 3 6 0 0.092004 -1.363141 0.364615 4 6 0 -1.224215 -0.762258 -0.106358 5 1 0 -2.055821 1.136332 0.546425 6 1 0 -1.435390 1.124796 -1.146267 7 1 0 -2.051833 -1.143284 0.546650 8 1 0 -1.431808 -1.129722 -1.146175 9 1 0 0.108165 -2.461502 0.146532 10 1 0 0.099726 2.461840 0.146969 11 6 0 1.233985 0.672194 -0.282907 12 1 0 2.024215 1.284178 -0.733667 13 6 0 1.236276 -0.667905 -0.283028 14 1 0 2.028596 -1.277098 -0.733899 15 1 0 0.172681 1.239866 1.479989 16 1 0 0.177032 -1.239566 1.479801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521612 0.000000 3 C 2.541771 2.726530 0.000000 4 C 1.520333 2.541748 1.521614 0.000000 5 H 1.120960 2.162766 3.300541 2.173094 0.000000 6 H 1.122205 2.158460 3.287176 2.164943 1.802852 7 H 2.173092 3.300364 2.162756 1.120961 2.279620 8 H 2.164937 3.287314 2.158465 1.122204 2.896427 9 H 3.494528 3.831169 1.119919 2.174079 4.217483 10 H 2.174085 1.119918 3.831176 3.494539 2.561820 11 C 2.468587 1.487332 2.421981 2.851590 3.424330 12 H 3.352501 2.228126 3.456582 3.890207 4.278690 13 C 2.851540 2.421976 1.487331 2.468629 3.844628 14 H 3.890141 3.456578 2.228122 3.352559 4.913893 15 H 2.169616 1.125228 2.833057 2.911411 2.418364 16 H 2.911575 2.833122 1.125229 2.169612 3.391418 6 7 8 9 10 6 H 0.000000 7 H 2.896577 0.000000 8 H 2.254521 1.802851 0.000000 9 H 4.112836 2.561911 2.411689 0.000000 10 H 2.411790 4.217331 4.113045 4.923349 0.000000 11 C 2.841795 3.844571 3.331454 3.357371 2.161983 12 H 3.487766 4.913853 4.235702 4.298385 2.421997 13 C 3.331179 3.424327 2.842001 2.161977 3.357372 14 H 4.235368 4.278740 3.487992 2.421988 4.298387 15 H 3.081616 3.391016 3.884079 3.934767 1.809831 16 H 3.884115 2.418240 3.081587 1.809828 3.934822 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 C 1.340101 2.152801 0.000000 14 H 2.152799 2.561280 1.096437 0.000000 15 H 2.134577 2.886246 2.806965 3.831557 0.000000 16 H 2.806976 3.831554 2.134563 2.886203 2.479435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322468 4.6779082 2.6977754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6997717737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000067 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993768086187E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405492 0.000031545 0.000940390 2 6 -0.000127089 0.001563487 -0.002018721 3 6 -0.000122266 -0.001563113 -0.002018634 4 6 -0.000405394 -0.000033665 0.000939148 5 1 0.000109838 -0.000039531 0.000194875 6 1 -0.000249499 -0.000047965 0.000190496 7 1 0.000109563 0.000039674 0.000194634 8 1 -0.000249480 0.000047138 0.000190274 9 1 -0.000041583 0.000176264 -0.000509242 10 1 -0.000040999 -0.000176492 -0.000509408 11 6 0.000597969 0.000070208 0.001198508 12 1 0.000119257 -0.000099795 0.000350940 13 6 0.000597763 -0.000068101 0.001198742 14 1 0.000118874 0.000100099 0.000350965 15 1 -0.000006649 0.000570786 -0.000346536 16 1 -0.000004812 -0.000570539 -0.000346434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018721 RMS 0.000658902 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041498881 at pt 48 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97330 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229201 0.757836 -0.100661 2 6 0 0.086367 1.372314 0.352202 3 6 0 0.091085 -1.372068 0.351993 4 6 0 -1.226630 -0.762033 -0.100635 5 1 0 -2.050937 1.134461 0.562780 6 1 0 -1.454133 1.122696 -1.137978 7 1 0 -2.046957 -1.141409 0.562984 8 1 0 -1.450543 -1.127681 -1.137894 9 1 0 0.105200 -2.465075 0.106334 10 1 0 0.096749 2.465411 0.106762 11 6 0 1.237479 0.671975 -0.275676 12 1 0 2.038664 1.280664 -0.712264 13 6 0 1.239768 -0.667674 -0.275795 14 1 0 2.043030 -1.273541 -0.712494 15 1 0 0.173288 1.277675 1.470143 16 1 0 0.177761 -1.277362 1.469949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520982 0.000000 3 C 2.546477 2.744387 0.000000 4 C 1.519871 2.546460 1.520983 0.000000 5 H 1.121272 2.160784 3.303843 2.171702 0.000000 6 H 1.122383 2.157796 3.291134 2.163340 1.802469 7 H 2.171700 3.303680 2.160775 1.121273 2.275873 8 H 2.163335 3.291269 2.157802 1.122383 2.893104 9 H 3.494371 3.845304 1.120362 2.171857 4.220655 10 H 2.171861 1.120361 3.845312 3.494387 2.567478 11 C 2.474370 1.486528 2.426170 2.856370 3.424994 12 H 3.365464 2.225523 3.458713 3.899852 4.286251 13 C 2.856319 2.426163 1.486526 2.474409 3.844430 14 H 3.899786 3.458708 2.225518 3.365515 4.917862 15 H 2.169016 1.125302 2.877179 2.930447 2.406449 16 H 2.930596 2.877238 1.125303 2.169012 3.406896 6 7 8 9 10 6 H 0.000000 7 H 2.893248 0.000000 8 H 2.250379 1.802467 0.000000 9 H 4.105110 2.567568 2.399389 0.000000 10 H 2.399479 4.220518 4.105313 4.930493 0.000000 11 C 2.862078 3.844376 3.347782 3.356943 2.159615 12 H 3.522189 4.917824 4.260968 4.294059 2.417739 13 C 3.347519 3.424987 2.862271 2.159610 3.356943 14 H 4.260650 4.286292 3.522399 2.417729 4.294060 15 H 3.078118 3.406522 3.901848 3.984067 1.809802 16 H 3.901877 2.406334 3.078088 1.809799 3.984118 11 12 13 14 15 11 C 0.000000 12 H 1.096818 0.000000 13 C 1.339651 2.150526 0.000000 14 H 2.150525 2.554209 1.096819 0.000000 15 H 2.132430 2.870982 2.823130 3.842986 0.000000 16 H 2.823140 3.842982 2.132416 2.870941 2.555042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197753 4.6759070 2.6793664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5954462341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103352361422E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-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=3.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255509 0.000048557 0.000699904 2 6 -0.000080255 0.001181305 -0.001468331 3 6 -0.000076343 -0.001181138 -0.001468259 4 6 -0.000255021 -0.000049561 0.000699117 5 1 0.000094634 -0.000031765 0.000132371 6 1 -0.000173164 -0.000040304 0.000161867 7 1 0.000094426 0.000031937 0.000132225 8 1 -0.000173141 0.000039744 0.000161667 9 1 -0.000028746 0.000209942 -0.000363272 10 1 -0.000028025 -0.000210098 -0.000363376 11 6 0.000390994 0.000080057 0.000909667 12 1 0.000060083 -0.000081208 0.000266409 13 6 0.000391261 -0.000078933 0.000909892 14 1 0.000059809 0.000081342 0.000266457 15 1 -0.000011224 0.000441178 -0.000338201 16 1 -0.000009778 -0.000441055 -0.000338136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468331 RMS 0.000489624 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057165107 at pt 48 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22275 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231346 0.757628 -0.094917 2 6 0 0.085449 1.381211 0.339606 3 6 0 0.090197 -1.380965 0.339399 4 6 0 -1.228773 -0.761833 -0.094897 5 1 0 -2.045813 1.132645 0.578804 6 1 0 -1.472270 1.120548 -1.129526 7 1 0 -2.041839 -1.139586 0.578989 8 1 0 -1.468672 -1.125588 -1.129450 9 1 0 0.102354 -2.467790 0.065801 10 1 0 0.093895 2.468124 0.066222 11 6 0 1.240666 0.671758 -0.268370 12 1 0 2.052226 1.277208 -0.691050 13 6 0 1.242955 -0.667449 -0.268486 14 1 0 2.056581 -1.270044 -0.691274 15 1 0 0.173854 1.316354 1.459614 16 1 0 0.178455 -1.316031 1.459415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520400 0.000000 3 C 2.551212 2.762180 0.000000 4 C 1.519462 2.551197 1.520401 0.000000 5 H 1.121559 2.158999 3.307278 2.170362 0.000000 6 H 1.122574 2.157031 3.294937 2.161737 1.802079 7 H 2.170361 3.307125 2.158992 1.121560 2.272234 8 H 2.161732 3.295066 2.157037 1.122573 2.889782 9 H 3.493981 3.858764 1.120800 2.169795 4.223852 10 H 2.169799 1.120799 3.858773 3.493999 2.573829 11 C 2.479577 1.485760 2.430357 2.860665 3.425064 12 H 3.377452 2.222899 3.460819 3.908713 4.292709 13 C 2.860618 2.430351 1.485759 2.479613 3.843727 14 H 3.908652 3.460813 2.222894 3.377499 4.920940 15 H 2.168716 1.125362 2.921884 2.950038 2.395099 16 H 2.950178 2.921941 1.125363 2.168712 3.423282 6 7 8 9 10 6 H 0.000000 7 H 2.889920 0.000000 8 H 2.246139 1.802077 0.000000 9 H 4.096879 2.573917 2.387101 0.000000 10 H 2.387184 4.223726 4.097074 4.935921 0.000000 11 C 2.881497 3.843674 3.363396 3.356217 2.157305 12 H 3.555120 4.920900 4.285131 4.289503 2.413877 13 C 3.363149 3.425055 2.881679 2.157301 3.356217 14 H 4.284833 4.292742 3.555317 2.413869 4.289504 15 H 3.074363 3.422928 3.919723 4.033308 1.809560 16 H 3.919748 2.394992 3.074332 1.809558 4.033357 11 12 13 14 15 11 C 0.000000 12 H 1.097204 0.000000 13 C 1.339210 2.148295 0.000000 14 H 2.148293 2.547256 1.097204 0.000000 15 H 2.130614 2.855725 2.839856 3.854923 0.000000 16 H 2.839867 3.854920 2.130602 2.855685 2.632389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064186 4.6750977 2.6617520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4945057865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106245747574E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143728 0.000061381 0.000496023 2 6 -0.000042060 0.000854391 -0.001004134 3 6 -0.000039159 -0.000854288 -0.001004108 4 6 -0.000143243 -0.000061859 0.000495531 5 1 0.000080020 -0.000025174 0.000081748 6 1 -0.000111460 -0.000033260 0.000135909 7 1 0.000079848 0.000025347 0.000081671 8 1 -0.000111466 0.000032892 0.000135744 9 1 -0.000018186 0.000235177 -0.000235185 10 1 -0.000017381 -0.000235275 -0.000235255 11 6 0.000234543 0.000089820 0.000658624 12 1 0.000013495 -0.000066738 0.000197113 13 6 0.000234934 -0.000089218 0.000658836 14 1 0.000013266 0.000066748 0.000197172 15 1 -0.000015239 0.000322207 -0.000329864 16 1 -0.000014184 -0.000322152 -0.000329827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004134 RMS 0.000348807 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081959353 at pt 48 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47220 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233267 0.757445 -0.089153 2 6 0 0.084557 1.390007 0.327005 3 6 0 0.089333 -1.389762 0.326799 4 6 0 -1.230692 -0.761657 -0.089138 5 1 0 -2.040436 1.130878 0.594598 6 1 0 -1.489935 1.118378 -1.120884 7 1 0 -2.036468 -1.137810 0.594766 8 1 0 -1.486330 -1.123472 -1.120815 9 1 0 0.099631 -2.469573 0.025048 10 1 0 0.091168 2.469905 0.025465 11 6 0 1.243601 0.671548 -0.260988 12 1 0 2.065037 1.273826 -0.669893 13 6 0 1.245890 -0.667231 -0.261102 14 1 0 2.069383 -1.266624 -0.670111 15 1 0 0.174361 1.355606 1.448304 16 1 0 0.179090 -1.355277 1.448100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519862 0.000000 3 C 2.555931 2.779772 0.000000 4 C 1.519104 2.555917 1.519863 0.000000 5 H 1.121824 2.157394 3.310779 2.169071 0.000000 6 H 1.122773 2.156198 3.298581 2.160148 1.801690 7 H 2.169070 3.310634 2.157387 1.121825 2.268691 8 H 2.160143 3.298703 2.156203 1.122773 2.886480 9 H 3.493323 3.871403 1.121228 2.167896 4.226999 10 H 2.167899 1.121227 3.871412 3.493342 2.580822 11 C 2.484307 1.485027 2.434507 2.864565 3.424604 12 H 3.388616 2.220272 3.462874 3.916924 4.298172 13 C 2.864522 2.434500 1.485026 2.484340 3.842572 14 H 3.916869 3.462869 2.220267 3.388659 4.923222 15 H 2.168637 1.125415 2.966824 2.969967 2.384249 16 H 2.970100 2.966879 1.125416 2.168633 3.440309 6 7 8 9 10 6 H 0.000000 7 H 2.886613 0.000000 8 H 2.241852 1.801687 0.000000 9 H 4.088187 2.580909 2.374924 0.000000 10 H 2.375001 4.226883 4.088376 4.939485 0.000000 11 C 2.900224 3.842518 3.378450 3.355163 2.155052 12 H 3.586835 4.923179 4.308431 4.284717 2.410454 13 C 3.378219 3.424592 2.900395 2.155047 3.355164 14 H 4.308152 4.298200 3.587021 2.410447 4.284718 15 H 3.070323 3.439973 3.937524 4.082063 1.809159 16 H 3.937549 2.384150 3.070291 1.809156 4.082112 11 12 13 14 15 11 C 0.000000 12 H 1.097588 0.000000 13 C 1.338780 2.146116 0.000000 14 H 2.146114 2.540454 1.097589 0.000000 15 H 2.129059 2.840441 2.856941 3.867154 0.000000 16 H 2.856954 3.867153 2.129047 2.840402 2.710887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925257 4.6752158 2.6448944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3971512864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108217840605E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-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 -0.000064456 0.000070939 0.000322030 2 6 -0.000011307 0.000573643 -0.000613693 3 6 -0.000009324 -0.000573549 -0.000613707 4 6 -0.000064053 -0.000071123 0.000321774 5 1 0.000067107 -0.000019935 0.000040187 6 1 -0.000061870 -0.000026961 0.000113716 7 1 0.000066966 0.000020103 0.000040165 8 1 -0.000061906 0.000026744 0.000113593 9 1 -0.000009544 0.000252441 -0.000123427 10 1 -0.000008682 -0.000252497 -0.000123481 11 6 0.000119501 0.000098453 0.000441448 12 1 -0.000022754 -0.000054909 0.000139567 13 6 0.000119904 -0.000098183 0.000441579 14 1 -0.000022954 0.000054820 0.000139615 15 1 -0.000018664 0.000213599 -0.000319692 16 1 -0.000017965 -0.000213585 -0.000319675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613707 RMS 0.000233781 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124588204 at pt 72 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72166 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235026 0.757283 -0.083360 2 6 0 0.083682 1.398612 0.314356 3 6 0 0.088488 -1.398367 0.314150 4 6 0 -1.232449 -0.761503 -0.083348 5 1 0 -2.034782 1.129152 0.610291 6 1 0 -1.507308 1.116222 -1.112001 7 1 0 -2.030819 -1.136071 0.610448 8 1 0 -1.503700 -1.121372 -1.111936 9 1 0 0.097037 -2.470343 -0.015814 10 1 0 0.088572 2.470674 -0.015399 11 6 0 1.246357 0.671342 -0.253525 12 1 0 2.077240 1.270551 -0.648641 13 6 0 1.248646 -0.667018 -0.253636 14 1 0 2.081576 -1.263312 -0.648854 15 1 0 0.174783 1.395102 1.436127 16 1 0 0.179645 -1.394769 1.435917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519365 0.000000 3 C 2.560573 2.796983 0.000000 4 C 1.518788 2.560559 1.519367 0.000000 5 H 1.122073 2.155940 3.314262 2.167821 0.000000 6 H 1.122977 2.155339 3.302064 2.158593 1.801301 7 H 2.167821 3.314121 2.155934 1.122073 2.265226 8 H 2.158588 3.302183 2.155345 1.122977 2.883222 9 H 3.492353 3.883041 1.121642 2.166156 4.230015 10 H 2.166158 1.121642 3.883051 3.492375 2.588398 11 C 2.488695 1.484326 2.438568 2.868184 3.423688 12 H 3.399131 2.217665 3.464856 3.924645 4.302747 13 C 2.868145 2.438561 1.484325 2.488726 3.841028 14 H 3.924594 3.464851 2.217660 3.399172 4.924808 15 H 2.168690 1.125470 3.011603 2.989992 2.373798 16 H 2.990121 3.011658 1.125471 2.168687 3.457676 6 7 8 9 10 6 H 0.000000 7 H 2.883352 0.000000 8 H 2.237596 1.801299 0.000000 9 H 4.079093 2.588486 2.362958 0.000000 10 H 2.363030 4.229907 4.079279 4.941025 0.000000 11 C 2.918487 3.840973 3.393156 3.353749 2.152850 12 H 3.617665 4.924762 4.331174 4.279715 2.407507 13 C 3.392936 3.423674 2.918651 2.152846 3.353750 14 H 4.330909 4.302769 3.617845 2.407501 4.279717 15 H 3.065969 3.457349 3.955070 4.129873 1.808651 16 H 3.955094 2.373704 3.065935 1.808648 4.129923 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 C 1.338362 2.144007 0.000000 14 H 2.144006 2.533866 1.097969 0.000000 15 H 2.127680 2.825086 2.874164 3.879455 0.000000 16 H 2.874179 3.879456 2.127669 2.825048 2.789875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785297 4.6758958 2.6287512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3035319338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109404058288E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007811 0.000078128 0.000172166 2 6 0.000013737 0.000336703 -0.000282609 3 6 0.000014921 -0.000336618 -0.000282658 4 6 -0.000007486 -0.000078129 0.000172119 5 1 0.000055843 -0.000015844 0.000005090 6 1 -0.000021146 -0.000021585 0.000094859 7 1 0.000055747 0.000016009 0.000005105 8 1 -0.000021206 0.000021495 0.000094798 9 1 -0.000002523 0.000262257 -0.000026277 10 1 -0.000001633 -0.000262270 -0.000026324 11 6 0.000033621 0.000106075 0.000252301 12 1 -0.000051782 -0.000045547 0.000091008 13 6 0.000034010 -0.000106030 0.000252335 14 1 -0.000051955 0.000045370 0.000091036 15 1 -0.000021356 0.000116059 -0.000306470 16 1 -0.000020981 -0.000116072 -0.000306479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336703 RMS 0.000145623 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 = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210341690 at pt 94 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97113 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236671 0.757140 -0.077535 2 6 0 0.082820 1.406955 0.301624 3 6 0 0.087654 -1.406713 0.301414 4 6 0 -1.234095 -0.761365 -0.077517 5 1 0 -2.028827 1.127466 0.625970 6 1 0 -1.524521 1.114108 -1.102840 7 1 0 -2.024860 -1.134359 0.626145 8 1 0 -1.520933 -1.119324 -1.102760 9 1 0 0.094574 -2.470044 -0.056713 10 1 0 0.086112 2.470376 -0.056287 11 6 0 1.248988 0.671143 -0.245974 12 1 0 2.088936 1.267408 -0.627171 13 6 0 1.251277 -0.666810 -0.246086 14 1 0 2.093262 -1.260130 -0.627384 15 1 0 0.175102 1.434572 1.423027 16 1 0 0.180102 -1.434244 1.422806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518907 0.000000 3 C 2.565092 2.813672 0.000000 4 C 1.518507 2.565078 1.518909 0.000000 5 H 1.122307 2.154615 3.317664 2.166605 0.000000 6 H 1.123180 2.154489 3.305385 2.157089 1.800913 7 H 2.166605 3.317515 2.154610 1.122308 2.261828 8 H 2.157083 3.305511 2.154495 1.123180 2.880022 9 H 3.491041 3.893542 1.122041 2.164574 4.232844 10 H 2.164574 1.122040 3.893555 3.491066 2.596507 11 C 2.492844 1.483655 2.442502 2.871613 3.422366 12 H 3.409125 2.215093 3.466744 3.931993 4.306497 13 C 2.871573 2.442495 1.483654 2.492876 3.839139 14 H 3.931942 3.466739 2.215088 3.409168 4.925762 15 H 2.168802 1.125532 3.055906 3.009918 2.363666 16 H 3.010056 3.055966 1.125534 2.168799 3.475151 6 7 8 9 10 6 H 0.000000 7 H 2.880162 0.000000 8 H 2.233435 1.800911 0.000000 9 H 4.069643 2.596604 2.351281 0.000000 10 H 2.351356 4.232733 4.069845 4.940427 0.000000 11 C 2.936458 3.839077 3.407685 3.351947 2.150698 12 H 3.647853 4.925708 4.353599 4.274512 2.405066 13 C 3.407455 3.422348 2.936632 2.150693 3.351950 14 H 4.353322 4.306516 3.648042 2.405060 4.274515 15 H 3.061277 3.474803 3.972218 4.176379 1.808088 16 H 3.972244 2.363569 3.061238 1.808086 4.176435 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 C 1.337955 2.141984 0.000000 14 H 2.141982 2.527542 1.098342 0.000000 15 H 2.126410 2.809629 2.891349 3.891650 0.000000 16 H 2.891367 3.891655 2.126399 2.809587 2.868820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768510 4.6647649 2.6132923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2137597797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = -0.109917161440E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033958 0.000083558 0.000041774 2 6 0.000034503 0.000140763 0.000001836 3 6 0.000034959 -0.000140732 0.000001782 4 6 0.000034203 -0.000083558 0.000041936 5 1 0.000045782 -0.000012622 -0.000025265 6 1 0.000013171 -0.000017121 0.000078477 7 1 0.000045837 0.000012823 -0.000025305 8 1 0.000013128 0.000017178 0.000078616 9 1 0.000003123 0.000265960 0.000058290 10 1 0.000004037 -0.000265816 0.000058211 11 6 -0.000032656 0.000112802 0.000086125 12 1 -0.000075527 -0.000038285 0.000049084 13 6 -0.000032289 -0.000112935 0.000086105 14 1 -0.000075661 0.000038021 0.000049086 15 1 -0.000023323 0.000029881 -0.000290293 16 1 -0.000023248 -0.000029918 -0.000290459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290459 RMS 0.000098128 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 = 0.000000424 at pt 151 Maximum DWI gradient std dev = 0.448106104 at pt 178 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22064 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000839 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498767 0.682202 -0.254523 2 6 0 0.370831 1.419258 0.520490 3 6 0 0.376137 -1.418312 0.520468 4 6 0 -1.496610 -0.686985 -0.254528 5 1 0 -2.018215 1.241413 0.538113 6 1 0 -1.317451 1.242613 -1.183291 7 1 0 -2.013567 -1.247820 0.538516 8 1 0 -1.313318 -1.246930 -1.183123 9 1 0 0.253898 -2.500549 0.376676 10 1 0 0.245161 2.501156 0.376996 11 6 0 1.225686 0.705791 -0.280480 12 1 0 1.808417 1.223369 -1.059688 13 6 0 1.228128 -0.701629 -0.280773 14 1 0 1.812081 -1.216824 -1.060642 15 1 0 0.046641 1.042793 1.502929 16 1 0 0.050630 -1.043100 1.502936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153901 0.000000 3 C 2.920279 2.837575 0.000000 4 C 1.369188 2.919631 2.154679 0.000000 5 H 1.100370 2.395721 3.578739 2.149202 0.000000 6 H 1.099794 2.405071 3.584907 2.148964 1.858576 7 H 2.149166 3.577566 2.395846 1.100317 2.489237 8 H 2.149009 3.584301 2.405380 1.099738 3.106668 9 H 3.687838 3.924187 1.098570 2.598405 4.380735 10 H 2.597825 1.098584 3.924279 3.687388 2.595339 11 C 2.724679 1.371629 2.423854 3.058006 3.388198 12 H 3.446537 2.145225 3.395114 3.901402 4.146856 13 C 3.058044 2.423869 1.371681 2.724904 3.871012 14 H 3.901005 3.395012 2.145330 3.446446 4.823911 15 H 2.367899 1.100914 2.670362 2.909021 2.287783 16 H 2.909632 2.670381 1.100901 2.368428 3.229552 6 7 8 9 10 6 H 0.000000 7 H 3.106679 0.000000 8 H 2.489547 1.858599 0.000000 9 H 4.349011 2.595558 2.541790 0.000000 10 H 2.541689 4.379813 4.348675 5.001712 0.000000 11 C 2.751507 3.870415 3.327826 3.414212 2.148729 12 H 3.128370 4.823753 3.982819 4.283368 2.478017 13 C 3.327850 3.387941 2.751460 2.148831 3.414193 14 H 3.982191 4.146547 3.127943 2.478259 4.283155 15 H 3.019346 3.228228 3.782485 3.723798 1.853094 16 H 3.783114 2.287560 3.019407 1.853089 3.723887 11 12 13 14 15 11 C 0.000000 12 H 1.102101 0.000000 13 C 1.407423 2.156169 0.000000 14 H 2.156145 2.440196 1.102099 0.000000 15 H 2.164317 3.115039 2.760527 3.846367 0.000000 16 H 2.760426 3.846263 2.164422 3.115256 2.085896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623684 3.8234040 2.4378057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0980393699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.001268 0.000006 -0.003344 Rot= 0.999997 -0.000004 0.002371 0.000001 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110716001523 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=3.80D-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=4.53D-07 Max=4.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-08 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.67D-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 -0.010495237 -0.002882987 -0.004203907 2 6 0.010460688 0.003547538 0.003644893 3 6 0.010476072 -0.003453876 0.003535721 4 6 -0.010426558 0.002865304 -0.004138968 5 1 0.000640718 0.000030251 0.000058229 6 1 0.000538920 0.000009345 0.000414940 7 1 0.000605945 -0.000046147 0.000060818 8 1 0.000541949 -0.000018984 0.000396315 9 1 0.000354900 -0.000175649 0.000218350 10 1 0.000344716 0.000176902 0.000219303 11 6 -0.000577965 0.002597305 0.000877765 12 1 -0.000317626 -0.000186885 -0.000306023 13 6 -0.000648498 -0.002640846 0.000956467 14 1 -0.000305276 0.000178192 -0.000284362 15 1 -0.000601854 -0.000064315 -0.000722337 16 1 -0.000590894 0.000064851 -0.000727206 ------------------------------------------------------------------- Cartesian Forces: Max 0.010495237 RMS 0.003416057 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 = 0.000024656 at pt 14 Maximum DWI gradient std dev = 0.028833740 at pt 21 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.24939 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514941 0.676851 -0.260959 2 6 0 0.387313 1.424731 0.525571 3 6 0 0.392568 -1.423692 0.525456 4 6 0 -1.512713 -0.681707 -0.260894 5 1 0 -2.009155 1.244159 0.541583 6 1 0 -1.307455 1.245045 -1.179165 7 1 0 -2.004749 -1.250586 0.541850 8 1 0 -1.303287 -1.249340 -1.178996 9 1 0 0.261263 -2.504437 0.380774 10 1 0 0.252419 2.505072 0.381120 11 6 0 1.224598 0.710082 -0.278902 12 1 0 1.803378 1.220581 -1.065854 13 6 0 1.227027 -0.705929 -0.279141 14 1 0 1.807246 -1.214152 -1.066505 15 1 0 0.034542 1.040097 1.494482 16 1 0 0.038563 -1.040430 1.494447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190097 0.000000 3 C 2.944372 2.848428 0.000000 4 C 1.358560 2.943758 2.190659 0.000000 5 H 1.100072 2.403314 3.589703 2.144618 0.000000 6 H 1.099544 2.410529 3.594158 2.144231 1.858320 7 H 2.144628 3.588809 2.403615 1.100055 2.494750 8 H 2.144248 3.593652 2.410701 1.099535 3.110656 9 H 3.699637 3.933855 1.098263 2.623179 4.385502 10 H 2.622636 1.098271 3.933912 3.699113 2.594295 11 C 2.739800 1.363433 2.427397 3.070875 3.378697 12 H 3.457563 2.139989 3.393351 3.906804 4.137610 13 C 3.070961 2.427425 1.363408 2.739908 3.866433 14 H 3.906626 3.393320 2.139991 3.457548 4.816031 15 H 2.369476 1.100535 2.671601 2.905160 2.264145 16 H 2.905835 2.671585 1.100525 2.369886 3.212545 6 7 8 9 10 6 H 0.000000 7 H 3.110673 0.000000 8 H 2.494388 1.858322 0.000000 9 H 4.353492 2.594782 2.540859 0.000000 10 H 2.540741 4.384702 4.353136 5.009517 0.000000 11 C 2.740065 3.866075 3.322605 3.419988 2.145403 12 H 3.112993 4.815933 3.970476 4.283294 2.479743 13 C 3.322641 3.378617 2.739986 2.145418 3.419990 14 H 3.970101 4.137565 3.112765 2.479822 4.283192 15 H 2.998557 3.211455 3.765473 3.722293 1.852889 16 H 3.766080 2.264228 2.998583 1.852884 3.722340 11 12 13 14 15 11 C 0.000000 12 H 1.102220 0.000000 13 C 1.416013 2.159291 0.000000 14 H 2.159275 2.434736 1.102219 0.000000 15 H 2.161027 3.117158 2.759776 3.844837 0.000000 16 H 2.759662 3.844721 2.161007 3.117194 2.080531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437274 3.7833256 2.4183454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9520548859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000376 -0.000002 -0.000119 Rot= 1.000000 0.000001 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108393238591 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=5.83D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.86D-05 Max=7.98D-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=1.78D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.37D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.63D-08 Max=7.45D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.46D-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 -0.016600719 -0.004028049 -0.006607370 2 6 0.016269856 0.005915910 0.005806296 3 6 0.016238965 -0.005851334 0.005776701 4 6 -0.016573172 0.003959924 -0.006586333 5 1 0.000736843 0.000121884 0.000125942 6 1 0.000727287 0.000094538 0.000478055 7 1 0.000731943 -0.000121612 0.000127018 8 1 0.000729614 -0.000092613 0.000478689 9 1 0.000743550 -0.000368688 0.000416496 10 1 0.000741733 0.000370841 0.000418015 11 6 -0.000584374 0.003598145 0.001170650 12 1 -0.000426819 -0.000257888 -0.000493219 13 6 -0.000566680 -0.003591838 0.001183439 14 1 -0.000420760 0.000253894 -0.000487194 15 1 -0.000871995 -0.000107869 -0.000903914 16 1 -0.000875272 0.000104755 -0.000903271 ------------------------------------------------------------------- Cartesian Forces: Max 0.016600719 RMS 0.005345880 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 = 0.000017174 at pt 19 Maximum DWI gradient std dev = 0.020819571 at pt 25 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531553 0.672688 -0.267536 2 6 0 0.403631 1.430697 0.531171 3 6 0 0.408864 -1.429594 0.531030 4 6 0 -1.529307 -0.677612 -0.267454 5 1 0 -2.002488 1.246552 0.543950 6 1 0 -1.299380 1.247227 -1.175575 7 1 0 -1.998101 -1.252958 0.544210 8 1 0 -1.295186 -1.251501 -1.175396 9 1 0 0.271447 -2.509285 0.386185 10 1 0 0.262585 2.509956 0.386547 11 6 0 1.224037 0.713673 -0.277714 12 1 0 1.798904 1.217803 -1.071806 13 6 0 1.226482 -0.709517 -0.277942 14 1 0 1.802815 -1.211402 -1.072395 15 1 0 0.024209 1.038429 1.486502 16 1 0 0.028196 -1.038804 1.486464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226533 0.000000 3 C 2.970272 2.860296 0.000000 4 C 1.350302 2.969683 2.227007 0.000000 5 H 1.099822 2.413189 3.602297 2.141188 0.000000 6 H 1.099333 2.418034 3.604992 2.140690 1.857721 7 H 2.141194 3.601457 2.413474 1.099813 2.499514 8 H 2.140697 3.604516 2.418139 1.099327 3.113952 9 H 3.715254 3.944864 1.097997 2.650468 4.393402 10 H 2.649964 1.098003 3.944911 3.714725 2.598369 11 C 2.755913 1.357014 2.431494 3.084911 3.371877 12 H 3.469286 2.135801 3.392640 3.913639 4.130627 13 C 3.085021 2.431515 1.356999 2.755993 3.863672 14 H 3.913515 3.392613 2.135809 3.469279 4.809827 15 H 2.372933 1.100224 2.674327 2.904233 2.244821 16 H 2.904916 2.674317 1.100217 2.373289 3.199197 6 7 8 9 10 6 H 0.000000 7 H 3.113968 0.000000 8 H 2.498731 1.857723 0.000000 9 H 4.360960 2.598880 2.544581 0.000000 10 H 2.544493 4.392617 4.360605 5.019249 0.000000 11 C 2.731019 3.863337 3.318768 3.425733 2.142958 12 H 3.100161 4.809721 3.959998 4.283696 2.481276 13 C 3.318820 3.371824 2.730930 2.142970 3.425734 14 H 3.959685 4.130630 3.099972 2.481339 4.283611 15 H 2.980291 3.198142 3.751038 3.722647 1.852597 16 H 3.751645 2.244902 2.980281 1.852592 3.722695 11 12 13 14 15 11 C 0.000000 12 H 1.102362 0.000000 13 C 1.423192 2.161585 0.000000 14 H 2.161576 2.429208 1.102362 0.000000 15 H 2.158127 3.118759 2.759355 3.843583 0.000000 16 H 2.759264 3.843492 2.158112 3.118785 2.077238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220407 3.7397620 2.3969576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7704636478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000412 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105410419216 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=5.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.58D-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=2.64D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.71D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.77D-09 Max=8.14D-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 -0.019253518 -0.003438678 -0.007623270 2 6 0.018321427 0.007152965 0.006984411 3 6 0.018301321 -0.007079443 0.006956500 4 6 -0.019231093 0.003360579 -0.007604871 5 1 0.000530124 0.000135443 0.000060327 6 1 0.000605456 0.000101809 0.000420029 7 1 0.000528654 -0.000134110 0.000060001 8 1 0.000607673 -0.000100519 0.000420931 9 1 0.001160585 -0.000524739 0.000609985 10 1 0.001158918 0.000528902 0.000611658 11 6 -0.000170951 0.003360629 0.000960452 12 1 -0.000405479 -0.000285341 -0.000532790 13 6 -0.000156577 -0.003356987 0.000973920 14 1 -0.000402131 0.000282758 -0.000527543 15 1 -0.000795963 -0.000019173 -0.000884732 16 1 -0.000798448 0.000015905 -0.000885009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019253518 RMS 0.006094313 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 = 0.000012570 at pt 45 Maximum DWI gradient std dev = 0.012475051 at pt 25 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74804 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548525 0.669664 -0.274217 2 6 0 0.419745 1.437033 0.537178 3 6 0 0.424964 -1.435865 0.537014 4 6 0 -1.546263 -0.674656 -0.274120 5 1 0 -1.998960 1.248581 0.544948 6 1 0 -1.293910 1.249028 -1.172881 7 1 0 -1.994579 -1.254978 0.545204 8 1 0 -1.289692 -1.253293 -1.172692 9 1 0 0.285236 -2.515172 0.393150 10 1 0 0.276358 2.515892 0.393530 11 6 0 1.223952 0.716543 -0.276886 12 1 0 1.795228 1.215017 -1.077336 13 6 0 1.226409 -0.712384 -0.277102 14 1 0 1.799166 -1.208638 -1.077875 15 1 0 0.016241 1.038156 1.479480 16 1 0 0.020203 -1.038564 1.479438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263030 0.000000 3 C 2.997667 2.872902 0.000000 4 C 1.344322 2.997102 2.263429 0.000000 5 H 1.099576 2.426048 3.616866 2.138843 0.000000 6 H 1.099131 2.428221 3.617585 2.138227 1.856887 7 H 2.138845 3.616067 2.426309 1.099569 2.503562 8 H 2.138227 3.617137 2.428266 1.099127 3.116524 9 H 3.735136 3.957115 1.097781 2.680883 4.405273 10 H 2.680419 1.097785 3.957152 3.734609 2.608846 11 C 2.772875 1.352240 2.435914 3.099924 3.368329 12 H 3.481824 2.132580 3.392775 3.921936 4.126596 13 C 3.100053 2.435929 1.352230 2.772930 3.863180 14 H 3.921852 3.392752 2.132588 3.481817 4.805959 15 H 2.379019 1.099933 2.678820 2.906932 2.231292 16 H 2.907620 2.678818 1.099927 2.379329 3.190819 6 7 8 9 10 6 H 0.000000 7 H 3.116536 0.000000 8 H 2.502325 1.856889 0.000000 9 H 4.372111 2.609362 2.554330 0.000000 10 H 2.554277 4.404500 4.371764 5.031072 0.000000 11 C 2.725064 3.862857 3.316795 3.431343 2.141273 12 H 3.090802 4.805845 3.952009 4.284473 2.482476 13 C 3.316861 3.368288 2.724964 2.141282 3.431343 14 H 3.951742 4.126625 3.090636 2.482525 4.284401 15 H 2.965801 3.189785 3.740350 3.725401 1.852202 16 H 3.740958 2.231361 2.965759 1.852197 3.725449 11 12 13 14 15 11 C 0.000000 12 H 1.102521 0.000000 13 C 1.428929 2.163054 0.000000 14 H 2.163047 2.423658 1.102522 0.000000 15 H 2.155649 3.119837 2.759435 3.842781 0.000000 16 H 2.759363 3.842711 2.155634 3.119853 2.076724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978733 3.6929962 2.3738421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5528925091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000454 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102257651451 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.77D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=5.38D-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 -0.019533504 -0.002419655 -0.007685434 2 6 0.018091534 0.007410608 0.007248116 3 6 0.018079385 -0.007339578 0.007224672 4 6 -0.019514912 0.002342250 -0.007671347 5 1 0.000194661 0.000121099 -0.000049271 6 1 0.000343087 0.000083674 0.000299133 7 1 0.000194246 -0.000120822 -0.000049118 8 1 0.000345080 -0.000083356 0.000300038 9 1 0.001518870 -0.000622143 0.000758166 10 1 0.001517348 0.000627647 0.000759919 11 6 0.000268357 0.002669070 0.000655842 12 1 -0.000320045 -0.000278517 -0.000487735 13 6 0.000279591 -0.002664491 0.000667513 14 1 -0.000317857 0.000276548 -0.000483730 15 1 -0.000571871 0.000107460 -0.000743216 16 1 -0.000573970 -0.000109795 -0.000743548 ------------------------------------------------------------------- Cartesian Forces: Max 0.019533504 RMS 0.006096922 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= -0.0028258812 Current lowest Hessian eigenvalue = 0.0001587832 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007683 at pt 34 Maximum DWI gradient std dev = 0.009347601 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99736 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565688 0.667542 -0.280920 2 6 0 0.435590 1.443530 0.543394 3 6 0 0.440801 -1.442301 0.543212 4 6 0 -1.563412 -0.672602 -0.280812 5 1 0 -1.998822 1.250265 0.544538 6 1 0 -1.291311 1.250468 -1.171201 7 1 0 -1.994441 -1.256664 0.544795 8 1 0 -1.287072 -1.254733 -1.171004 9 1 0 0.302845 -2.521980 0.401666 10 1 0 0.293951 2.522763 0.402064 11 6 0 1.224252 0.718788 -0.276319 12 1 0 1.792447 1.212275 -1.082280 13 6 0 1.226719 -0.714626 -0.276526 14 1 0 1.796404 -1.205913 -1.082779 15 1 0 0.010699 1.039331 1.473637 16 1 0 0.014640 -1.039762 1.473590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299297 0.000000 3 C 3.025993 2.885836 0.000000 4 C 1.340147 3.025449 2.299635 0.000000 5 H 1.099342 2.442072 3.633411 2.137336 0.000000 6 H 1.098948 2.441168 3.631864 2.136594 1.855892 7 H 2.137336 3.632644 2.442307 1.099336 2.506933 8 H 2.136591 3.631439 2.441160 1.098946 3.118444 9 H 3.759041 3.970262 1.097621 2.714570 4.421303 10 H 2.714142 1.097624 3.970292 3.758520 2.626092 11 C 2.790415 1.348765 2.440437 3.115615 3.368157 12 H 3.495137 2.130107 3.393515 3.931527 4.125736 13 C 3.115758 2.440449 1.348758 2.790450 3.865108 14 H 3.931473 3.393494 2.130114 3.495130 4.804655 15 H 2.387822 1.099664 2.684991 2.913183 2.223937 16 H 2.913869 2.684996 1.099660 2.388092 3.187694 6 7 8 9 10 6 H 0.000000 7 H 3.118453 0.000000 8 H 2.505205 1.855894 0.000000 9 H 4.387096 2.626601 2.570416 0.000000 10 H 2.570400 4.420540 4.386759 5.044750 0.000000 11 C 2.722418 3.864792 3.316925 3.436747 2.140090 12 H 3.085276 4.804534 3.946826 4.285518 2.483172 13 C 3.317004 3.368121 2.722306 2.140097 3.436746 14 H 3.946595 4.125782 3.085124 2.483209 4.285457 15 H 2.955500 3.186679 3.733773 3.730604 1.851775 16 H 3.734379 2.223986 2.955426 1.851770 3.730652 11 12 13 14 15 11 C 0.000000 12 H 1.102700 0.000000 13 C 1.433416 2.163847 0.000000 14 H 2.163842 2.418191 1.102701 0.000000 15 H 2.153556 3.120456 2.760097 3.842542 0.000000 16 H 2.760043 3.842491 2.153544 3.120466 2.079096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722461 3.6438451 2.3494787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3052083537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000490 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.992114244078E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=3.35D-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 -0.018436289 -0.001540083 -0.007191365 2 6 0.016696194 0.006999360 0.006870899 3 6 0.016690106 -0.006935006 0.006852024 4 6 -0.018421922 0.001468308 -0.007180997 5 1 -0.000135754 0.000097410 -0.000152076 6 1 0.000063262 0.000058981 0.000168631 7 1 -0.000135738 -0.000098186 -0.000151783 8 1 0.000064975 -0.000059571 0.000169495 9 1 0.001767871 -0.000652680 0.000844958 10 1 0.001766463 0.000659075 0.000846660 11 6 0.000580810 0.001945108 0.000420461 12 1 -0.000213641 -0.000252131 -0.000399875 13 6 0.000588852 -0.001939947 0.000430243 14 1 -0.000212127 0.000250715 -0.000396743 15 1 -0.000330764 0.000222948 -0.000565026 16 1 -0.000332297 -0.000224299 -0.000565506 ------------------------------------------------------------------- Cartesian Forces: Max 0.018436289 RMS 0.005690707 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 = 0.000004261 at pt 34 Maximum DWI gradient std dev = 0.007211389 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24669 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582905 0.666069 -0.287572 2 6 0 0.451132 1.450004 0.549643 3 6 0 0.456339 -1.448715 0.549445 4 6 0 -1.580617 -0.671196 -0.287456 5 1 0 -2.002001 1.251634 0.542820 6 1 0 -1.291569 1.251583 -1.170540 7 1 0 -1.997617 -1.258046 0.543080 8 1 0 -1.287309 -1.255858 -1.170334 9 1 0 0.324159 -2.529486 0.411577 10 1 0 0.315249 2.530345 0.411995 11 6 0 1.224850 0.720523 -0.275918 12 1 0 1.790640 1.209626 -1.086497 13 6 0 1.227324 -0.716356 -0.276116 14 1 0 1.794612 -1.203276 -1.086963 15 1 0 0.007355 1.041875 1.468996 16 1 0 0.011280 -1.042320 1.468942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335120 0.000000 3 C 3.054738 2.898724 0.000000 4 C 1.337267 3.054215 2.335408 0.000000 5 H 1.099126 2.461149 3.651761 2.136398 0.000000 6 H 1.098788 2.456707 3.647621 2.135525 1.854810 7 H 2.136396 3.651020 2.461360 1.099122 2.509683 8 H 2.135521 3.647217 2.456652 1.098787 3.119807 9 H 3.786460 3.983909 1.097518 2.751375 4.441296 10 H 2.750982 1.097519 3.983933 3.785948 2.649880 11 C 2.808307 1.346230 2.444878 3.131719 3.371198 12 H 3.509208 2.128149 3.394619 3.942250 4.128022 13 C 3.131871 2.444886 1.346225 2.808328 3.869390 14 H 3.942219 3.394601 2.128156 3.509201 4.805938 15 H 2.399101 1.099416 2.692620 2.922566 2.222455 16 H 2.923245 2.692631 1.099413 2.399334 3.189549 6 7 8 9 10 6 H 0.000000 7 H 3.119813 0.000000 8 H 2.507445 1.854812 0.000000 9 H 4.405696 2.650376 2.592566 0.000000 10 H 2.592588 4.440544 4.405371 5.059839 0.000000 11 C 2.723002 3.869080 3.319188 3.441868 2.139172 12 H 3.083640 4.805810 3.944542 4.286695 2.483256 13 C 3.319277 3.371165 2.722879 2.139176 3.441867 14 H 3.944341 4.128079 3.083497 2.483282 4.286644 15 H 2.949293 3.188552 3.731192 3.738064 1.851376 16 H 3.731793 2.222482 2.949188 1.851371 3.738111 11 12 13 14 15 11 C 0.000000 12 H 1.102895 0.000000 13 C 1.436881 2.164127 0.000000 14 H 2.164122 2.412905 1.102896 0.000000 15 H 2.151810 3.120703 2.761362 3.842905 0.000000 16 H 2.761323 3.842870 2.151801 3.120710 2.084200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461708 3.5931416 2.3243371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0349133556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000518 0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.964076497745E-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=3.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.87D-06 Max=5.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.70D-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 -0.016671021 -0.000942708 -0.006424143 2 6 0.014824024 0.006226452 0.006139058 3 6 0.014822166 -0.006170274 0.006124475 4 6 -0.016661026 0.000878755 -0.006416946 5 1 -0.000390644 0.000073645 -0.000222712 6 1 -0.000164840 0.000037404 0.000058400 7 1 -0.000390526 -0.000075234 -0.000222422 8 1 -0.000163447 -0.000038661 0.000059182 9 1 0.001887460 -0.000622872 0.000868693 10 1 0.001886213 0.000629662 0.000870234 11 6 0.000758173 0.001351807 0.000281300 12 1 -0.000109827 -0.000217041 -0.000299500 13 6 0.000763760 -0.001346495 0.000289172 14 1 -0.000108723 0.000216129 -0.000297065 15 1 -0.000140370 0.000303066 -0.000403570 16 1 -0.000141371 -0.000303635 -0.000404157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016671021 RMS 0.005096587 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 = 0.000002114 at pt 34 Maximum DWI gradient std dev = 0.005671877 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.49605 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600094 0.665030 -0.294117 2 6 0 0.466365 1.456315 0.555794 3 6 0 0.471572 -1.454969 0.555582 4 6 0 -1.597799 -0.670222 -0.293994 5 1 0 -2.008165 1.252720 0.540004 6 1 0 -1.294429 1.252426 -1.170800 7 1 0 -2.003779 -1.259155 0.540266 8 1 0 -1.290153 -1.256720 -1.170585 9 1 0 0.348756 -2.537404 0.422619 10 1 0 0.339830 2.538350 0.423055 11 6 0 1.225690 0.721856 -0.275608 12 1 0 1.789867 1.207102 -1.089898 13 6 0 1.228169 -0.717684 -0.275799 14 1 0 1.793851 -1.200761 -1.090335 15 1 0 0.005769 1.045603 1.465399 16 1 0 0.009683 -1.046054 1.465338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370387 0.000000 3 C 3.083534 2.911288 0.000000 4 C 1.335254 3.083030 2.370633 0.000000 5 H 1.098935 2.482942 3.671637 2.135804 0.000000 6 H 1.098654 2.474489 3.664579 2.134807 1.853718 7 H 2.135801 3.670917 2.483131 1.098932 2.511879 8 H 2.134802 3.664191 2.474394 1.098653 3.120728 9 H 3.816714 3.997669 1.097464 2.790874 4.464739 10 H 2.790514 1.097465 3.997688 3.816215 2.679478 11 C 2.826416 1.344334 2.449110 3.148064 3.377108 12 H 3.524053 2.126515 3.395899 3.953997 4.133245 13 C 3.148223 2.449115 1.344330 2.826425 3.875808 14 H 3.953985 3.395882 2.126520 3.524049 4.809667 15 H 2.412369 1.099188 2.701407 2.934441 2.226025 16 H 2.935110 2.701422 1.099186 2.412570 3.195672 6 7 8 9 10 6 H 0.000000 7 H 3.120732 0.000000 8 H 2.509149 1.853721 0.000000 9 H 4.427398 2.679959 2.620014 0.000000 10 H 2.620072 4.463999 4.427085 5.075761 0.000000 11 C 2.726513 3.875504 3.323434 3.446637 2.138347 12 H 3.085690 4.809534 3.945054 4.287870 2.482711 13 C 3.323532 3.377076 2.726380 2.138349 3.446636 14 H 3.944880 4.133312 3.085555 2.482729 4.287829 15 H 2.946666 3.194694 3.732092 3.747395 1.851046 16 H 3.732686 2.226028 2.946531 1.851042 3.747439 11 12 13 14 15 11 C 0.000000 12 H 1.103099 0.000000 13 C 1.439542 2.164039 0.000000 14 H 2.164034 2.407866 1.103100 0.000000 15 H 2.150378 3.120678 2.763189 3.843848 0.000000 16 H 2.763164 3.843826 2.150371 3.120682 2.091661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204740 3.5415714 2.2987939 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7493079342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000538 0.000001 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) = 0.939017347782E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-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=8.08D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014687232 -0.000579139 -0.005565678 2 6 0.012855095 0.005324414 0.005277138 3 6 0.012855938 -0.005276395 0.005266213 4 6 -0.014681153 0.000523499 -0.005560999 5 1 -0.000550977 0.000052950 -0.000256866 6 1 -0.000318074 0.000021583 -0.000019963 7 1 -0.000550926 -0.000055039 -0.000256651 8 1 -0.000317017 -0.000023234 -0.000019300 9 1 0.001884023 -0.000548508 0.000838919 10 1 0.001882980 0.000555239 0.000840219 11 6 0.000848887 0.000914327 0.000212237 12 1 -0.000019907 -0.000180618 -0.000205294 13 6 0.000852777 -0.000909175 0.000218336 14 1 -0.000019075 0.000180147 -0.000203428 15 1 -0.000017390 0.000343292 -0.000282124 16 1 -0.000017949 -0.000343343 -0.000282759 ------------------------------------------------------------------- Cartesian Forces: Max 0.014687232 RMS 0.004448483 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 = 0.000000828 at pt 34 Maximum DWI gradient std dev = 0.004653600 at pt 71 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.74543 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617241 0.664269 -0.300517 2 6 0 0.481311 1.462377 0.561769 3 6 0 0.486520 -1.460975 0.561545 4 6 0 -1.614941 -0.669525 -0.300389 5 1 0 -2.016871 1.253558 0.536341 6 1 0 -1.299513 1.253054 -1.171825 7 1 0 -2.012485 -1.260026 0.536605 8 1 0 -1.295222 -1.257373 -1.171601 9 1 0 0.375997 -2.545426 0.434462 10 1 0 0.367055 2.546468 0.434915 11 6 0 1.226758 0.722882 -0.275333 12 1 0 1.790169 1.204721 -1.092454 13 6 0 1.229241 -0.718703 -0.275518 14 1 0 1.794163 -1.198383 -1.092867 15 1 0 0.005446 1.050267 1.462587 16 1 0 0.009352 -1.050719 1.462518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405085 0.000000 3 C 3.112173 2.923356 0.000000 4 C 1.333796 3.111687 2.405298 0.000000 5 H 1.098771 2.507023 3.692734 2.135395 0.000000 6 H 1.098543 2.494093 3.682449 2.134293 1.852682 7 H 2.135392 3.692036 2.507195 1.098768 2.513587 8 H 2.134289 3.682075 2.493963 1.098542 3.121316 9 H 3.849069 4.011207 1.097452 2.832463 4.490933 10 H 2.832131 1.097452 4.011223 3.848584 2.713855 11 C 2.844714 1.342864 2.453069 3.164598 3.385493 12 H 3.539731 2.125076 3.397226 3.966729 4.141124 13 C 3.164759 2.453071 1.342861 2.844717 3.884093 14 H 3.966732 3.397211 2.125079 3.539732 4.815632 15 H 2.427065 1.098979 2.711023 2.948123 2.233613 16 H 2.948776 2.711041 1.098978 2.427237 3.205164 6 7 8 9 10 6 H 0.000000 7 H 3.121319 0.000000 8 H 2.510430 1.852685 0.000000 9 H 4.451510 2.714321 2.651696 0.000000 10 H 2.651789 4.490206 4.451210 5.091902 0.000000 11 C 2.732549 3.883795 3.329427 3.451005 2.137524 12 H 3.091079 4.815494 3.948139 4.288934 2.481612 13 C 3.329533 3.385464 2.732407 2.137525 3.451003 14 H 3.947988 4.141201 3.090950 2.481622 4.288900 15 H 2.946891 3.204207 3.735758 3.758106 1.850808 16 H 3.736343 2.233596 2.946728 1.850805 3.758148 11 12 13 14 15 11 C 0.000000 12 H 1.103307 0.000000 13 C 1.441587 2.163697 0.000000 14 H 2.163693 2.403108 1.103308 0.000000 15 H 2.149222 3.120470 2.765491 3.845294 0.000000 16 H 2.765477 3.845283 2.149217 3.120472 2.100990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957388 3.4895835 2.2730919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4542767514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000547 0.000001 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) = 0.917057463008E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.42D-06 Max=4.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.86D-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=6.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-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 -0.012739246 -0.000366341 -0.004721155 2 6 0.010979325 0.004432522 0.004421801 3 6 0.010981698 -0.004391967 0.004413778 4 6 -0.012736256 0.000318595 -0.004718343 5 1 -0.000628409 0.000036028 -0.000261522 6 1 -0.000401600 0.000010978 -0.000067050 7 1 -0.000628488 -0.000038344 -0.000261402 8 1 -0.000400868 -0.000012795 -0.000066527 9 1 0.001780967 -0.000449043 0.000770537 10 1 0.001780148 0.000455359 0.000771559 11 6 0.000903454 0.000609664 0.000184875 12 1 0.000051616 -0.000147174 -0.000126618 13 6 0.000906229 -0.000604792 0.000189430 14 1 0.000052251 0.000147062 -0.000125214 15 1 0.000049703 0.000349841 -0.000201758 16 1 0.000049474 -0.000349594 -0.000202390 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739246 RMS 0.003820062 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 = 0.000000084 at pt 34 Maximum DWI gradient std dev = 0.004179196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99484 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634387 0.663685 -0.306755 2 6 0 0.496004 1.468139 0.567526 3 6 0 0.501216 -1.466683 0.567292 4 6 0 -1.632086 -0.669005 -0.306624 5 1 0 -2.027688 1.254178 0.532070 6 1 0 -1.306424 1.253518 -1.173436 7 1 0 -2.023305 -1.260685 0.532335 8 1 0 -1.302121 -1.257867 -1.173205 9 1 0 0.405123 -2.553271 0.446760 10 1 0 0.396165 2.554415 0.447229 11 6 0 1.228088 0.723673 -0.275054 12 1 0 1.791567 1.202481 -1.094189 13 6 0 1.230575 -0.719488 -0.275233 14 1 0 1.795570 -1.196142 -1.094580 15 1 0 0.005966 1.055610 1.460288 16 1 0 0.009869 -1.056058 1.460210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439279 0.000000 3 C 3.140578 2.934827 0.000000 4 C 1.332692 3.140110 2.439466 0.000000 5 H 1.098633 2.532994 3.714793 2.135075 0.000000 6 H 1.098453 2.515106 3.700971 2.133896 1.851748 7 H 2.135071 3.714113 2.533153 1.098631 2.514867 8 H 2.133893 3.700610 2.514948 1.098453 3.121663 9 H 3.882808 4.024249 1.097467 2.875459 4.519128 10 H 2.875152 1.097468 4.024262 3.882337 2.751887 11 C 2.863279 1.341685 2.456736 3.181374 3.396022 12 H 3.556335 2.123760 3.398523 3.980467 4.151397 13 C 3.181536 2.456736 1.341683 2.863278 3.894018 14 H 3.980482 3.398509 2.123761 3.556342 4.823626 15 H 2.442704 1.098791 2.721154 2.963020 2.244275 16 H 2.963656 2.721173 1.098789 2.442852 3.217184 6 7 8 9 10 6 H 0.000000 7 H 3.121664 0.000000 8 H 2.511389 1.851751 0.000000 9 H 4.477284 2.752338 2.686456 0.000000 10 H 2.686578 4.518415 4.476995 5.107694 0.000000 11 C 2.740726 3.893727 3.336936 3.454946 2.136681 12 H 3.099425 4.823486 3.953538 4.289804 2.480090 13 C 3.337048 3.395997 2.740577 2.136681 3.454944 14 H 3.953406 4.151485 3.099304 2.480095 4.289778 15 H 2.949243 3.216249 3.741465 3.769693 1.850665 16 H 3.742039 2.244241 2.949054 1.850663 3.769731 11 12 13 14 15 11 C 0.000000 12 H 1.103516 0.000000 13 C 1.443164 2.163184 0.000000 14 H 2.163181 2.398626 1.103516 0.000000 15 H 2.148296 3.120143 2.768154 3.847132 0.000000 16 H 2.768148 3.847128 2.148293 3.120145 2.111672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723457 3.4373854 2.2473475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1538955585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000543 0.000001 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) = 0.898090704278E-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=2.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.99D-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 -0.010951956 -0.000240609 -0.003943603 2 6 0.009277048 0.003616096 0.003637958 3 6 0.009280099 -0.003582102 0.003632126 4 6 -0.010951160 0.000199931 -0.003942092 5 1 -0.000646227 0.000022875 -0.000247103 6 1 -0.000432654 0.000004168 -0.000089370 7 1 -0.000646437 -0.000025221 -0.000247067 8 1 -0.000432213 -0.000005992 -0.000088988 9 1 0.001608939 -0.000342659 0.000678752 10 1 0.001608343 0.000348329 0.000679500 11 6 0.000956591 0.000404763 0.000181906 12 1 0.000103937 -0.000118579 -0.000066419 13 6 0.000958645 -0.000400137 0.000185190 14 1 0.000104418 0.000118736 -0.000065380 15 1 0.000081316 0.000332546 -0.000152408 16 1 0.000081312 -0.000332145 -0.000153002 ------------------------------------------------------------------- Cartesian Forces: Max 0.010951956 RMS 0.003246254 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 = 0.000000365 at pt 29 Maximum DWI gradient std dev = 0.004258794 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24426 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651615 0.663216 -0.312819 2 6 0 0.510476 1.473568 0.573040 3 6 0 0.515694 -1.472059 0.572797 4 6 0 -1.649313 -0.668600 -0.312686 5 1 0 -2.040282 1.254609 0.527382 6 1 0 -1.314828 1.253857 -1.175465 7 1 0 -2.035904 -1.261162 0.527648 8 1 0 -1.310518 -1.258243 -1.175229 9 1 0 0.435333 -2.560699 0.459173 10 1 0 0.426359 2.561949 0.459656 11 6 0 1.229764 0.724291 -0.274732 12 1 0 1.794064 1.200372 -1.095167 13 6 0 1.232254 -0.720098 -0.274906 14 1 0 1.798075 -1.194028 -1.095539 15 1 0 0.007065 1.061388 1.458282 16 1 0 0.010967 -1.061829 1.458193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473065 0.000000 3 C 3.168744 2.945632 0.000000 4 C 1.331818 3.168294 2.473233 0.000000 5 H 1.098520 2.560546 3.737619 2.134785 0.000000 6 H 1.098381 2.537179 3.719926 2.133568 1.850938 7 H 2.134782 3.736959 2.560697 1.098519 2.515775 8 H 2.133566 3.719577 2.536998 1.098381 3.121837 9 H 3.917263 4.036573 1.097499 2.919170 4.548615 10 H 2.918883 1.097499 4.036583 3.916807 2.792498 11 C 2.882277 1.340712 2.460112 3.198542 3.408493 12 H 3.573976 2.122534 3.399738 3.995269 4.163870 13 C 3.198702 2.460111 1.340711 2.882275 3.905461 14 H 3.995293 3.399726 2.122534 3.573992 4.833496 15 H 2.458974 1.098621 2.731509 2.978720 2.257330 16 H 2.979335 2.731528 1.098620 2.459100 3.231086 6 7 8 9 10 6 H 0.000000 7 H 3.121837 0.000000 8 H 2.512104 1.850941 0.000000 9 H 4.503992 2.792937 2.723170 0.000000 10 H 2.723317 4.547916 4.503715 5.122656 0.000000 11 C 2.750765 3.905179 3.345798 3.458452 2.135831 12 H 3.110388 4.833356 3.961012 4.290428 2.478302 13 C 3.345913 3.408475 2.750613 2.135830 3.458450 14 H 3.960896 4.163969 3.110277 2.478303 4.290408 15 H 2.953145 3.230176 3.748611 3.781685 1.850607 16 H 3.749172 2.257283 2.952933 1.850605 3.781718 11 12 13 14 15 11 C 0.000000 12 H 1.103721 0.000000 13 C 1.444390 2.162559 0.000000 14 H 2.162556 2.394403 1.103722 0.000000 15 H 2.147548 3.119740 2.771050 3.849236 0.000000 16 H 2.771050 3.849238 2.147546 3.119741 2.123220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505520 3.3849898 2.2215813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8505904100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000522 0.000001 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) = 0.881893924333E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.80D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.63D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009373443 -0.000163255 -0.003254211 2 6 0.007770836 0.002896068 0.002947008 3 6 0.007773978 -0.002867747 0.002942787 4 6 -0.009374061 0.000128701 -0.003253551 5 1 -0.000627182 0.000013262 -0.000222806 6 1 -0.000429760 -0.000000124 -0.000094749 7 1 -0.000627489 -0.000015517 -0.000222832 8 1 -0.000429558 -0.000001615 -0.000094493 9 1 0.001398229 -0.000243240 0.000576244 10 1 0.001397837 0.000248145 0.000576753 11 6 0.001025650 0.000269430 0.000194314 12 1 0.000138562 -0.000094999 -0.000023754 13 6 0.001027217 -0.000264924 0.000196600 14 1 0.000138923 0.000095342 -0.000022993 15 1 0.000095065 0.000300570 -0.000121891 16 1 0.000095196 -0.000300097 -0.000122429 ------------------------------------------------------------------- Cartesian Forces: Max 0.009374061 RMS 0.002739794 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 = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004760011 at pt 72 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49369 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669028 0.662825 -0.318699 2 6 0 0.524741 1.478627 0.578282 3 6 0 0.529965 -1.477066 0.578032 4 6 0 -1.666729 -0.668273 -0.318566 5 1 0 -2.054436 1.254882 0.522416 6 1 0 -1.324481 1.254103 -1.177766 7 1 0 -2.050066 -1.261485 0.522681 8 1 0 -1.320167 -1.258527 -1.177526 9 1 0 0.465830 -2.567523 0.471367 10 1 0 0.456842 2.568879 0.471860 11 6 0 1.231913 0.724777 -0.274326 12 1 0 1.797650 1.198385 -1.095471 13 6 0 1.234407 -0.720575 -0.274496 14 1 0 1.801669 -1.192031 -1.095828 15 1 0 0.008635 1.067376 1.456430 16 1 0 0.012538 -1.067807 1.456332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506538 0.000000 3 C 3.196690 2.955697 0.000000 4 C 1.331100 3.196257 2.506691 0.000000 5 H 1.098429 2.589467 3.761085 2.134500 0.000000 6 H 1.098325 2.560028 3.739128 2.133280 1.850258 7 H 2.134497 3.760444 2.589614 1.098428 2.516370 8 H 2.133279 3.738792 2.559831 1.098325 3.121887 9 H 3.951831 4.047990 1.097537 2.962930 4.578769 10 H 2.962659 1.097537 4.047998 3.951389 2.834724 11 C 2.901942 1.339896 2.463200 3.216313 3.422850 12 H 3.592778 2.121387 3.400834 4.011224 4.178435 13 C 3.216470 2.463198 1.339895 2.901942 3.918416 14 H 4.011253 3.400824 2.121387 3.592804 4.845167 15 H 2.475742 1.098470 2.741815 2.994984 2.272400 16 H 2.995577 2.741833 1.098469 2.475848 3.246454 6 7 8 9 10 6 H 0.000000 7 H 3.121886 0.000000 8 H 2.512633 1.850261 0.000000 9 H 4.530969 2.835155 2.760816 0.000000 10 H 2.760981 4.578085 4.530704 5.136410 0.000000 11 C 2.762525 3.918143 3.355947 3.461528 2.135004 12 H 3.123713 4.845028 3.970382 4.290779 2.476398 13 C 3.356063 3.422840 2.762373 2.135002 3.461526 14 H 3.970277 4.178547 3.123613 2.476397 4.290763 15 H 2.958218 3.245571 3.756762 3.793661 1.850616 16 H 3.757307 2.272345 2.957987 1.850615 3.793689 11 12 13 14 15 11 C 0.000000 12 H 1.103921 0.000000 13 C 1.445355 2.161863 0.000000 14 H 2.161860 2.390419 1.103922 0.000000 15 H 2.146928 3.119285 2.774056 3.851481 0.000000 16 H 2.774060 3.851486 2.146927 3.119285 2.135186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305674 3.3322843 2.1957558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5455836622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.868185521290E-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=3.57D-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=9.14D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.19D-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 -0.008010849 -0.000113085 -0.002656833 2 6 0.006457247 0.002273171 0.002349938 3 6 0.006460099 -0.002249722 0.002346885 4 6 -0.008012283 0.000083738 -0.002656692 5 1 -0.000588376 0.000006742 -0.000194964 6 1 -0.000407717 -0.000002780 -0.000089844 7 1 -0.000588739 -0.000008841 -0.000195028 8 1 -0.000407694 0.000001172 -0.000089690 9 1 0.001174401 -0.000159481 0.000472536 10 1 0.001174181 0.000163593 0.000472858 11 6 0.001113858 0.000180032 0.000216108 12 1 0.000158692 -0.000075672 0.000004408 13 6 0.001115078 -0.000175498 0.000217654 14 1 0.000158960 0.000076132 0.000004961 15 1 0.000101474 0.000260747 -0.000100911 16 1 0.000101669 -0.000260247 -0.000101386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012283 RMS 0.002302396 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005443226 at pt 36 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74311 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686736 0.662488 -0.324379 2 6 0 0.538784 1.483266 0.583212 3 6 0 0.544014 -1.481653 0.582955 4 6 0 -1.684442 -0.668001 -0.324246 5 1 0 -2.070029 1.255024 0.517273 6 1 0 -1.335227 1.254274 -1.180214 7 1 0 -2.065670 -1.261683 0.517535 8 1 0 -1.330913 -1.258742 -1.179972 9 1 0 0.495850 -2.573605 0.483015 10 1 0 0.486849 2.575066 0.483515 11 6 0 1.234704 0.725165 -0.273790 12 1 0 1.802326 1.196522 -1.095186 13 6 0 1.237200 -0.720952 -0.273957 14 1 0 1.806351 -1.190154 -1.095529 15 1 0 0.010684 1.073355 1.454663 16 1 0 0.014589 -1.073774 1.454554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.539752 0.000000 3 C 3.224414 2.964923 0.000000 4 C 1.330491 3.223998 2.539894 0.000000 5 H 1.098358 2.619609 3.785095 2.134211 0.000000 6 H 1.098282 2.583414 3.758406 2.133020 1.849701 7 H 2.134208 3.784474 2.619756 1.098357 2.516711 8 H 2.133020 3.758083 2.583205 1.098282 3.121850 9 H 3.985959 4.058334 1.097572 3.006105 4.609046 10 H 3.005847 1.097572 4.058340 3.985532 2.877720 11 C 2.922550 1.339206 2.465991 3.234945 3.439156 12 H 3.612879 2.120325 3.401783 4.028442 4.195066 13 C 3.235097 2.465988 1.339205 2.922554 3.932975 14 H 4.028476 3.401774 2.120324 3.612916 4.858637 15 H 2.492997 1.098337 2.751796 3.011692 2.289338 16 H 3.012261 2.751812 1.098336 2.493088 3.263040 6 7 8 9 10 6 H 0.000000 7 H 3.121849 0.000000 8 H 2.513020 1.849704 0.000000 9 H 4.557613 2.878145 2.798473 0.000000 10 H 2.798651 4.608378 4.557360 5.148678 0.000000 11 C 2.775988 3.932713 3.367409 3.464179 2.134229 12 H 3.139236 4.858501 3.981544 4.290857 2.474503 13 C 3.367522 3.439157 2.775839 2.134227 3.464178 14 H 3.981447 4.195193 3.139150 2.474500 4.290845 15 H 2.964251 3.262186 3.765615 3.805233 1.850675 16 H 3.766141 2.289278 2.964003 1.850674 3.805256 11 12 13 14 15 11 C 0.000000 12 H 1.104112 0.000000 13 C 1.446119 2.161132 0.000000 14 H 2.161130 2.386679 1.104113 0.000000 15 H 2.146395 3.118795 2.777050 3.853748 0.000000 16 H 2.777055 3.853754 2.146395 3.118795 2.147132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126041 3.2791092 2.1698117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2394396351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000424 0.000001 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856657760852E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006851927 -0.000078951 -0.002147086 2 6 0.005324044 0.001742257 0.001840635 3 6 0.005326391 -0.001722972 0.001838429 4 6 -0.006853757 0.000053981 -0.002147233 5 1 -0.000540819 0.000002664 -0.000167246 6 1 -0.000376564 -0.000004340 -0.000079400 7 1 -0.000541201 -0.000004581 -0.000167329 8 1 -0.000376665 0.000002878 -0.000079322 9 1 0.000956868 -0.000095393 0.000374567 10 1 0.000956779 0.000098745 0.000374755 11 6 0.001214607 0.000119938 0.000241585 12 1 0.000168585 -0.000059598 0.000021975 13 6 0.001215555 -0.000115253 0.000242615 14 1 0.000168783 0.000060125 0.000022378 15 1 0.000104557 0.000217700 -0.000084456 16 1 0.000104765 -0.000217200 -0.000084866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853757 RMS 0.001931117 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006072335 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99252 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704837 0.662194 -0.329826 2 6 0 0.552551 1.487423 0.587767 3 6 0 0.557786 -1.485761 0.587505 4 6 0 -1.702548 -0.667772 -0.329694 5 1 0 -2.086993 1.255066 0.512033 6 1 0 -1.346965 1.254389 -1.182696 7 1 0 -2.082648 -1.261785 0.512292 8 1 0 -1.342654 -1.258902 -1.182452 9 1 0 0.524678 -2.578855 0.493811 10 1 0 0.515665 2.580417 0.494317 11 6 0 1.238325 0.725477 -0.273079 12 1 0 1.808125 1.194802 -1.094370 13 6 0 1.240823 -0.721250 -0.273243 14 1 0 1.812157 -1.188416 -1.094701 15 1 0 0.013249 1.079100 1.452937 16 1 0 0.017157 -1.079505 1.452818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572699 0.000000 3 C 3.251871 2.973189 0.000000 4 C 1.329968 3.251472 2.572833 0.000000 5 H 1.098302 2.650833 3.809552 2.133918 0.000000 6 H 1.098250 2.607106 3.777580 2.132781 1.849256 7 H 2.133916 3.808951 2.650983 1.098302 2.516854 8 H 2.132781 3.777271 2.606892 1.098251 3.121755 9 H 4.019143 4.067459 1.097602 3.048104 4.638977 10 H 3.047855 1.097602 4.067464 4.018731 2.920736 11 C 2.944389 1.338621 2.468463 3.254702 3.457543 12 H 3.634433 2.119359 3.402568 4.047066 4.213800 13 C 3.254847 2.468460 1.338620 2.944398 3.949284 14 H 4.047102 3.402561 2.119357 3.634482 4.873968 15 H 2.510752 1.098223 2.761160 3.028745 2.308091 16 H 3.029290 2.761173 1.098222 2.510828 3.280662 6 7 8 9 10 6 H 0.000000 7 H 3.121753 0.000000 8 H 2.513294 1.849258 0.000000 9 H 4.583392 2.921158 2.835324 0.000000 10 H 2.835509 4.638326 4.583151 5.159280 0.000000 11 C 2.791214 3.949035 3.380262 3.466413 2.133527 12 H 3.156889 4.873838 3.994475 4.290693 2.472713 13 C 3.380370 3.457557 2.791072 2.133526 3.466412 14 H 3.994382 4.213942 3.156818 2.472710 4.290684 15 H 2.971106 3.279838 3.774917 3.816034 1.850764 16 H 3.775423 2.308029 2.970845 1.850763 3.816053 11 12 13 14 15 11 C 0.000000 12 H 1.104291 0.000000 13 C 1.446729 2.160402 0.000000 14 H 2.160400 2.383221 1.104291 0.000000 15 H 2.145925 3.118291 2.779910 3.855925 0.000000 16 H 2.779915 3.855931 2.145925 3.118291 2.158608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968952 3.2253410 2.1437010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9326021949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000346 0.000001 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846995777852E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=2.81D-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=6.05D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005876726 -0.000054948 -0.001717440 2 6 0.004357721 0.001298333 0.001411632 3 6 0.004359482 -0.001282579 0.001410035 4 6 -0.005878668 0.000033628 -0.001717719 5 1 -0.000491032 0.000000313 -0.000141519 6 1 -0.000342424 -0.000005133 -0.000066479 7 1 -0.000491404 -0.000002042 -0.000141607 8 1 -0.000342602 0.000003816 -0.000066455 9 1 0.000759200 -0.000051187 0.000287327 10 1 0.000759197 0.000053851 0.000287428 11 6 0.001316018 0.000078401 0.000265282 12 1 0.000172611 -0.000046014 0.000032841 13 6 0.001316746 -0.000073498 0.000265971 14 1 0.000172763 0.000046578 0.000033138 15 1 0.000104469 0.000174720 -0.000071044 16 1 0.000104651 -0.000174239 -0.000071391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005878668 RMS 0.001621293 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006454822 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24191 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723387 0.661932 -0.334992 2 6 0 0.565947 1.491037 0.591872 3 6 0 0.571187 -1.489326 0.591604 4 6 0 -1.721106 -0.667578 -0.334861 5 1 0 -2.105267 1.255031 0.506779 6 1 0 -1.359613 1.254459 -1.185101 7 1 0 -2.100936 -1.261814 0.507035 8 1 0 -1.355309 -1.259021 -1.184857 9 1 0 0.551691 -2.583234 0.503501 10 1 0 0.542668 2.584890 0.504011 11 6 0 1.242961 0.725728 -0.272152 12 1 0 1.815140 1.193258 -1.093030 13 6 0 1.245461 -0.721485 -0.272314 14 1 0 1.819177 -1.186848 -1.093351 15 1 0 0.016321 1.084381 1.451188 16 1 0 0.020231 -1.084770 1.451059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605291 0.000000 3 C 3.278958 2.980367 0.000000 4 C 1.329512 3.278576 2.605420 0.000000 5 H 1.098261 2.682969 3.834331 2.133626 0.000000 6 H 1.098228 2.630852 3.796449 2.132560 1.848908 7 H 2.133624 3.833751 2.683125 1.098260 2.516848 8 H 2.132560 3.796157 2.630635 1.098229 3.121622 9 H 4.050945 4.075254 1.097623 3.088397 4.668160 10 H 3.088155 1.097623 4.075257 4.050546 2.963123 11 C 2.967700 1.338126 2.470591 3.275809 3.478150 12 H 3.657609 2.118502 3.403185 4.067255 4.234714 13 C 3.275948 2.470589 1.338125 2.967716 3.967491 14 H 4.067292 3.403180 2.118501 3.657671 4.891263 15 H 2.528930 1.098126 2.769608 3.045978 2.328554 16 H 3.046498 2.769619 1.098126 2.528994 3.299102 6 7 8 9 10 6 H 0.000000 7 H 3.121621 0.000000 8 H 2.513484 1.848909 0.000000 9 H 4.607857 2.963544 2.870669 0.000000 10 H 2.870857 4.667525 4.607629 5.168132 0.000000 11 C 2.808278 3.967254 3.394594 3.468245 2.132914 12 H 3.176678 4.891139 4.009221 4.290350 2.471106 13 C 3.394694 3.478177 2.808146 2.132912 3.468244 14 H 4.009128 4.234873 3.176625 2.471103 4.290344 15 H 2.978614 3.298308 3.784393 3.825720 1.850868 16 H 3.784878 2.328492 2.978343 1.850868 3.825735 11 12 13 14 15 11 C 0.000000 12 H 1.104452 0.000000 13 C 1.447216 2.159711 0.000000 14 H 2.159709 2.380110 1.104452 0.000000 15 H 2.145502 3.117796 2.782517 3.857908 0.000000 16 H 2.782522 3.857914 2.145502 3.117796 2.169155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836774 3.1709726 2.1174156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6258327188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000252 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838890813057E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=3.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.97D-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=1.18D-08 Max=7.00D-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 -0.005063491 -0.000037791 -0.001359718 2 6 0.003545687 0.000937475 0.001055611 3 6 0.003546867 -0.000924675 0.001054453 4 6 -0.005065376 0.000019496 -0.001360034 5 1 -0.000442783 -0.000000952 -0.000118669 6 1 -0.000308712 -0.000005387 -0.000052961 7 1 -0.000443129 -0.000000596 -0.000118754 8 1 -0.000308928 0.000004205 -0.000052971 9 1 0.000589770 -0.000024143 0.000213948 10 1 0.000589813 0.000026220 0.000213999 11 6 0.001405282 0.000049027 0.000283275 12 1 0.000174269 -0.000034572 0.000040223 13 6 0.001405834 -0.000043905 0.000283754 14 1 0.000174390 0.000035156 0.000040447 15 1 0.000100185 0.000134558 -0.000061157 16 1 0.000100322 -0.000134117 -0.000061447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065376 RMS 0.001367491 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 = 0.000000523 at pt 68 Maximum DWI gradient std dev = 0.006477787 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49127 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742389 0.661699 -0.339813 2 6 0 0.578852 1.494059 0.595438 3 6 0 0.584096 -1.492302 0.595166 4 6 0 -1.740115 -0.667413 -0.339683 5 1 0 -2.124758 1.254940 0.501596 6 1 0 -1.373072 1.254498 -1.187321 7 1 0 -2.120444 -1.261792 0.501848 8 1 0 -1.368777 -1.259111 -1.187077 9 1 0 0.576429 -2.586752 0.511914 10 1 0 0.567399 2.588494 0.512427 11 6 0 1.248757 0.725933 -0.270981 12 1 0 1.823517 1.191925 -1.091119 13 6 0 1.251259 -0.721669 -0.271141 14 1 0 1.827559 -1.185488 -1.091431 15 1 0 0.019774 1.088994 1.449292 16 1 0 0.023686 -1.089366 1.449153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637362 0.000000 3 C 3.305516 2.986365 0.000000 4 C 1.329114 3.305151 2.637488 0.000000 5 H 1.098231 2.715786 3.859272 2.133341 0.000000 6 H 1.098214 2.654360 3.814796 2.132358 1.848640 7 H 2.133339 3.858714 2.715949 1.098230 2.516736 8 H 2.132358 3.814520 2.654144 1.098214 3.121470 9 H 4.081028 4.081666 1.097639 3.126573 4.696287 10 H 3.126336 1.097638 4.081669 4.080643 3.004362 11 C 2.992627 1.337712 2.472357 3.298407 3.501047 12 H 3.682565 2.117770 3.403644 4.089164 4.257885 13 C 3.298538 2.472355 1.337711 2.992652 3.987681 14 H 4.089200 3.403640 2.117769 3.682639 4.910625 15 H 2.547293 1.098049 2.776883 3.063104 2.350465 16 H 3.063601 2.776891 1.098049 2.547347 3.318049 6 7 8 9 10 6 H 0.000000 7 H 3.121468 0.000000 8 H 2.513612 1.848642 0.000000 9 H 4.630675 3.004787 2.903967 0.000000 10 H 2.904155 4.695669 4.630459 5.175254 0.000000 11 C 2.827197 3.987458 3.410442 3.469701 2.132396 12 H 3.198648 4.910508 4.025857 4.289911 2.469736 13 C 3.410532 3.501089 2.827078 2.132394 3.469700 14 H 4.025762 4.258061 3.198614 2.469733 4.289907 15 H 2.986493 3.317285 3.793694 3.834012 1.850975 16 H 3.794156 2.350406 2.986214 1.850975 3.834023 11 12 13 14 15 11 C 0.000000 12 H 1.104592 0.000000 13 C 1.447604 2.159093 0.000000 14 H 2.159092 2.377416 1.104593 0.000000 15 H 2.145122 3.117334 2.784770 3.859615 0.000000 16 H 2.784775 3.859619 2.145123 3.117334 2.178363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731420 3.1161698 2.0910035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3204372296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.832052123747E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=5.91D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.43D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004391171 -0.000025487 -0.001066006 2 6 0.002875651 0.000655284 0.000765106 3 6 0.002876330 -0.000644913 0.000764256 4 6 -0.004392913 0.000009680 -0.001066305 5 1 -0.000398284 -0.000001613 -0.000099097 6 1 -0.000277132 -0.000005298 -0.000039942 7 1 -0.000398594 0.000000231 -0.000099172 8 1 -0.000277358 0.000004239 -0.000039969 9 1 0.000452184 -0.000009723 0.000155520 10 1 0.000452246 0.000011321 0.000155545 11 6 0.001472331 0.000028284 0.000294315 12 1 0.000175549 -0.000025246 0.000046278 13 6 0.001472746 -0.000022991 0.000294669 14 1 0.000175649 0.000025843 0.000046454 15 1 0.000091339 0.000099607 -0.000055705 16 1 0.000091426 -0.000099219 -0.000055946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392913 RMS 0.001163551 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 = 0.000000448 at pt 34 Maximum DWI gradient std dev = 0.006159274 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74061 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761783 0.661490 -0.344224 2 6 0 0.591139 1.496482 0.598383 3 6 0 0.596384 -1.494680 0.598107 4 6 0 -1.759517 -0.667274 -0.344095 5 1 0 -2.145333 1.254811 0.496564 6 1 0 -1.387199 1.254515 -1.189247 7 1 0 -2.141036 -1.261734 0.496812 8 1 0 -1.382915 -1.259182 -1.189004 9 1 0 0.598657 -2.589472 0.518986 10 1 0 0.589622 2.591292 0.519501 11 6 0 1.255782 0.726100 -0.269552 12 1 0 1.833415 1.190826 -1.088547 13 6 0 1.258286 -0.721811 -0.269711 14 1 0 1.837464 -1.184356 -1.088850 15 1 0 0.023362 1.092805 1.447064 16 1 0 0.027272 -1.093160 1.446916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668700 0.000000 3 C 3.331367 2.991167 0.000000 4 C 1.328766 3.331019 2.668823 0.000000 5 H 1.098210 2.749009 3.884202 2.133066 0.000000 6 H 1.098206 2.677310 3.832403 2.132176 1.848439 7 H 2.133065 3.883664 2.749180 1.098209 2.516549 8 H 2.132177 3.832144 2.677098 1.098206 3.121312 9 H 4.109204 4.086732 1.097649 3.162394 4.723187 10 H 3.162160 1.097649 4.086734 4.108832 3.044123 11 C 3.019179 1.337367 2.473762 3.322510 3.526195 12 H 3.709402 2.117170 3.403967 4.112895 4.283352 13 C 3.322632 2.473761 1.337366 3.019212 4.009842 14 H 4.112930 3.403964 2.117169 3.709488 4.932113 15 H 2.565441 1.097991 2.782833 3.079738 2.373380 16 H 3.080210 2.782840 1.097991 2.565485 3.337117 6 7 8 9 10 6 H 0.000000 7 H 3.121310 0.000000 8 H 2.513701 1.848440 0.000000 9 H 4.651657 3.044551 2.934881 0.000000 10 H 2.935066 4.722585 4.651456 5.180771 0.000000 11 C 2.847878 4.009634 3.427748 3.470824 2.131975 12 H 3.222817 4.932005 4.044430 4.289457 2.468632 13 C 3.427827 3.526253 2.847773 2.131974 3.470823 14 H 4.044331 4.283546 3.222804 2.468629 4.289454 15 H 2.994323 3.336383 3.802409 3.840762 1.851077 16 H 3.802849 2.373325 2.994039 1.851076 3.840770 11 12 13 14 15 11 C 0.000000 12 H 1.104710 0.000000 13 C 1.447912 2.158575 0.000000 14 H 2.158574 2.375186 1.104710 0.000000 15 H 2.144784 3.116925 2.786607 3.860995 0.000000 16 H 2.786611 3.860999 2.144785 3.116925 2.185968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653690 3.0612726 2.0645658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0181826122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826218629944E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-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 -0.003839946 -0.000016684 -0.000828601 2 6 0.002334086 0.000444817 0.000531869 3 6 0.002334376 -0.000436398 0.000531231 4 6 -0.003841501 0.000002908 -0.000828854 5 1 -0.000358781 -0.000001984 -0.000082923 6 1 -0.000248376 -0.000005046 -0.000027990 7 1 -0.000359052 0.000000750 -0.000082989 8 1 -0.000248597 0.000004097 -0.000028026 9 1 0.000345735 -0.000003052 0.000111109 10 1 0.000345797 0.000004280 0.000111120 11 6 0.001512109 0.000014302 0.000299757 12 1 0.000176951 -0.000018094 0.000052123 13 6 0.001512421 -0.000008923 0.000300035 14 1 0.000177036 0.000018701 0.000052265 15 1 0.000078850 0.000071532 -0.000054962 16 1 0.000078892 -0.000071205 -0.000055163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841501 RMS 0.001002483 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 = 0.000000368 at pt 34 Maximum DWI gradient std dev = 0.005656874 at pt 36 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98994 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781460 0.661303 -0.348169 2 6 0 0.602707 1.498346 0.600646 3 6 0 0.607953 -1.496503 0.600367 4 6 0 -1.779202 -0.667157 -0.348042 5 1 0 -2.166828 1.254657 0.491746 6 1 0 -1.401801 1.254520 -1.190786 7 1 0 -2.162548 -1.261654 0.491991 8 1 0 -1.397530 -1.259243 -1.190544 9 1 0 0.618386 -2.591502 0.524747 10 1 0 0.609348 2.593392 0.525262 11 6 0 1.264015 0.726237 -0.267864 12 1 0 1.844956 1.189962 -1.085214 13 6 0 1.266521 -0.721919 -0.268021 14 1 0 1.849011 -1.183452 -1.085510 15 1 0 0.026762 1.095792 1.444288 16 1 0 0.030669 -1.096130 1.444132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699100 0.000000 3 C 3.356358 2.994854 0.000000 4 C 1.328462 3.356025 2.699223 0.000000 5 H 1.098197 2.782368 3.908975 2.132807 0.000000 6 H 1.098203 2.699395 3.849086 2.132016 1.848291 7 H 2.132806 3.908457 2.782548 1.098196 2.516314 8 H 2.132016 3.848845 2.699188 1.098203 3.121156 9 H 4.135455 4.090583 1.097657 3.195825 4.748837 10 H 3.195592 1.097657 4.090584 4.135095 3.082286 11 C 3.047225 1.337083 2.474836 3.348006 3.553438 12 H 3.738129 2.116697 3.404181 4.138458 4.311079 13 C 3.348121 2.474835 1.337082 3.047266 4.033855 14 H 4.138491 3.404179 2.116696 3.738228 4.955711 15 H 2.582895 1.097950 2.787468 3.095471 2.396750 16 H 3.095920 2.787473 1.097950 2.582932 3.355925 6 7 8 9 10 6 H 0.000000 7 H 3.121154 0.000000 8 H 2.513766 1.848292 0.000000 9 H 4.670770 3.082720 2.963285 0.000000 10 H 2.963464 4.748251 4.670583 5.184902 0.000000 11 C 2.870095 4.033661 3.446344 3.471666 2.131644 12 H 3.249115 4.955611 4.064900 4.289046 2.467788 13 C 3.446411 3.553512 2.870006 2.131643 3.471666 14 H 4.064796 4.311290 3.249123 2.467786 4.289044 15 H 3.001600 3.355219 3.810136 3.846000 1.851167 16 H 3.810553 2.396700 3.001312 1.851167 3.846006 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 C 1.448158 2.158166 0.000000 14 H 2.158165 2.373418 1.104805 0.000000 15 H 2.144488 3.116581 2.788024 3.862049 0.000000 16 H 2.788027 3.862052 2.144489 3.116581 2.191926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602808 3.0067307 2.0382313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7209380133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000058 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821168259436E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.47D-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=8.33D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003390949 -0.000010365 -0.000639668 2 6 0.001905005 0.000295607 0.000346852 3 6 0.001905022 -0.000288730 0.000346359 4 6 -0.003392310 -0.000001760 -0.000639866 5 1 -0.000324796 -0.000002256 -0.000070055 6 1 -0.000222601 -0.000004783 -0.000017308 7 1 -0.000325031 0.000001148 -0.000070111 8 1 -0.000222807 0.000003932 -0.000017345 9 1 0.000266471 -0.000000302 0.000078359 10 1 0.000266526 0.000001251 0.000078363 11 6 0.001524974 0.000005927 0.000302237 12 1 0.000178035 -0.000013062 0.000058128 13 6 0.001525215 -0.000000544 0.000302469 14 1 0.000178109 0.000013675 0.000058249 15 1 0.000064564 0.000050816 -0.000058246 16 1 0.000064573 -0.000050552 -0.000058417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392310 RMS 0.000876723 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 = 0.000000291 at pt 34 Maximum DWI gradient std dev = 0.005186508 at pt 36 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23927 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801295 0.661135 -0.351620 2 6 0 0.613503 1.499738 0.602197 3 6 0 0.618749 -1.497855 0.601915 4 6 0 -1.799046 -0.667060 -0.351494 5 1 0 -2.189082 1.254488 0.487172 6 1 0 -1.416658 1.254518 -1.191860 7 1 0 -2.184818 -1.261561 0.487414 8 1 0 -1.412400 -1.259297 -1.191620 9 1 0 0.635825 -2.592981 0.529283 10 1 0 0.626785 2.594932 0.529800 11 6 0 1.273357 0.726352 -0.265924 12 1 0 1.858174 1.189305 -1.081046 13 6 0 1.275864 -0.722001 -0.266080 14 1 0 1.862235 -1.182750 -1.081334 15 1 0 0.029661 1.098040 1.440771 16 1 0 0.033563 -1.098365 1.440606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728419 0.000000 3 C 3.380396 2.997598 0.000000 4 C 1.328197 3.380079 2.728542 0.000000 5 H 1.098189 2.815647 3.933507 2.132565 0.000000 6 H 1.098203 2.720355 3.864721 2.131876 1.848185 7 H 2.132564 3.933008 2.815836 1.098189 2.516053 8 H 2.131877 3.864497 2.720155 1.098204 3.121008 9 H 4.159905 4.093429 1.097664 3.227001 4.773352 10 H 3.226769 1.097664 4.093430 4.159558 3.118928 11 C 3.076537 1.336849 2.475632 3.374696 3.582536 12 H 3.768652 2.116336 3.404315 4.165764 4.340949 13 C 3.374802 2.475631 1.336849 3.076587 4.059526 14 H 4.165795 3.404314 2.116336 3.768764 4.981317 15 H 2.599221 1.097925 2.790946 3.109978 2.420051 16 H 3.110405 2.790949 1.097925 2.599250 3.374182 6 7 8 9 10 6 H 0.000000 7 H 3.121007 0.000000 8 H 2.513818 1.848186 0.000000 9 H 4.688098 3.119368 2.989221 0.000000 10 H 2.989395 4.772782 4.687925 5.187921 0.000000 11 C 2.893527 4.059346 3.465978 3.472287 2.131390 12 H 3.277355 4.981224 4.087118 4.288704 2.467171 13 C 3.466031 3.582625 2.893454 2.131389 3.472286 14 H 4.087008 4.341178 3.277385 2.467169 4.288703 15 H 3.007835 3.373504 3.816551 3.849920 1.851245 16 H 3.816946 2.420005 3.007544 1.851245 3.849924 11 12 13 14 15 11 C 0.000000 12 H 1.104880 0.000000 13 C 1.448355 2.157857 0.000000 14 H 2.157856 2.372059 1.104880 0.000000 15 H 2.144234 3.116303 2.789070 3.862816 0.000000 16 H 2.789072 3.862818 2.144234 3.116303 2.196409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576491 2.9530020 2.0121248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4302624921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000144 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816722136977E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.30D-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=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003026227 -0.000005753 -0.000491179 2 6 0.001570216 0.000194609 0.000200974 3 6 0.001570062 -0.000188932 0.000200578 4 6 -0.003027405 -0.000005034 -0.000491323 5 1 -0.000296265 -0.000002536 -0.000060230 6 1 -0.000199697 -0.000004623 -0.000007852 7 1 -0.000296467 0.000001532 -0.000060276 8 1 -0.000199885 0.000003858 -0.000007886 9 1 0.000208842 0.000000787 0.000054445 10 1 0.000208890 -0.000000040 0.000054446 11 6 0.001515285 0.000002107 0.000304044 12 1 0.000178129 -0.000009905 0.000064283 13 6 0.001515482 0.000003204 0.000304243 14 1 0.000178191 0.000010519 0.000064390 15 1 0.000050429 0.000036762 -0.000064255 16 1 0.000050420 -0.000036555 -0.000064403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027405 RMS 0.000778791 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 = 0.000000222 at pt 34 Maximum DWI gradient std dev = 0.004919511 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48861 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821171 0.660984 -0.354575 2 6 0 0.623528 1.500766 0.603040 3 6 0 0.628772 -1.498847 0.602756 4 6 0 -1.818929 -0.666979 -0.354450 5 1 0 -2.211961 1.254313 0.482836 6 1 0 -1.431544 1.254512 -1.192414 7 1 0 -2.207713 -1.261464 0.483075 8 1 0 -1.427299 -1.259348 -1.192175 9 1 0 0.651284 -2.594049 0.532709 10 1 0 0.642244 2.596054 0.533227 11 6 0 1.283659 0.726450 -0.263742 12 1 0 1.873007 1.188813 -1.076011 13 6 0 1.286168 -0.722063 -0.263896 14 1 0 1.877075 -1.182208 -1.076292 15 1 0 0.031827 1.099704 1.436378 16 1 0 0.035723 -1.100017 1.436206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756594 0.000000 3 C 3.403464 2.999617 0.000000 4 C 1.327965 3.403161 2.756717 0.000000 5 H 1.098187 2.848717 3.957781 2.132343 0.000000 6 H 1.098207 2.740003 3.879242 2.131755 1.848111 7 H 2.132342 3.957301 2.848916 1.098187 2.515781 8 H 2.131756 3.879035 2.739810 1.098207 3.120873 9 H 4.182767 4.095512 1.097670 3.256164 4.796931 10 H 3.255933 1.097670 4.095513 4.182431 3.154250 11 C 3.106848 1.336656 2.476215 3.402341 3.613223 12 H 3.800793 2.116064 3.404394 4.194641 4.372787 13 C 3.402439 2.476214 1.336656 3.106906 4.086634 14 H 4.194670 3.404393 2.116063 3.800917 5.008766 15 H 2.614114 1.097912 2.793517 3.123065 2.442894 16 H 3.123471 2.793519 1.097912 2.614135 3.391735 6 7 8 9 10 6 H 0.000000 7 H 3.120872 0.000000 8 H 2.513863 1.848112 0.000000 9 H 4.703790 3.154697 3.012832 0.000000 10 H 3.012999 4.796375 4.703630 5.190110 0.000000 11 C 2.917809 4.086468 3.486355 3.472743 2.131195 12 H 3.307254 5.008682 4.110840 4.288430 2.466729 13 C 3.486395 3.613327 2.917752 2.131194 3.472742 14 H 4.110724 4.373032 3.307305 2.466727 4.288429 15 H 3.012635 3.391083 3.821448 3.852811 1.851311 16 H 3.821822 2.442852 3.012342 1.851311 3.852814 11 12 13 14 15 11 C 0.000000 12 H 1.104940 0.000000 13 C 1.448514 2.157628 0.000000 14 H 2.157627 2.371025 1.104940 0.000000 15 H 2.144017 3.116085 2.789828 3.863364 0.000000 16 H 2.789830 3.863366 2.144017 3.116085 2.199725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571522 2.9004663 1.9863470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1471776089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000215 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812742741641E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.27D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002729233 -0.000002252 -0.000375284 2 6 0.001311011 0.000128447 0.000086051 3 6 0.001310760 -0.000123694 0.000085720 4 6 -0.002730243 -0.000007449 -0.000375379 5 1 -0.000272694 -0.000002888 -0.000053087 6 1 -0.000179424 -0.000004630 0.000000564 7 1 -0.000272867 0.000001970 -0.000053124 8 1 -0.000179591 0.000003941 0.000000534 9 1 0.000167256 0.000001235 0.000036863 10 1 0.000167298 -0.000000635 0.000036863 11 6 0.001489102 0.000001713 0.000306272 12 1 0.000176807 -0.000008233 0.000070425 13 6 0.001489269 0.000003475 0.000306447 14 1 0.000176858 0.000008843 0.000070522 15 1 0.000037852 0.000027940 -0.000071628 16 1 0.000037837 -0.000027783 -0.000071760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730243 RMS 0.000702023 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005068387 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73796 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840995 0.660847 -0.357054 2 6 0 0.632817 1.501535 0.603206 3 6 0 0.638059 -1.499582 0.602919 4 6 0 -1.838761 -0.666913 -0.356930 5 1 0 -2.235375 1.254137 0.478702 6 1 0 -1.446253 1.254504 -1.192412 7 1 0 -2.231142 -1.261369 0.478939 8 1 0 -1.442020 -1.259396 -1.192174 9 1 0 0.665095 -2.594830 0.535139 10 1 0 0.656054 2.596884 0.535657 11 6 0 1.294761 0.726533 -0.261332 12 1 0 1.889322 1.188442 -1.070120 13 6 0 1.297271 -0.722108 -0.261485 14 1 0 1.893396 -1.181782 -1.070395 15 1 0 0.033132 1.100952 1.431045 16 1 0 0.037021 -1.101257 1.430865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783631 0.000000 3 C 3.425596 3.001121 0.000000 4 C 1.327762 3.425307 2.783754 0.000000 5 H 1.098188 2.881533 3.981837 2.132139 0.000000 6 H 1.098213 2.758224 3.892629 2.131651 1.848063 7 H 2.132138 3.981374 2.881741 1.098188 2.515510 8 H 2.131652 3.892439 2.758039 1.098213 3.120752 9 H 4.204274 4.097057 1.097676 3.283587 4.819798 10 H 3.283355 1.097676 4.097057 4.203948 3.188506 11 C 3.137903 1.336496 2.476646 3.430713 3.645253 12 H 3.834329 2.115856 3.404437 4.224877 4.406391 13 C 3.430803 2.476646 1.336495 3.137970 4.114974 14 H 4.224904 3.404436 2.115856 3.834465 5.037872 15 H 2.627421 1.097910 2.795444 3.134674 2.465066 16 H 3.135061 2.795446 1.097910 2.627436 3.408559 6 7 8 9 10 6 H 0.000000 7 H 3.120750 0.000000 8 H 2.513904 1.848063 0.000000 9 H 4.718007 3.188959 3.034292 0.000000 10 H 3.034452 4.819256 4.717861 5.191721 0.000000 11 C 2.942587 4.114820 3.507186 3.473082 2.131043 12 H 3.338469 5.037795 4.135776 4.288209 2.466409 13 C 3.507213 3.645371 2.942546 2.131043 3.473082 14 H 4.135654 4.406652 3.338541 2.466408 4.288208 15 H 3.015740 3.407932 3.824735 3.854974 1.851368 16 H 3.825087 2.465027 3.015445 1.851368 3.854976 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 C 1.448644 2.157456 0.000000 14 H 2.157455 2.370227 1.104989 0.000000 15 H 2.143836 3.115913 2.790385 3.863761 0.000000 16 H 2.790386 3.863763 2.143836 3.115913 2.202212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584503 2.8493857 1.9609687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8721836563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809127789628E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=8.24D-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=9.51D-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 -0.002485470 0.000000585 -0.000284849 2 6 0.001110162 0.000085529 -0.000004721 3 6 0.001109861 -0.000081495 -0.000005007 4 6 -0.002486330 -0.000009395 -0.000284900 5 1 -0.000253356 -0.000003358 -0.000048241 6 1 -0.000161474 -0.000004838 0.000008195 7 1 -0.000253505 0.000002510 -0.000048271 8 1 -0.000161622 0.000004216 0.000008170 9 1 0.000137030 0.000001430 0.000023746 10 1 0.000137068 -0.000000937 0.000023745 11 6 0.001452214 0.000003653 0.000308971 12 1 0.000174014 -0.000007615 0.000076359 13 6 0.001452364 0.000001378 0.000309129 14 1 0.000174051 0.000008215 0.000076449 15 1 0.000027503 0.000022774 -0.000079327 16 1 0.000027489 -0.000022653 -0.000079447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486330 RMS 0.000640981 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005716084 at pt 17 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98734 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860701 0.660723 -0.359091 2 6 0 0.641433 1.502131 0.602740 3 6 0 0.646672 -1.500147 0.602451 4 6 0 -1.858474 -0.666859 -0.358967 5 1 0 -2.259274 1.253966 0.474713 6 1 0 -1.460606 1.254494 -1.191828 7 1 0 -2.255055 -1.261278 0.474949 8 1 0 -1.456386 -1.259441 -1.191591 9 1 0 0.677551 -2.595421 0.536683 10 1 0 0.668511 2.597519 0.537201 11 6 0 1.306510 0.726607 -0.258708 12 1 0 1.906942 1.188153 -1.063411 13 6 0 1.309021 -0.722140 -0.258860 14 1 0 1.911023 -1.181433 -1.063680 15 1 0 0.033541 1.101925 1.424762 16 1 0 0.037421 -1.102226 1.424575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809583 0.000000 3 C 3.446860 3.002283 0.000000 4 C 1.327584 3.446583 2.809707 0.000000 5 H 1.098192 2.914117 4.005743 2.131955 0.000000 6 H 1.098222 2.774954 3.904883 2.131562 1.848034 7 H 2.131954 4.005297 2.914332 1.098192 2.515248 8 H 2.131563 3.904708 2.774775 1.098222 3.120643 9 H 4.224643 4.098244 1.097681 3.309526 4.842165 10 H 3.309294 1.097681 4.098244 4.224327 3.221951 11 C 3.169486 1.336360 2.476977 3.459613 3.678428 12 H 3.869029 2.115693 3.404458 4.256251 4.441567 13 C 3.459696 2.476977 1.336360 3.169560 4.144377 14 H 4.256277 3.404457 2.115693 3.869176 5.068452 15 H 2.639118 1.097915 2.796946 3.144839 2.486506 16 H 3.145206 2.796948 1.097915 2.639126 3.424717 6 7 8 9 10 6 H 0.000000 7 H 3.120642 0.000000 8 H 2.513939 1.848035 0.000000 9 H 4.730889 3.222410 3.053761 0.000000 10 H 3.053915 4.841635 4.730756 5.192948 0.000000 11 C 2.967543 4.144235 3.528208 3.473342 2.130921 12 H 3.370649 5.068381 4.161625 4.288022 2.466168 13 C 3.528222 3.678558 2.967517 2.130921 3.473342 14 H 4.161496 4.441843 3.370741 2.466167 4.288022 15 H 3.017001 3.424113 3.826387 3.856657 1.851419 16 H 3.826720 2.486471 3.016704 1.851419 3.856659 11 12 13 14 15 11 C 0.000000 12 H 1.105030 0.000000 13 C 1.448749 2.157320 0.000000 14 H 2.157320 2.369589 1.105030 0.000000 15 H 2.143685 3.115778 2.790815 3.864066 0.000000 16 H 2.790816 3.864067 2.143685 3.115778 2.204154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612425 2.7999078 1.9360371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6054134695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000315 -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) = 0.805802591699E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-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=9.41D-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 -0.002282886 0.000003087 -0.000213827 2 6 0.000953227 0.000057121 -0.000076777 3 6 0.000952900 -0.000053639 -0.000077031 4 6 -0.002283614 -0.000011161 -0.000213843 5 1 -0.000237474 -0.000003986 -0.000045355 6 1 -0.000145512 -0.000005268 0.000015325 7 1 -0.000237603 0.000003195 -0.000045379 8 1 -0.000145643 0.000004707 0.000015304 9 1 0.000114653 0.000001529 0.000013811 10 1 0.000114688 -0.000001115 0.000013810 11 6 0.001409138 0.000007021 0.000311724 12 1 0.000169947 -0.000007669 0.000081923 13 6 0.001409278 -0.000002162 0.000311867 14 1 0.000169971 0.000008253 0.000082008 15 1 0.000019469 0.000019920 -0.000086724 16 1 0.000019460 -0.000019833 -0.000086836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283614 RMS 0.000591492 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006719691 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23673 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880248 0.660611 -0.360722 2 6 0 0.649440 1.502616 0.601695 3 6 0 0.654676 -1.500603 0.601403 4 6 0 -1.878027 -0.666816 -0.360599 5 1 0 -2.283647 1.253801 0.470803 6 1 0 -1.474453 1.254483 -1.190639 7 1 0 -2.279441 -1.261196 0.471038 8 1 0 -1.470244 -1.259483 -1.190402 9 1 0 0.688893 -2.595889 0.537444 10 1 0 0.679855 2.598027 0.537963 11 6 0 1.318776 0.726672 -0.255888 12 1 0 1.925688 1.187918 -1.055938 13 6 0 1.321289 -0.722163 -0.256038 14 1 0 1.929775 -1.181134 -1.056201 15 1 0 0.033077 1.102728 1.417554 16 1 0 0.036950 -1.103026 1.417361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834526 0.000000 3 C 3.467329 3.003223 0.000000 4 C 1.327428 3.467064 2.834649 0.000000 5 H 1.098199 2.946531 4.029583 2.131789 0.000000 6 H 1.098233 2.790153 3.916006 2.131485 1.848022 7 H 2.131788 4.029152 2.946753 1.098198 2.515000 8 H 2.131486 3.915847 2.789980 1.098233 3.120549 9 H 4.244052 4.099198 1.097685 3.334200 4.864211 10 H 3.333968 1.097685 4.099198 4.243745 3.254812 11 C 3.201422 1.336244 2.477242 3.488885 3.712600 12 H 3.904679 2.115559 3.404466 4.288564 4.478145 13 C 3.488962 2.477242 1.336244 3.201503 4.174721 14 H 4.288588 3.404466 2.115559 3.904836 5.100351 15 H 2.649254 1.097925 2.798181 3.153638 2.507264 16 H 3.153988 2.798182 1.097925 2.649256 3.440316 6 7 8 9 10 6 H 0.000000 7 H 3.120547 0.000000 8 H 2.513970 1.848022 0.000000 9 H 4.742542 3.255276 3.071369 0.000000 10 H 3.071517 4.863693 4.742420 5.193924 0.000000 11 C 2.992402 4.174590 3.549191 3.473548 2.130819 12 H 3.403459 5.100286 4.188102 4.287857 2.465974 13 C 3.549194 3.712742 2.992391 2.130819 3.473548 14 H 4.187968 4.478434 3.403568 2.465973 4.287857 15 H 3.016347 3.439733 3.826415 3.858038 1.851465 16 H 3.826729 2.507231 3.016047 1.851465 3.858039 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 C 1.448837 2.157207 0.000000 14 H 2.157207 2.369055 1.105066 0.000000 15 H 2.143560 3.115669 2.791170 3.864318 0.000000 16 H 2.791170 3.864319 2.143560 3.115669 2.205757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652923 2.7520924 1.9115820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3468003745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.802712914527E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-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=8.19D-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 -0.002111878 0.000005516 -0.000157375 2 6 0.000828880 0.000037322 -0.000134418 3 6 0.000828539 -0.000034280 -0.000134647 4 6 -0.002112487 -0.000012969 -0.000157362 5 1 -0.000224327 -0.000004813 -0.000044171 6 1 -0.000131214 -0.000005944 0.000022245 7 1 -0.000224439 0.000004068 -0.000044190 8 1 -0.000131330 0.000005437 0.000022229 9 1 0.000097669 0.000001609 0.000006189 10 1 0.000097702 -0.000001256 0.000006188 11 6 0.001362960 0.000011160 0.000314104 12 1 0.000164897 -0.000008108 0.000087021 13 6 0.001363090 -0.000006481 0.000314234 14 1 0.000164909 0.000008675 0.000087102 15 1 0.000013515 0.000018428 -0.000093522 16 1 0.000013514 -0.000018362 -0.000093626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112487 RMS 0.000550482 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 = 0.000000065 at pt 34 Maximum DWI gradient std dev = 0.008045536 at pt 17 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.48614 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899607 0.660508 -0.361985 2 6 0 0.656903 1.503027 0.600120 3 6 0 0.662137 -1.500987 0.599826 4 6 0 -1.897393 -0.666781 -0.361862 5 1 0 -2.308511 1.253644 0.466896 6 1 0 -1.487659 1.254470 -1.188819 7 1 0 -2.304316 -1.261122 0.467131 8 1 0 -1.483460 -1.259520 -1.188582 9 1 0 0.699309 -2.596277 0.537515 10 1 0 0.690271 2.598452 0.538034 11 6 0 1.331453 0.726730 -0.252888 12 1 0 1.945389 1.187719 -1.047754 13 6 0 1.333967 -0.722177 -0.253037 14 1 0 1.949482 -1.180869 -1.048012 15 1 0 0.031796 1.103423 1.409460 16 1 0 0.035662 -1.103722 1.409260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858536 0.000000 3 C 3.487072 3.004019 0.000000 4 C 1.327290 3.486818 2.858660 0.000000 5 H 1.098207 2.978862 4.053444 2.131640 0.000000 6 H 1.098247 2.803788 3.925992 2.131418 1.848024 7 H 2.131639 4.053026 2.979091 1.098207 2.514770 8 H 2.131419 3.925847 2.803622 1.098247 3.120466 9 H 4.262641 4.100001 1.097690 3.357781 4.886088 10 H 3.357549 1.097690 4.100001 4.262342 3.287288 11 C 3.233579 1.336143 2.477464 3.518407 3.747674 12 H 3.941094 2.115444 3.404467 4.321642 4.515991 13 C 3.518478 2.477464 1.336143 3.233666 4.205926 14 H 4.321665 3.404467 2.115444 3.941260 5.133449 15 H 2.657915 1.097940 2.799248 3.161166 2.527455 16 H 3.161500 2.799248 1.097941 2.657911 3.455484 6 7 8 9 10 6 H 0.000000 7 H 3.120465 0.000000 8 H 2.513994 1.848024 0.000000 9 H 4.753031 3.287758 3.087201 0.000000 10 H 3.087343 4.885580 4.752921 5.194736 0.000000 11 C 3.016930 4.205805 3.569936 3.473717 2.130731 12 H 3.436593 5.133389 4.214951 4.287705 2.465808 13 C 3.569929 3.747826 3.016931 2.130730 3.473717 14 H 4.214812 4.516292 3.436719 2.465808 4.287705 15 H 3.013737 3.454921 3.824830 3.859228 1.851509 16 H 3.825126 2.527425 3.013434 1.851509 3.859228 11 12 13 14 15 11 C 0.000000 12 H 1.105098 0.000000 13 C 1.448909 2.157108 0.000000 14 H 2.157108 2.368591 1.105098 0.000000 15 H 2.143457 3.115581 2.791480 3.864541 0.000000 16 H 2.791481 3.864541 2.143457 3.115581 2.207149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704288 2.7059425 1.8876227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0962022141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000375 -0.000001 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799819202415E-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=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-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=9.20D-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 -0.001965020 0.000008086 -0.000111752 2 6 0.000728628 0.000022510 -0.000181037 3 6 0.000728276 -0.000019820 -0.000181249 4 6 -0.001965524 -0.000015010 -0.000111718 5 1 -0.000213298 -0.000005891 -0.000044529 6 1 -0.000118295 -0.000006901 0.000029250 7 1 -0.000213396 0.000005183 -0.000044544 8 1 -0.000118399 0.000006443 0.000029238 9 1 0.000084417 0.000001712 0.000000267 10 1 0.000084450 -0.000001405 0.000000266 11 6 0.001315579 0.000015647 0.000315868 12 1 0.000159142 -0.000008749 0.000091624 13 6 0.001315705 -0.000011149 0.000315988 14 1 0.000159143 0.000009295 0.000091703 15 1 0.000009293 0.000017687 -0.000099637 16 1 0.000009299 -0.000017637 -0.000099737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965524 RMS 0.000515730 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009660367 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73555 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918762 0.660413 -0.362911 2 6 0 0.663877 1.503389 0.598060 3 6 0 0.669108 -1.501323 0.597764 4 6 0 -1.916553 -0.666754 -0.362787 5 1 0 -2.333904 1.253495 0.462916 6 1 0 -1.500101 1.254455 -1.186329 7 1 0 -2.329719 -1.261060 0.463151 8 1 0 -1.495911 -1.259553 -1.186092 9 1 0 0.708938 -2.596609 0.536975 10 1 0 0.699903 2.598818 0.537495 11 6 0 1.344455 0.726782 -0.249724 12 1 0 1.965896 1.187546 -1.038909 13 6 0 1.346970 -0.722185 -0.249872 14 1 0 1.969994 -1.180627 -1.039162 15 1 0 0.029765 1.104047 1.400521 16 1 0 0.033623 -1.104350 1.400314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881683 0.000000 3 C 3.506148 3.004716 0.000000 4 C 1.327169 3.505904 2.881806 0.000000 5 H 1.098216 3.011213 4.077412 2.131508 0.000000 6 H 1.098263 2.815815 3.934815 2.131360 1.848037 7 H 2.131507 4.077008 3.011447 1.098216 2.514559 8 H 2.131361 3.934683 2.815653 1.098263 3.120396 9 H 4.280514 4.100700 1.097694 3.380402 4.907920 10 H 3.380170 1.097694 4.100700 4.280223 3.319554 11 C 3.265854 1.336054 2.477657 3.548084 3.783597 12 H 3.978116 2.115344 3.404464 4.355339 4.555009 13 C 3.548149 2.477657 1.336054 3.265946 4.237949 14 H 4.355361 3.404464 2.115343 3.978291 5.167662 15 H 2.665194 1.097959 2.800202 3.167514 2.547228 16 H 3.167832 2.800202 1.097960 2.665183 3.470351 6 7 8 9 10 6 H 0.000000 7 H 3.120395 0.000000 8 H 2.514011 1.848037 0.000000 9 H 4.762386 3.320027 3.101296 0.000000 10 H 3.101434 4.907422 4.762286 5.195435 0.000000 11 C 3.040915 4.237836 3.590263 3.473860 2.130652 12 H 3.469775 5.167607 4.241940 4.287561 2.465660 13 C 3.590246 3.783758 3.040928 2.130652 3.473860 14 H 4.241797 4.555321 3.469916 2.465659 4.287561 15 H 3.009137 3.469806 3.821630 3.860290 1.851551 16 H 3.821910 2.547198 3.008830 1.851551 3.860291 11 12 13 14 15 11 C 0.000000 12 H 1.105127 0.000000 13 C 1.448970 2.157017 0.000000 14 H 2.157017 2.368176 1.105127 0.000000 15 H 2.143372 3.115509 2.791765 3.864748 0.000000 16 H 2.791765 3.864748 2.143372 3.115509 2.208401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0765363 2.6614302 1.8641712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8534780959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000394 -0.000001 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797092234050E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 -0.001836689 0.000011001 -0.000074141 2 6 0.000646244 0.000010601 -0.000219309 3 6 0.000645883 -0.000008198 -0.000219507 4 6 -0.001837097 -0.000017465 -0.000074088 5 1 -0.000203874 -0.000007285 -0.000046373 6 1 -0.000106530 -0.000008194 0.000036644 7 1 -0.000203963 0.000006609 -0.000046384 8 1 -0.000106624 0.000007781 0.000036635 9 1 0.000073791 0.000001851 -0.000004400 10 1 0.000073824 -0.000001581 -0.000004401 11 6 0.001268097 0.000020238 0.000316960 12 1 0.000152903 -0.000009485 0.000095760 13 6 0.001268220 -0.000015919 0.000317072 14 1 0.000152893 0.000010007 0.000095836 15 1 0.000006454 0.000017350 -0.000105105 16 1 0.000006468 -0.000017310 -0.000105200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837097 RMS 0.000485654 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011557833 at pt 17 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98497 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937699 0.660326 -0.363523 2 6 0 0.670409 1.503712 0.595551 3 6 0 0.675637 -1.501623 0.595253 4 6 0 -1.935494 -0.666733 -0.363398 5 1 0 -2.359884 1.253356 0.458779 6 1 0 -1.511654 1.254437 -1.183120 7 1 0 -2.355708 -1.261008 0.459014 8 1 0 -1.507472 -1.259579 -1.182882 9 1 0 0.717887 -2.596900 0.535889 10 1 0 0.708853 2.599142 0.536409 11 6 0 1.357714 0.726831 -0.246410 12 1 0 1.987083 1.187393 -1.029444 13 6 0 1.360229 -0.722188 -0.246557 14 1 0 1.991186 -1.180402 -1.029691 15 1 0 0.027049 1.104619 1.390771 16 1 0 0.030899 -1.104928 1.390558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904023 0.000000 3 C 3.524600 3.005340 0.000000 4 C 1.327062 3.524366 2.904145 0.000000 5 H 1.098228 3.043692 4.101576 2.131391 0.000000 6 H 1.098282 2.826165 3.942425 2.131310 1.848061 7 H 2.131390 4.101183 3.043929 1.098228 2.514368 8 H 2.131310 3.942306 2.826007 1.098282 3.120337 9 H 4.297744 4.101321 1.097698 3.402160 4.929817 10 H 3.401929 1.097698 4.101321 4.297461 3.351763 11 C 3.298164 1.335975 2.477828 3.577838 3.820347 12 H 4.015615 2.115253 3.404458 4.389534 4.595136 13 C 3.577899 2.477828 1.335975 3.298260 4.270775 14 H 4.389556 3.404458 2.115253 4.015797 5.202935 15 H 2.671175 1.097981 2.801074 3.172755 2.566745 16 H 3.173059 2.801074 1.097982 2.671158 3.485049 6 7 8 9 10 6 H 0.000000 7 H 3.120336 0.000000 8 H 2.514020 1.848061 0.000000 9 H 4.770602 3.352238 3.113651 0.000000 10 H 3.113786 4.929329 4.770512 5.196050 0.000000 11 C 3.064158 4.270670 3.609999 3.473983 2.130580 12 H 3.502751 5.202884 4.268856 4.287423 2.465523 13 C 3.609973 3.820516 3.064181 2.130580 3.473983 14 H 4.268708 4.595457 3.502906 2.465522 4.287423 15 H 3.002493 3.484522 3.816789 3.861260 1.851591 16 H 3.817053 2.566716 3.002182 1.851591 3.861260 11 12 13 14 15 11 C 0.000000 12 H 1.105154 0.000000 13 C 1.449021 2.156932 0.000000 14 H 2.156932 2.367798 1.105154 0.000000 15 H 2.143305 3.115450 2.792031 3.864945 0.000000 16 H 2.792032 3.864945 2.143305 3.115450 2.209551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835414 2.6185157 1.8412361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6185325253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000410 -0.000001 -0.000077 Rot= 1.000000 0.000000 0.000183 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) = 0.794509972399E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-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=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001722687 0.000014474 -0.000042439 2 6 0.000577237 0.000000446 -0.000251319 3 6 0.000576866 0.000001718 -0.000251504 4 6 -0.001723004 -0.000020532 -0.000042375 5 1 -0.000195630 -0.000009083 -0.000049743 6 1 -0.000095767 -0.000009905 0.000044750 7 1 -0.000195711 0.000008432 -0.000049751 8 1 -0.000095854 0.000009534 0.000044742 9 1 0.000065048 0.000002025 -0.000008146 10 1 0.000065083 -0.000001786 -0.000008146 11 6 0.001221108 0.000024811 0.000317447 12 1 0.000146340 -0.000010258 0.000099488 13 6 0.001221224 -0.000020666 0.000317549 14 1 0.000146320 0.000010756 0.000099560 15 1 0.000004703 0.000017231 -0.000110012 16 1 0.000004724 -0.000017197 -0.000110100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723004 RMS 0.000459137 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 = 0.000000029 at pt 35 Maximum DWI gradient std dev = 0.013772402 at pt 17 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23439 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956405 0.660246 -0.363839 2 6 0 0.676534 1.504006 0.592620 3 6 0 0.681759 -1.501894 0.592320 4 6 0 -1.954204 -0.666719 -0.363714 5 1 0 -2.386524 1.253226 0.454394 6 1 0 -1.522188 1.254417 -1.179122 7 1 0 -2.382355 -1.260968 0.454631 8 1 0 -1.518013 -1.259600 -1.178883 9 1 0 0.726232 -2.597159 0.534308 10 1 0 0.717201 2.599431 0.534828 11 6 0 1.371173 0.726876 -0.242956 12 1 0 2.008842 1.187256 -1.019390 13 6 0 1.373689 -0.722187 -0.243103 14 1 0 2.012950 -1.180193 -1.019632 15 1 0 0.023704 1.105149 1.380239 16 1 0 0.027548 -1.105466 1.380020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925596 0.000000 3 C 3.542457 3.005905 0.000000 4 C 1.326967 3.542232 2.925717 0.000000 5 H 1.098241 3.076414 4.126023 2.131288 0.000000 6 H 1.098304 2.834739 3.948752 2.131266 1.848095 7 H 2.131288 4.125642 3.076653 1.098241 2.514197 8 H 2.131266 3.948643 2.834584 1.098304 3.120289 9 H 4.314383 4.101881 1.097702 3.423125 4.951879 10 H 3.422895 1.097702 4.101881 4.314107 3.384058 11 C 3.330440 1.335905 2.477982 3.607606 3.857931 12 H 4.053477 2.115172 3.404451 4.424124 4.636339 13 C 3.607662 2.477982 1.335905 3.330540 4.304412 14 H 4.424146 3.404451 2.115172 4.053665 5.239242 15 H 2.675926 1.098006 2.801879 3.176949 2.586177 16 H 3.177240 2.801879 1.098006 2.675902 3.499708 6 7 8 9 10 6 H 0.000000 7 H 3.120288 0.000000 8 H 2.514021 1.848095 0.000000 9 H 4.777643 3.384534 3.124216 0.000000 10 H 3.124348 4.951399 4.777564 5.196598 0.000000 11 C 3.086461 4.304314 3.628973 3.474090 2.130515 12 H 3.535279 5.239194 4.295493 4.287291 2.465395 13 C 3.628939 3.858106 3.086493 2.130514 3.474090 14 H 4.295342 4.636668 3.535445 2.465395 4.287292 15 H 2.993725 3.499197 3.810254 3.862153 1.851631 16 H 3.810504 2.586148 2.993410 1.851631 3.862153 11 12 13 14 15 11 C 0.000000 12 H 1.105180 0.000000 13 C 1.449065 2.156853 0.000000 14 H 2.156852 2.367452 1.105180 0.000000 15 H 2.143251 3.115403 2.792285 3.865135 0.000000 16 H 2.792285 3.865135 2.143251 3.115403 2.210618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914010 2.5771588 1.8188244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3913414054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000422 -0.000001 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792055311794E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-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 -0.001619910 0.000018747 -0.000015100 2 6 0.000518375 -0.000008577 -0.000278674 3 6 0.000517991 0.000010539 -0.000278848 4 6 -0.001620141 -0.000024440 -0.000015026 5 1 -0.000188190 -0.000011400 -0.000054788 6 1 -0.000085940 -0.000012147 0.000053926 7 1 -0.000188268 0.000010771 -0.000054794 8 1 -0.000086023 0.000011815 0.000053921 9 1 0.000057688 0.000002228 -0.000011216 10 1 0.000057725 -0.000002015 -0.000011215 11 6 0.001174924 0.000029316 0.000317448 12 1 0.000139562 -0.000011044 0.000102873 13 6 0.001175033 -0.000025341 0.000317539 14 1 0.000139532 0.000011516 0.000102940 15 1 0.000003808 0.000017238 -0.000114451 16 1 0.000003835 -0.000017204 -0.000114534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620141 RMS 0.000435397 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016386109 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.48381 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974865 0.660172 -0.363871 2 6 0 0.682279 1.504273 0.589286 3 6 0 0.687500 -1.502140 0.588984 4 6 0 -1.972667 -0.666709 -0.363746 5 1 0 -2.413909 1.253105 0.449662 6 1 0 -1.531561 1.254395 -1.174248 7 1 0 -2.409746 -1.260939 0.449900 8 1 0 -1.527393 -1.259615 -1.174008 9 1 0 0.734030 -2.597392 0.532269 10 1 0 0.725002 2.599691 0.532789 11 6 0 1.384785 0.726918 -0.239374 12 1 0 2.031083 1.187133 -1.008773 13 6 0 1.387301 -0.722182 -0.239520 14 1 0 2.035195 -1.179996 -1.009010 15 1 0 0.019781 1.105640 1.368944 16 1 0 0.023619 -1.105967 1.368719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946427 0.000000 3 C 3.559735 3.006418 0.000000 4 C 1.326883 3.559519 2.946545 0.000000 5 H 1.098256 3.109495 4.150846 2.131200 0.000000 6 H 1.098331 2.841405 3.953695 2.131228 1.848141 7 H 2.131199 4.150476 3.109736 1.098256 2.514047 8 H 2.131228 3.953598 2.841252 1.098331 3.120253 9 H 4.330461 4.102388 1.097706 3.443339 4.974200 10 H 3.443112 1.097706 4.102388 4.330192 3.416573 11 C 3.362618 1.335842 2.478120 3.637327 3.896373 12 H 4.091602 2.115099 3.404443 4.459014 4.678605 13 C 3.637379 2.478120 1.335842 3.362722 4.338886 14 H 4.459036 3.404443 2.115099 4.091795 5.276574 15 H 2.679496 1.098034 2.802624 3.180139 2.605700 16 H 3.180417 2.802624 1.098034 2.679466 3.514459 6 7 8 9 10 6 H 0.000000 7 H 3.120252 0.000000 8 H 2.514014 1.848141 0.000000 9 H 4.783447 3.417048 3.132899 0.000000 10 H 3.133030 4.973729 4.783376 5.197091 0.000000 11 C 3.107619 4.338795 3.647003 3.474183 2.130453 12 H 3.567119 5.276528 4.321647 4.287165 2.465275 13 C 3.646962 3.896553 3.107659 2.130453 3.474183 14 H 4.321494 4.678939 3.567295 2.465275 4.287165 15 H 2.982719 3.513963 3.801944 3.862981 1.851670 16 H 3.802180 2.605669 2.982399 1.851670 3.862980 11 12 13 14 15 11 C 0.000000 12 H 1.105203 0.000000 13 C 1.449102 2.156778 0.000000 14 H 2.156778 2.367133 1.105204 0.000000 15 H 2.143211 3.115368 2.792526 3.865319 0.000000 16 H 2.792526 3.865319 2.143211 3.115368 2.211610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000945 2.5373255 1.7969438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1719670521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000431 -0.000001 -0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789714469034E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-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 -0.001526099 0.000024113 0.000009015 2 6 0.000467349 -0.000016811 -0.000302590 3 6 0.000466952 0.000018599 -0.000302753 4 6 -0.001526246 -0.000029476 0.000009095 5 1 -0.000181195 -0.000014388 -0.000061756 6 1 -0.000077078 -0.000015073 0.000064579 7 1 -0.000181272 0.000013778 -0.000061759 8 1 -0.000077161 0.000014777 0.000064575 9 1 0.000051369 0.000002449 -0.000013796 10 1 0.000051407 -0.000002258 -0.000013794 11 6 0.001129704 0.000033740 0.000317087 12 1 0.000132646 -0.000011833 0.000105978 13 6 0.001129808 -0.000029930 0.000317170 14 1 0.000132607 0.000012279 0.000106041 15 1 0.000003588 0.000017320 -0.000118507 16 1 0.000003620 -0.000017285 -0.000118584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526246 RMS 0.000413898 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 = 0.000000025 at pt 39 Maximum DWI gradient std dev = 0.019536322 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.73324 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993059 0.660103 -0.363626 2 6 0 0.687663 1.504517 0.585564 3 6 0 0.692881 -1.502364 0.585260 4 6 0 -1.990863 -0.666704 -0.363500 5 1 0 -2.442135 1.252992 0.444469 6 1 0 -1.539619 1.254371 -1.168386 7 1 0 -2.437977 -1.260922 0.444708 8 1 0 -1.535455 -1.259622 -1.168144 9 1 0 0.741321 -2.597600 0.529798 10 1 0 0.732297 2.599926 0.530319 11 6 0 1.398506 0.726957 -0.235671 12 1 0 2.053723 1.187024 -0.997612 13 6 0 1.401023 -0.722175 -0.235816 14 1 0 2.057837 -1.179811 -0.997845 15 1 0 0.015322 1.106095 1.356901 16 1 0 0.019154 -1.106433 1.356671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966524 0.000000 3 C 3.576439 3.006885 0.000000 4 C 1.326809 3.576231 2.966640 0.000000 5 H 1.098274 3.143057 4.176138 2.131125 0.000000 6 H 1.098363 2.845997 3.957135 2.131195 1.848199 7 H 2.131125 4.175778 3.143298 1.098274 2.513918 8 H 2.131196 3.957046 2.845845 1.098363 3.120228 9 H 4.345994 4.102847 1.097709 3.462827 4.996872 10 H 3.462602 1.097709 4.102847 4.345732 3.449437 11 C 3.394636 1.335786 2.478246 3.666941 3.935712 12 H 4.129894 2.115034 3.404435 4.494116 4.721937 13 C 3.666990 2.478246 1.335786 3.394742 4.374235 14 H 4.494138 3.404435 2.115034 4.130091 5.314937 15 H 2.681924 1.098064 2.803315 3.182354 2.625492 16 H 3.182620 2.803315 1.098064 2.681887 3.529439 6 7 8 9 10 6 H 0.000000 7 H 3.120227 0.000000 8 H 2.513997 1.848199 0.000000 9 H 4.787922 3.449911 3.139570 0.000000 10 H 3.139700 4.996410 4.787859 5.197534 0.000000 11 C 3.127411 4.374149 3.663896 3.474265 2.130397 12 H 3.598028 5.314893 4.347109 4.287045 2.465164 13 C 3.663849 3.935896 3.127457 2.130397 3.474265 14 H 4.346955 4.722275 3.598211 2.465164 4.287045 15 H 2.969327 3.528958 3.791752 3.863746 1.851708 16 H 3.791976 2.625459 2.969001 1.851708 3.863746 11 12 13 14 15 11 C 0.000000 12 H 1.105226 0.000000 13 C 1.449134 2.156709 0.000000 14 H 2.156708 2.366839 1.105226 0.000000 15 H 2.143182 3.115342 2.792756 3.865497 0.000000 16 H 2.792756 3.865497 2.143182 3.115343 2.212532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096170 2.4989914 1.7756041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9605648544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000438 -0.000001 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787475829980E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-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=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-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 -0.001439626 0.000030930 0.000030721 2 6 0.000422530 -0.000024448 -0.000323959 3 6 0.000422118 0.000026084 -0.000324114 4 6 -0.001439692 -0.000035989 0.000030803 5 1 -0.000174269 -0.000018240 -0.000070993 6 1 -0.000069327 -0.000018877 0.000077173 7 1 -0.000174350 0.000017648 -0.000070995 8 1 -0.000069413 0.000018616 0.000077171 9 1 0.000045852 0.000002679 -0.000016019 10 1 0.000045892 -0.000002508 -0.000016017 11 6 0.001085540 0.000038080 0.000316469 12 1 0.000125649 -0.000012617 0.000108845 13 6 0.001085640 -0.000034430 0.000316543 14 1 0.000125601 0.000013036 0.000108902 15 1 0.000003907 0.000017449 -0.000122230 16 1 0.000003946 -0.000017411 -0.000122299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439692 RMS 0.000394281 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023423624 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.98266 # 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 -2.010963 0.660038 -0.363107 2 6 0 0.692699 1.504739 0.581462 3 6 0 0.697914 -1.502566 0.581156 4 6 0 -2.008769 -0.666703 -0.362980 5 1 0 -2.471304 1.252888 0.438683 6 1 0 -1.546194 1.254344 -1.161403 7 1 0 -2.467150 -1.260917 0.438924 8 1 0 -1.542034 -1.259622 -1.161160 9 1 0 0.748133 -2.597787 0.526913 10 1 0 0.739113 2.600139 0.527435 11 6 0 1.412295 0.726995 -0.231855 12 1 0 2.076682 1.186927 -0.985926 13 6 0 1.414811 -0.722166 -0.231999 14 1 0 2.080798 -1.179638 -0.986156 15 1 0 0.010367 1.106516 1.344126 16 1 0 0.014194 -1.106866 1.343891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.985886 0.000000 3 C 3.592562 3.007310 0.000000 4 C 1.326743 3.592362 2.986000 0.000000 5 H 1.098295 3.177221 4.201996 2.131063 0.000000 6 H 1.098402 2.848318 3.958925 2.131168 1.848271 7 H 2.131063 4.201645 3.177460 1.098295 2.513808 8 H 2.131168 3.958845 2.848167 1.098402 3.120216 9 H 4.360983 4.103264 1.097713 3.481595 5.019986 10 H 3.481374 1.097713 4.103264 4.360728 3.482777 11 C 3.426427 1.335735 2.478361 3.696385 3.975993 12 H 4.168255 2.114975 3.404427 4.529339 4.766344 13 C 3.696431 2.478361 1.335735 3.426534 4.410504 14 H 4.529360 3.404427 2.114975 4.168455 5.354342 15 H 2.683237 1.098096 2.803953 3.183618 2.645741 16 H 3.183874 2.803953 1.098096 2.683194 3.544790 6 7 8 9 10 6 H 0.000000 7 H 3.120215 0.000000 8 H 2.513969 1.848272 0.000000 9 H 4.790956 3.483246 3.144064 0.000000 10 H 3.144195 5.019532 4.790901 5.197934 0.000000 11 C 3.145601 4.410422 3.679444 3.474337 2.130344 12 H 3.627749 5.354301 4.371660 4.286932 2.465060 13 C 3.679393 3.976180 3.145653 2.130344 3.474337 14 H 4.371504 4.766685 3.627938 2.465060 4.286932 15 H 2.953372 3.544322 3.779552 3.864453 1.851746 16 H 3.779764 2.645706 2.953042 1.851746 3.864453 11 12 13 14 15 11 C 0.000000 12 H 1.105247 0.000000 13 C 1.449163 2.156644 0.000000 14 H 2.156644 2.366568 1.105247 0.000000 15 H 2.143164 3.115327 2.792975 3.865668 0.000000 16 H 2.792975 3.865668 2.143164 3.115327 2.213385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1199738 2.4621425 1.7548182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7573799511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000442 -0.000001 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785329114525E-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=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-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=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001359368 0.000039632 0.000050582 2 6 0.000382803 -0.000031589 -0.000343388 3 6 0.000382378 0.000033089 -0.000343532 4 6 -0.001359352 -0.000044410 0.000050663 5 1 -0.000166980 -0.000023197 -0.000082948 6 1 -0.000062955 -0.000023807 0.000092232 7 1 -0.000167070 0.000022623 -0.000082949 8 1 -0.000063050 0.000023575 0.000092230 9 1 0.000040972 0.000002911 -0.000017986 10 1 0.000041015 -0.000002757 -0.000017983 11 6 0.001042484 0.000042324 0.000315653 12 1 0.000118616 -0.000013388 0.000111483 13 6 0.001042576 -0.000038828 0.000315716 14 1 0.000118561 0.000013779 0.000111533 15 1 0.000004664 0.000017598 -0.000125623 16 1 0.000004706 -0.000017554 -0.000125684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359368 RMS 0.000376326 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028316869 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23208 # 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 -2.028548 0.659979 -0.362314 2 6 0 0.697398 1.504941 0.576990 3 6 0 0.702609 -1.502750 0.576683 4 6 0 -2.026356 -0.666705 -0.362187 5 1 0 -2.501520 1.252792 0.432152 6 1 0 -1.551110 1.254314 -1.153142 7 1 0 -2.497368 -1.260924 0.432394 8 1 0 -1.546953 -1.259612 -1.152897 9 1 0 0.754485 -2.597955 0.523629 10 1 0 0.745469 2.600330 0.524152 11 6 0 1.426108 0.727031 -0.227936 12 1 0 2.099878 1.186841 -0.973740 13 6 0 1.428624 -0.722155 -0.228079 14 1 0 2.103996 -1.179475 -0.973965 15 1 0 0.004959 1.106902 1.330637 16 1 0 0.008780 -1.107267 1.330398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004502 0.000000 3 C 3.608092 3.007695 0.000000 4 C 1.326686 3.607899 3.004612 0.000000 5 H 1.098320 3.212106 4.228515 2.131015 0.000000 6 H 1.098448 2.848150 3.958907 2.131146 1.848361 7 H 2.131014 4.228173 3.212343 1.098320 2.513720 8 H 2.131146 3.958835 2.847998 1.098449 3.120217 9 H 4.375420 4.103640 1.097716 3.499639 5.043628 10 H 3.499422 1.097716 4.103640 4.375172 3.516711 11 C 3.457919 1.335690 2.478464 3.725591 4.017262 12 H 4.206581 2.114923 3.404419 4.564585 4.811833 13 C 3.725634 2.478464 1.335690 3.458026 4.447735 14 H 4.564606 3.404419 2.114923 4.206781 5.394799 15 H 2.683464 1.098130 2.804540 3.183956 2.666645 16 H 3.184201 2.804540 1.098131 2.683415 3.560664 6 7 8 9 10 6 H 0.000000 7 H 3.120217 0.000000 8 H 2.513930 1.848361 0.000000 9 H 4.792422 3.517175 3.146191 0.000000 10 H 3.146323 5.043183 4.792374 5.198293 0.000000 11 C 3.161940 4.447658 3.693426 3.474400 2.130294 12 H 3.656016 5.394760 4.395066 4.286825 2.464965 13 C 3.693371 4.017450 3.161994 2.130294 3.474400 14 H 4.394910 4.812175 3.656209 2.464965 4.286825 15 H 2.934662 3.560208 3.765205 3.865103 1.851783 16 H 3.765407 2.666608 2.934326 1.851783 3.865102 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 C 1.449188 2.156584 0.000000 14 H 2.156584 2.366319 1.105267 0.000000 15 H 2.143156 3.115321 2.793182 3.865833 0.000000 16 H 2.793182 3.865833 2.143156 3.115322 2.214172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1311752 2.4267738 1.7346024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5627349990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000445 -0.000001 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783264823336E-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=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001284590 0.000050724 0.000068943 2 6 0.000347460 -0.000038252 -0.000361211 3 6 0.000347025 0.000039634 -0.000361340 4 6 -0.001284490 -0.000055242 0.000069020 5 1 -0.000158808 -0.000029542 -0.000098140 6 1 -0.000058391 -0.000030152 0.000110316 7 1 -0.000158913 0.000028987 -0.000098140 8 1 -0.000058500 0.000029944 0.000110313 9 1 0.000036619 0.000003134 -0.000019762 10 1 0.000036663 -0.000002995 -0.000019758 11 6 0.001000564 0.000046427 0.000314627 12 1 0.000111599 -0.000014126 0.000113854 13 6 0.001000648 -0.000043082 0.000314678 14 1 0.000111537 0.000014490 0.000113898 15 1 0.000005766 0.000017734 -0.000128623 16 1 0.000005811 -0.000017684 -0.000128676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284590 RMS 0.000359915 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034545870 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48150 # 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 -2.045783 0.659923 -0.361251 2 6 0 0.701768 1.505123 0.572159 3 6 0 0.706975 -1.502915 0.571850 4 6 0 -2.043591 -0.666710 -0.361122 5 1 0 -2.532878 1.252705 0.424702 6 1 0 -1.554197 1.254281 -1.143425 7 1 0 -2.528728 -1.260945 0.424945 8 1 0 -1.550041 -1.259592 -1.143180 9 1 0 0.760391 -2.598105 0.519957 10 1 0 0.751380 2.600502 0.520480 11 6 0 1.439900 0.727066 -0.223923 12 1 0 2.123220 1.186766 -0.961083 13 6 0 1.442415 -0.722143 -0.224066 14 1 0 2.127338 -1.179323 -0.961305 15 1 0 -0.000851 1.107255 1.316469 16 1 0 0.002965 -1.107635 1.316226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022358 0.000000 3 C 3.623013 3.008042 0.000000 4 C 1.326635 3.622826 3.022465 0.000000 5 H 1.098350 3.247829 4.255789 2.130980 0.000000 6 H 1.098505 2.845264 3.956918 2.131129 1.848470 7 H 2.130979 4.255455 3.248061 1.098350 2.513653 8 H 2.131129 3.956853 2.845111 1.098506 3.120233 9 H 4.389292 4.103978 1.097719 3.516945 5.067882 10 H 3.516734 1.097719 4.103978 4.389050 3.551350 11 C 3.489033 1.335649 2.478557 3.754483 4.059554 12 H 4.244755 2.114878 3.404411 4.599744 4.858394 13 C 3.754524 2.478557 1.335649 3.489140 4.485965 14 H 4.599764 3.404411 2.114878 4.244955 5.436303 15 H 2.682647 1.098167 2.805078 3.183403 2.688413 16 H 3.183639 2.805078 1.098167 2.682593 3.577222 6 7 8 9 10 6 H 0.000000 7 H 3.120233 0.000000 8 H 2.513876 1.848470 0.000000 9 H 4.792184 3.551805 3.145749 0.000000 10 H 3.145883 5.067445 4.792143 5.198614 0.000000 11 C 3.176170 4.485891 3.705616 3.474456 2.130248 12 H 3.682554 5.436265 4.417089 4.286726 2.464878 13 C 3.705557 4.059741 3.176227 2.130248 3.474456 14 H 4.416933 4.858734 3.682749 2.464878 4.286726 15 H 2.913002 3.576778 3.748577 3.865697 1.851820 16 H 3.748771 2.688374 2.912661 1.851820 3.865696 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 C 1.449211 2.156530 0.000000 14 H 2.156530 2.366092 1.105285 0.000000 15 H 2.143156 3.115324 2.793379 3.865991 0.000000 16 H 2.793379 3.865991 2.143156 3.115324 2.214893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1432295 2.3928847 1.7149754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3769934017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000445 -0.000001 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781273841822E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.001214884 0.000064755 0.000085944 2 6 0.000316135 -0.000044386 -0.000377476 3 6 0.000315693 0.000045662 -0.000377589 4 6 -0.001214698 -0.000069030 0.000086014 5 1 -0.000149121 -0.000037586 -0.000117102 6 1 -0.000056226 -0.000038228 0.000131958 7 1 -0.000149248 0.000037054 -0.000117102 8 1 -0.000056357 0.000038038 0.000131955 9 1 0.000032723 0.000003337 -0.000021391 10 1 0.000032770 -0.000003213 -0.000021386 11 6 0.000959789 0.000050300 0.000313300 12 1 0.000104658 -0.000014804 0.000115864 13 6 0.000959866 -0.000047098 0.000313338 14 1 0.000104590 0.000015140 0.000115899 15 1 0.000007131 0.000017815 -0.000131092 16 1 0.000007179 -0.000017756 -0.000131133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214884 RMS 0.000345015 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042469709 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73092 # 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 -2.062634 0.659871 -0.359922 2 6 0 0.705823 1.505286 0.566988 3 6 0 0.711026 -1.503062 0.566678 4 6 0 -2.060443 -0.666718 -0.359793 5 1 0 -2.565459 1.252626 0.416134 6 1 0 -1.555302 1.254242 -1.132064 7 1 0 -2.561308 -1.260978 0.416378 8 1 0 -1.551147 -1.259560 -1.131817 9 1 0 0.765863 -2.598237 0.515911 10 1 0 0.756858 2.600655 0.516436 11 6 0 1.453620 0.727099 -0.219832 12 1 0 2.146603 1.186701 -0.948002 13 6 0 1.456134 -0.722130 -0.219975 14 1 0 2.150721 -1.179182 -0.948223 15 1 0 -0.006995 1.107574 1.301677 16 1 0 -0.003182 -1.107970 1.301430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039448 0.000000 3 C 3.637315 3.008353 0.000000 4 C 1.326591 3.637135 3.039550 0.000000 5 H 1.098386 3.284491 4.283904 2.130958 0.000000 6 H 1.098575 2.839451 3.952808 2.131116 1.848604 7 H 2.130958 4.283579 3.284718 1.098386 2.513608 8 H 2.131117 3.952749 2.839297 1.098575 3.120266 9 H 4.402585 4.104280 1.097722 3.533502 5.092819 10 H 3.533296 1.097722 4.104280 4.402350 3.586786 11 C 3.519686 1.335613 2.478641 3.782983 4.102880 12 H 4.282648 2.114838 3.404403 4.634695 4.905991 13 C 3.783021 2.478641 1.335613 3.519792 4.525208 14 H 4.634714 3.404403 2.114838 4.282847 5.478824 15 H 2.680858 1.098204 2.805566 3.182018 2.711266 16 H 3.182247 2.805566 1.098205 2.680800 3.594638 6 7 8 9 10 6 H 0.000000 7 H 3.120265 0.000000 8 H 2.513806 1.848604 0.000000 9 H 4.790117 3.587233 3.142546 0.000000 10 H 3.142684 5.092392 4.790082 5.198900 0.000000 11 C 3.188049 4.525137 3.715798 3.474506 2.130206 12 H 3.707093 5.478787 4.437492 4.286635 2.464799 13 C 3.715737 4.103066 3.188107 2.130206 3.474506 14 H 4.437336 4.906327 3.707289 2.464799 4.286635 15 H 2.888227 3.594205 3.729560 3.866235 1.851855 16 H 3.729747 2.711225 2.887883 1.851856 3.866235 11 12 13 14 15 11 C 0.000000 12 H 1.105301 0.000000 13 C 1.449232 2.156481 0.000000 14 H 2.156481 2.365886 1.105302 0.000000 15 H 2.143163 3.115334 2.793562 3.866140 0.000000 16 H 2.793562 3.866140 2.143163 3.115334 2.215547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1561347 2.3604726 1.6959554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2004992619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000444 -0.000001 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779347294130E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.001150127 0.000082248 0.000101518 2 6 0.000288766 -0.000049855 -0.000391916 3 6 0.000288322 0.000051036 -0.000392010 4 6 -0.001149854 -0.000086297 0.000101574 5 1 -0.000137171 -0.000047631 -0.000140276 6 1 -0.000057219 -0.000048336 0.000157552 7 1 -0.000137328 0.000047128 -0.000140277 8 1 -0.000057380 0.000048153 0.000157545 9 1 0.000029254 0.000003507 -0.000022888 10 1 0.000029302 -0.000003395 -0.000022882 11 6 0.000920151 0.000053793 0.000311466 12 1 0.000097872 -0.000015376 0.000117346 13 6 0.000920220 -0.000050730 0.000311489 14 1 0.000097800 0.000015684 0.000117370 15 1 0.000008671 0.000017780 -0.000132791 16 1 0.000008720 -0.000017711 -0.000132819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150127 RMS 0.000331664 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 = 0.000000095 at pt 41 Maximum DWI gradient std dev = 0.052404368 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98033 # 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 -2.079076 0.659823 -0.358340 2 6 0 0.709586 1.505431 0.561506 3 6 0 0.714786 -1.503192 0.561195 4 6 0 -2.076885 -0.666727 -0.358210 5 1 0 -2.599307 1.252557 0.406234 6 1 0 -1.554319 1.254197 -1.118865 7 1 0 -2.595156 -1.261026 0.406479 8 1 0 -1.550165 -1.259513 -1.118618 9 1 0 0.770920 -2.598353 0.511512 10 1 0 0.761922 2.600791 0.512038 11 6 0 1.467216 0.727132 -0.215681 12 1 0 2.169906 1.186646 -0.934568 13 6 0 1.469729 -0.722117 -0.215824 14 1 0 2.174021 -1.179051 -0.934787 15 1 0 -0.013378 1.107859 1.286349 16 1 0 -0.009567 -1.108271 1.286101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055782 0.000000 3 C 3.651005 3.008627 0.000000 4 C 1.326552 3.650831 3.055880 0.000000 5 H 1.098429 3.322171 4.312930 2.130950 0.000000 6 H 1.098658 2.830553 3.946471 2.131108 1.848764 7 H 2.130950 4.312614 3.322393 1.098428 2.513586 8 H 2.131108 3.946417 2.830398 1.098658 3.120315 9 H 4.415296 4.104547 1.097724 3.549309 5.118498 10 H 3.549110 1.097724 4.104547 4.415068 3.623091 11 C 3.549799 1.335580 2.478716 3.811012 4.147223 12 H 4.320119 2.114804 3.404396 4.669305 4.954541 13 C 3.811048 2.478716 1.335580 3.549903 4.565451 14 H 4.669324 3.404395 2.114804 4.320315 5.522292 15 H 2.678217 1.098243 2.806003 3.179904 2.735428 16 H 3.180127 2.806003 1.098243 2.678156 3.613090 6 7 8 9 10 6 H 0.000000 7 H 3.120315 0.000000 8 H 2.513714 1.848764 0.000000 9 H 4.786127 3.623527 3.136440 0.000000 10 H 3.136580 5.118080 4.786098 5.199152 0.000000 11 C 3.197376 4.565383 3.723794 3.474549 2.130167 12 H 3.729394 5.522257 4.456063 4.286552 2.464729 13 C 3.723731 4.147405 3.197435 2.130167 3.474549 14 H 4.455906 4.954872 3.729588 2.464729 4.286552 15 H 2.860240 3.612667 3.708103 3.866718 1.851889 16 H 3.708285 2.735386 2.859893 1.851889 3.866718 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 C 1.449252 2.156437 0.000000 14 H 2.156437 2.365701 1.105316 0.000000 15 H 2.143177 3.115350 2.793732 3.866279 0.000000 16 H 2.793732 3.866279 2.143177 3.115350 2.216133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1698688 2.3295207 1.6775562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0334800783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000440 -0.000001 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777476638008E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-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=5.83D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090468 0.000103556 0.000115363 2 6 0.000265589 -0.000054442 -0.000403892 3 6 0.000265151 0.000055541 -0.000403959 4 6 -0.001090101 -0.000107399 0.000115403 5 1 -0.000122148 -0.000059883 -0.000167817 6 1 -0.000062235 -0.000060674 0.000187142 7 1 -0.000122344 0.000059423 -0.000167822 8 1 -0.000062436 0.000060486 0.000187129 9 1 0.000026207 0.000003628 -0.000024243 10 1 0.000026255 -0.000003527 -0.000024236 11 6 0.000881617 0.000056692 0.000308795 12 1 0.000091338 -0.000015779 0.000118055 13 6 0.000881675 -0.000053759 0.000308800 14 1 0.000091264 0.000016060 0.000118065 15 1 0.000010294 0.000017556 -0.000133386 16 1 0.000010341 -0.000017477 -0.000133397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090468 RMS 0.000319944 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 = 0.000000124 at pt 43 Maximum DWI gradient std dev = 0.064522603 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22974 # 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 -2.095095 0.659778 -0.356528 2 6 0 0.713093 1.505558 0.555760 3 6 0 0.718289 -1.503305 0.555447 4 6 0 -2.092903 -0.666738 -0.356398 5 1 0 -2.634418 1.252497 0.394782 6 1 0 -1.551228 1.254143 -1.103659 7 1 0 -2.630266 -1.261089 0.395027 8 1 0 -1.547073 -1.259450 -1.103412 9 1 0 0.775590 -2.598454 0.506792 10 1 0 0.766598 2.600910 0.507319 11 6 0 1.480633 0.727164 -0.211493 12 1 0 2.192987 1.186602 -0.920874 13 6 0 1.483144 -0.722104 -0.211636 14 1 0 2.197099 -1.178931 -0.921093 15 1 0 -0.019870 1.108109 1.270617 16 1 0 -0.016060 -1.108537 1.270368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071405 0.000000 3 C 3.664117 3.008868 0.000000 4 C 1.326518 3.663949 3.071500 0.000000 5 H 1.098477 3.360920 4.342914 2.130956 0.000000 6 H 1.098757 2.818516 3.937875 2.131102 1.848953 7 H 2.130956 4.342606 3.361135 1.098477 2.513589 8 H 2.131102 3.937826 2.818359 1.098757 3.120381 9 H 4.427441 4.104781 1.097727 3.564391 5.144952 10 H 3.564198 1.097727 4.104781 4.427221 3.660299 11 C 3.579303 1.335550 2.478781 3.838506 4.192516 12 H 4.357026 2.114774 3.404387 4.703441 5.003912 13 C 3.838539 2.478781 1.335550 3.579404 4.606637 14 H 4.703457 3.404387 2.114774 4.357217 5.566590 15 H 2.674913 1.098281 2.806390 3.177220 2.761122 16 H 3.177438 2.806390 1.098282 2.674852 3.632758 6 7 8 9 10 6 H 0.000000 7 H 3.120381 0.000000 8 H 2.513596 1.848954 0.000000 9 H 4.780182 3.660724 3.127372 0.000000 10 H 3.127515 5.144544 4.780157 5.199372 0.000000 11 C 3.204036 4.606573 3.729499 3.474587 2.130132 12 H 3.749282 5.566557 4.472643 4.286478 2.464668 13 C 3.729433 4.192695 3.204095 2.130132 3.474587 14 H 4.472486 5.004236 3.749473 2.464668 4.286478 15 H 2.829058 3.632344 3.684250 3.867143 1.851921 16 H 3.684427 2.761081 2.828711 1.851921 3.867143 11 12 13 14 15 11 C 0.000000 12 H 1.105329 0.000000 13 C 1.449270 2.156398 0.000000 14 H 2.156398 2.365536 1.105329 0.000000 15 H 2.143194 3.115370 2.793887 3.866406 0.000000 16 H 2.793887 3.866406 2.143194 3.115370 2.216649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1843786 2.2999828 1.6597795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8759083308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.775654068273E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-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 -0.001036305 0.000128670 0.000126936 2 6 0.000247110 -0.000057869 -0.000412352 3 6 0.000246687 0.000058897 -0.000412388 4 6 -0.001035850 -0.000132316 0.000126958 5 1 -0.000103282 -0.000074357 -0.000199342 6 1 -0.000072133 -0.000075219 0.000220152 7 1 -0.000103525 0.000073944 -0.000199351 8 1 -0.000072379 0.000075008 0.000220132 9 1 0.000023612 0.000003680 -0.000025412 10 1 0.000023661 -0.000003588 -0.000025405 11 6 0.000844119 0.000058724 0.000304822 12 1 0.000085168 -0.000015942 0.000117677 13 6 0.000844167 -0.000055916 0.000304805 14 1 0.000085094 0.000016196 0.000117672 15 1 0.000011906 0.000017058 -0.000132456 16 1 0.000011951 -0.000016969 -0.000132448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036305 RMS 0.000309946 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 = 0.000000169 at pt 15 Maximum DWI gradient std dev = 0.079316136 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47915 # 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 -2.110703 0.659735 -0.354525 2 6 0 0.716404 1.505668 0.549814 3 6 0 0.721597 -1.503401 0.549502 4 6 0 -2.108511 -0.666751 -0.354396 5 1 0 -2.670722 1.252448 0.381572 6 1 0 -1.546128 1.254077 -1.086324 7 1 0 -2.666570 -1.261167 0.381816 8 1 0 -1.541973 -1.259366 -1.086078 9 1 0 0.779919 -2.598540 0.501797 10 1 0 0.770934 2.601013 0.502325 11 6 0 1.493823 0.727195 -0.207298 12 1 0 2.215698 1.186566 -0.907047 13 6 0 1.496332 -0.722091 -0.207441 14 1 0 2.219805 -1.178823 -0.907267 15 1 0 -0.026303 1.108322 1.254660 16 1 0 -0.022493 -1.108767 1.254412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086416 0.000000 3 C 3.676730 3.009073 0.000000 4 C 1.326488 3.676567 3.086507 0.000000 5 H 1.098530 3.400742 4.373869 2.130975 0.000000 6 H 1.098871 2.803443 3.927109 2.131097 1.849171 7 H 2.130975 4.373569 3.400951 1.098530 2.513619 8 H 2.131097 3.927063 2.803288 1.098871 3.120462 9 H 4.439070 4.104981 1.097729 3.578814 5.172184 10 H 3.578628 1.097729 4.104981 4.438857 3.698406 11 C 3.608162 1.335522 2.478838 3.865428 4.238643 12 H 4.393242 2.114747 3.404378 4.736981 5.053907 13 C 3.865459 2.478838 1.335522 3.608261 4.648664 14 H 4.736994 3.404378 2.114747 4.393427 5.611545 15 H 2.671222 1.098319 2.806724 3.174199 2.788549 16 H 3.174413 2.806724 1.098319 2.671163 3.653807 6 7 8 9 10 6 H 0.000000 7 H 3.120461 0.000000 8 H 2.513446 1.849172 0.000000 9 H 4.772346 3.698817 3.115433 0.000000 10 H 3.115577 5.171788 4.772326 5.199561 0.000000 11 C 3.208051 4.648603 3.732926 3.474621 2.130100 12 H 3.766700 5.611515 4.487174 4.286413 2.464616 13 C 3.732859 4.238817 3.208109 2.130100 3.474621 14 H 4.487015 5.054223 3.766886 2.464616 4.286412 15 H 2.794874 3.653402 3.658177 3.867509 1.851950 16 H 3.658352 2.788510 2.794530 1.851950 3.867509 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449289 2.156365 0.000000 14 H 2.156365 2.365392 1.105339 0.000000 15 H 2.143213 3.115392 2.794024 3.866518 0.000000 16 H 2.794024 3.866518 2.143213 3.115392 2.217093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1995689 2.2717638 1.6426055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7273256936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.773873270917E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 -0.000988271 0.000156921 0.000135440 2 6 0.000234066 -0.000059836 -0.000415843 3 6 0.000233670 0.000060809 -0.000415836 4 6 -0.000987729 -0.000160397 0.000135437 5 1 -0.000080078 -0.000090703 -0.000233594 6 1 -0.000087503 -0.000091553 0.000255066 7 1 -0.000080376 0.000090360 -0.000233614 8 1 -0.000087802 0.000091299 0.000255032 9 1 0.000021529 0.000003648 -0.000026314 10 1 0.000021577 -0.000003565 -0.000026306 11 6 0.000807553 0.000059598 0.000298968 12 1 0.000079464 -0.000015790 0.000115866 13 6 0.000807584 -0.000056910 0.000298923 14 1 0.000079391 0.000016019 0.000115842 15 1 0.000013442 0.000016214 -0.000129550 16 1 0.000013483 -0.000016115 -0.000129519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988271 RMS 0.000301698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097380824 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72856 # 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 -2.125951 0.659695 -0.352387 2 6 0 0.719603 1.505761 0.543757 3 6 0 0.724794 -1.503480 0.543445 4 6 0 -2.123759 -0.666764 -0.352259 5 1 0 -2.708070 1.252410 0.366443 6 1 0 -1.539281 1.253996 -1.066825 7 1 0 -2.703916 -1.261260 0.366686 8 1 0 -1.535127 -1.259262 -1.066581 9 1 0 0.783979 -2.598611 0.496592 10 1 0 0.775001 2.601100 0.497122 11 6 0 1.506749 0.727226 -0.203127 12 1 0 2.237887 1.186541 -0.893240 13 6 0 1.509255 -0.722079 -0.203271 14 1 0 2.241987 -1.178725 -0.893464 15 1 0 -0.032468 1.108499 1.238705 16 1 0 -0.028656 -1.108958 1.238462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100980 0.000000 3 C 3.688981 3.009245 0.000000 4 C 1.326461 3.688823 3.101069 0.000000 5 H 1.098586 3.441593 4.405770 2.131005 0.000000 6 H 1.098998 2.785662 3.914419 2.131089 1.849412 7 H 2.131004 4.405479 3.441797 1.098586 2.513674 8 H 2.131089 3.914377 2.785510 1.098998 3.120552 9 H 4.450283 4.105148 1.097730 3.592704 5.200164 10 H 3.592526 1.097730 4.105148 4.450078 3.737355 11 C 3.636392 1.335496 2.478885 3.891791 4.285432 12 H 4.428676 2.114722 3.404368 4.769838 5.104275 13 C 3.891819 2.478885 1.335496 3.636489 4.691376 14 H 4.769846 3.404368 2.114722 4.428854 5.656929 15 H 2.667522 1.098354 2.807002 3.171155 2.817871 16 H 3.171369 2.807002 1.098354 2.667468 3.676375 6 7 8 9 10 6 H 0.000000 7 H 3.120552 0.000000 8 H 2.513261 1.849413 0.000000 9 H 4.762814 3.737753 3.100907 0.000000 10 H 3.101051 5.199780 4.762799 5.199719 0.000000 11 C 3.209636 4.691319 3.734260 3.474651 2.130072 12 H 3.781756 5.656904 4.499737 4.286357 2.464573 13 C 3.734190 4.285602 3.209694 2.130072 3.474651 14 H 4.499575 5.104581 3.781937 2.464573 4.286357 15 H 2.758102 3.675978 3.630237 3.867814 1.851975 16 H 3.630412 2.817838 2.757766 1.851975 3.867814 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 C 1.449307 2.156338 0.000000 14 H 2.156337 2.365270 1.105346 0.000000 15 H 2.143231 3.115412 2.794140 3.866612 0.000000 16 H 2.794140 3.866612 2.143231 3.115412 2.217460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2152940 2.2446999 1.6259831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5866555375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000421 -0.000001 -0.000089 Rot= 1.000000 -0.000001 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772130473150E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-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 -0.000947135 0.000186767 0.000139871 2 6 0.000227323 -0.000060095 -0.000412596 3 6 0.000226960 0.000061028 -0.000412543 4 6 -0.000946511 -0.000190093 0.000139841 5 1 -0.000052606 -0.000108080 -0.000268224 6 1 -0.000108346 -0.000108728 0.000289217 7 1 -0.000052962 0.000107822 -0.000268258 8 1 -0.000108700 0.000108409 0.000289165 9 1 0.000020037 0.000003524 -0.000026824 10 1 0.000020083 -0.000003447 -0.000026816 11 6 0.000771768 0.000059057 0.000290597 12 1 0.000074290 -0.000015266 0.000112296 13 6 0.000771785 -0.000056479 0.000290527 14 1 0.000074224 0.000015471 0.000112249 15 1 0.000014879 0.000014975 -0.000124280 16 1 0.000014911 -0.000014866 -0.000124222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947135 RMS 0.000295055 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 = 0.000000272 at pt 47 Maximum DWI gradient std dev = 0.118605097 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97798 # 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 -2.140939 0.659656 -0.350189 2 6 0 0.722806 1.505836 0.537695 3 6 0 0.727995 -1.503541 0.537385 4 6 0 -2.138747 -0.666778 -0.350063 5 1 0 -2.746229 1.252382 0.349316 6 1 0 -1.531137 1.253900 -1.045250 7 1 0 -2.742076 -1.261367 0.349555 8 1 0 -1.526984 -1.259136 -1.045010 9 1 0 0.787873 -2.598667 0.491263 10 1 0 0.778902 2.601172 0.491793 11 6 0 1.519397 0.727256 -0.199015 12 1 0 2.259420 1.186525 -0.879630 13 6 0 1.521900 -0.722067 -0.199160 14 1 0 2.263511 -1.178640 -0.879859 15 1 0 -0.038122 1.108635 1.223020 16 1 0 -0.034306 -1.109108 1.222784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115348 0.000000 3 C 3.701080 3.009381 0.000000 4 C 1.326436 3.700926 3.115437 0.000000 5 H 1.098639 3.483380 4.438549 2.131041 0.000000 6 H 1.099133 2.765763 3.900242 2.131075 1.849666 7 H 2.131041 4.438267 3.483579 1.098639 2.513752 8 H 2.131075 3.900203 2.765617 1.099134 3.120645 9 H 4.461239 4.105281 1.097732 3.606263 5.228825 10 H 3.606091 1.097732 4.105281 4.461042 3.777047 11 C 3.664080 1.335471 2.478923 3.917674 4.332665 12 H 4.463301 2.114698 3.404356 4.801983 5.154722 13 C 3.917698 2.478923 1.335471 3.664173 4.734575 14 H 4.801985 3.404356 2.114698 4.463470 5.702476 15 H 2.664284 1.098386 2.807222 3.168487 2.849187 16 H 3.168702 2.807222 1.098386 2.664240 3.700555 6 7 8 9 10 6 H 0.000000 7 H 3.120645 0.000000 8 H 2.513040 1.849666 0.000000 9 H 4.751942 3.777432 3.084322 0.000000 10 H 3.084465 5.228453 4.751931 5.199847 0.000000 11 C 3.209241 4.734522 3.733886 3.474677 2.130048 12 H 3.794771 5.702458 4.510594 4.286312 2.464540 13 C 3.733812 4.332830 3.209299 2.130048 3.474677 14 H 4.510428 5.155017 3.794945 2.464540 4.286312 15 H 2.719420 3.700165 3.600974 3.868053 1.851995 16 H 3.601151 2.849163 2.719097 1.851996 3.868053 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449326 2.156316 0.000000 14 H 2.156316 2.365168 1.105349 0.000000 15 H 2.143245 3.115430 2.794233 3.866684 0.000000 16 H 2.794233 3.866684 2.143245 3.115430 2.217747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2313538 2.2185456 1.6098216 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4520532523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.770425526898E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913610 0.000215671 0.000139146 2 6 0.000227620 -0.000058524 -0.000400814 3 6 0.000227305 0.000059441 -0.000400705 4 6 -0.000912930 -0.000218874 0.000139081 5 1 -0.000021846 -0.000125075 -0.000299761 6 1 -0.000133668 -0.000125208 0.000318867 7 1 -0.000022256 0.000124922 -0.000299813 8 1 -0.000134070 0.000124802 0.000318794 9 1 0.000019216 0.000003312 -0.000026789 10 1 0.000019258 -0.000003239 -0.000026781 11 6 0.000736603 0.000056939 0.000279130 12 1 0.000069655 -0.000014347 0.000106738 13 6 0.000736596 -0.000054467 0.000279023 14 1 0.000069596 0.000014531 0.000106670 15 1 0.000016253 0.000013349 -0.000116434 16 1 0.000016277 -0.000013232 -0.000116352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913610 RMS 0.000289592 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 = 0.000000356 at pt 15 Maximum DWI gradient std dev = 0.138146647 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22740 # 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 -2.155819 0.659618 -0.348021 2 6 0 0.726157 1.505893 0.531755 3 6 0 0.731344 -1.503584 0.531447 4 6 0 -2.153628 -0.666792 -0.347898 5 1 0 -2.784895 1.252362 0.330228 6 1 0 -1.522325 1.253789 -1.021845 7 1 0 -2.780743 -1.261485 0.330462 8 1 0 -1.518174 -1.258993 -1.021611 9 1 0 0.791738 -2.598708 0.485916 10 1 0 0.782774 2.601227 0.486447 11 6 0 1.531777 0.727286 -0.194995 12 1 0 2.280188 1.186518 -0.866401 13 6 0 1.534277 -0.722056 -0.195142 14 1 0 2.284269 -1.178568 -0.866639 15 1 0 -0.043004 1.108730 1.207894 16 1 0 -0.039182 -1.109213 1.207667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129852 0.000000 3 C 3.713303 3.009482 0.000000 4 C 1.326412 3.713154 3.129941 0.000000 5 H 1.098683 3.525958 4.472099 2.131080 0.000000 6 H 1.099269 2.744613 3.885209 2.131051 1.849915 7 H 2.131080 4.471828 3.526154 1.098683 2.513850 8 H 2.131051 3.885172 2.744476 1.099269 3.120729 9 H 4.472162 4.105381 1.097732 3.619769 5.258068 10 H 3.619602 1.097732 4.105381 4.471973 3.817343 11 C 3.691390 1.335447 2.478950 3.943228 4.380094 12 H 4.497166 2.114676 3.404342 4.833460 5.204933 13 C 3.943247 2.478950 1.335447 3.691480 4.778032 14 H 4.833453 3.404342 2.114676 4.497325 5.747898 15 H 2.662059 1.098413 2.807380 3.166654 2.882515 16 H 3.166873 2.807380 1.098414 2.662029 3.726376 6 7 8 9 10 6 H 0.000000 7 H 3.120729 0.000000 8 H 2.512785 1.849915 0.000000 9 H 4.740249 3.817715 3.066459 0.000000 10 H 3.066597 5.257711 4.740243 5.199943 0.000000 11 C 3.207558 4.777985 3.732399 3.474699 2.130029 12 H 3.806284 5.747888 4.520196 4.286278 2.464518 13 C 3.732320 4.380255 3.207617 2.130029 3.474699 14 H 4.520023 5.205216 3.806450 2.464518 4.286278 15 H 2.679770 3.725992 3.571125 3.868222 1.852011 16 H 3.571305 2.882504 2.679465 1.852011 3.868222 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 C 1.449345 2.156300 0.000000 14 H 2.156300 2.365089 1.105350 0.000000 15 H 2.143253 3.115442 2.794298 3.866732 0.000000 16 H 2.794298 3.866732 2.143253 3.115442 2.217947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2474960 2.1929759 1.5939908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3208705752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.768762488528E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=5.83D-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 -0.000888006 0.000240313 0.000132359 2 6 0.000235178 -0.000055186 -0.000379143 3 6 0.000234913 0.000056105 -0.000378979 4 6 -0.000887289 -0.000243419 0.000132260 5 1 0.000010089 -0.000139803 -0.000324038 6 1 -0.000161200 -0.000139014 0.000339779 7 1 0.000009635 0.000139764 -0.000324111 8 1 -0.000161641 0.000138508 0.000339686 9 1 0.000019125 0.000003031 -0.000026046 10 1 0.000019166 -0.000002959 -0.000026037 11 6 0.000701909 0.000053225 0.000264162 12 1 0.000065512 -0.000013053 0.000099153 13 6 0.000701881 -0.000050856 0.000264025 14 1 0.000065461 0.000013219 0.000099063 15 1 0.000017626 0.000011414 -0.000106119 16 1 0.000017641 -0.000011291 -0.000106013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888006 RMS 0.000284567 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 = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158037402 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47682 # 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 -2.170783 0.659579 -0.345987 2 6 0 0.729817 1.505932 0.526072 3 6 0 0.735003 -1.503608 0.525767 4 6 0 -2.168593 -0.666806 -0.345867 5 1 0 -2.823708 1.252345 0.309366 6 1 0 -1.513607 1.253668 -0.997023 7 1 0 -2.819557 -1.261607 0.309594 8 1 0 -1.509460 -1.258839 -0.996797 9 1 0 0.795740 -2.598731 0.480680 10 1 0 0.786783 2.601267 0.481212 11 6 0 1.543925 0.727316 -0.191101 12 1 0 2.300121 1.186522 -0.853743 13 6 0 1.546421 -0.722046 -0.191250 14 1 0 2.304189 -1.178508 -0.853991 15 1 0 -0.046855 1.108780 1.193615 16 1 0 -0.043024 -1.109271 1.193400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.144881 0.000000 3 C 3.725980 3.009544 0.000000 4 C 1.326388 3.725835 3.144973 0.000000 5 H 1.098713 3.569146 4.506277 2.131114 0.000000 6 H 1.099394 2.723308 3.870104 2.131016 1.850139 7 H 2.131115 4.506016 3.569341 1.098713 2.513956 8 H 2.131016 3.870070 2.723183 1.099395 3.120794 9 H 4.483327 4.105443 1.097732 3.633563 5.287773 10 H 3.633401 1.097732 4.105443 4.483147 3.858077 11 C 3.718552 1.335422 2.478967 3.968667 4.427453 12 H 4.530393 2.114655 3.404326 4.864377 5.254595 13 C 3.968681 2.478967 1.335422 3.718640 4.821499 14 H 4.864361 3.404326 2.114655 4.530542 5.792907 15 H 2.661433 1.098436 2.807471 3.166146 2.917776 16 H 3.166370 2.807471 1.098436 2.661421 3.753791 6 7 8 9 10 6 H 0.000000 7 H 3.120794 0.000000 8 H 2.512510 1.850140 0.000000 9 H 4.728389 3.858438 3.048310 0.000000 10 H 3.048442 5.287431 4.728388 5.200006 0.000000 11 C 3.205473 4.821460 3.730565 3.474717 2.130014 12 H 3.817009 5.792908 4.529145 4.286255 2.464508 13 C 3.730480 4.427610 3.205535 2.130014 3.474717 14 H 4.528963 5.254865 3.817167 2.464508 4.286255 15 H 2.640312 3.753412 3.541573 3.868318 1.852022 16 H 3.541757 2.917783 2.640032 1.852022 3.868317 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449364 2.156291 0.000000 14 H 2.156290 2.365033 1.105349 0.000000 15 H 2.143253 3.115448 2.794334 3.866754 0.000000 16 H 2.794334 3.866754 2.143253 3.115447 2.218054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2634260 2.1676151 1.5783332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1898266295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.767149019359E-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=1.75D-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 -0.000869716 0.000257208 0.000119178 2 6 0.000249192 -0.000050323 -0.000347353 3 6 0.000248975 0.000051269 -0.000347141 4 6 -0.000868988 -0.000260243 0.000119050 5 1 0.000040019 -0.000150212 -0.000337125 6 1 -0.000187462 -0.000148126 0.000348317 7 1 0.000039538 0.000150287 -0.000337219 8 1 -0.000187923 0.000147521 0.000348207 9 1 0.000019748 0.000002707 -0.000024487 10 1 0.000019785 -0.000002633 -0.000024478 11 6 0.000667635 0.000048057 0.000245669 12 1 0.000061790 -0.000011456 0.000089749 13 6 0.000667583 -0.000045790 0.000245502 14 1 0.000061750 0.000011607 0.000089640 15 1 0.000019035 0.000009316 -0.000093818 16 1 0.000019039 -0.000009187 -0.000093694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869716 RMS 0.000279043 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175325772 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72624 # 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 -2.186033 0.659541 -0.344191 2 6 0 0.733946 1.505950 0.520783 3 6 0 0.739132 -1.503610 0.520481 4 6 0 -2.183844 -0.666821 -0.344075 5 1 0 -2.862284 1.252328 0.287063 6 1 0 -1.505776 1.253543 -0.971337 7 1 0 -2.858135 -1.261727 0.287282 8 1 0 -1.501632 -1.258685 -0.971120 9 1 0 0.800056 -2.598735 0.475702 10 1 0 0.791106 2.601288 0.476235 11 6 0 1.555886 0.727346 -0.187367 12 1 0 2.319174 1.186536 -0.841830 13 6 0 1.558377 -0.722035 -0.187518 14 1 0 2.323229 -1.178461 -0.842090 15 1 0 -0.049447 1.108783 1.180444 16 1 0 -0.045606 -1.109277 1.180244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160833 0.000000 3 C 3.739448 3.009565 0.000000 4 C 1.326363 3.739307 3.160928 0.000000 5 H 1.098723 3.612730 4.540911 2.131137 0.000000 6 H 1.099501 2.703051 3.855779 2.130970 1.850320 7 H 2.131137 4.540662 3.612925 1.098723 2.514058 8 H 2.130970 3.855748 2.702941 1.099501 3.120830 9 H 4.495032 4.105465 1.097732 3.648012 5.317801 10 H 3.647854 1.097732 4.105465 4.494861 3.899069 11 C 3.745817 1.335397 2.478971 3.994226 4.474473 12 H 4.563141 2.114636 3.404307 4.894882 5.303417 13 C 3.994234 2.478971 1.335397 3.745902 4.864728 14 H 4.894854 3.404307 2.114636 4.563278 5.837231 15 H 2.662955 1.098454 2.807492 3.167425 2.954790 16 H 3.167656 2.807491 1.098454 2.662964 3.782674 6 7 8 9 10 6 H 0.000000 7 H 3.120830 0.000000 8 H 2.512231 1.850321 0.000000 9 H 4.717079 3.899418 3.030973 0.000000 10 H 3.031097 5.317476 4.717083 5.200031 0.000000 11 C 3.203945 4.864697 3.729209 3.474730 2.130003 12 H 3.827728 5.837244 4.538103 4.286244 2.464510 13 C 3.729117 4.474627 3.204010 2.130003 3.474730 14 H 4.537910 5.303673 3.827877 2.464510 4.286244 15 H 2.602309 3.782299 3.513257 3.868334 1.852029 16 H 3.513448 2.954817 2.602057 1.852029 3.868334 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 C 1.449383 2.156288 0.000000 14 H 2.156288 2.365001 1.105345 0.000000 15 H 2.143244 3.115446 2.794337 3.866746 0.000000 16 H 2.794337 3.866746 2.143244 3.115446 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2788286 2.1420969 1.5626925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0554580961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000403 -0.000001 -0.000084 Rot= 1.000000 -0.000001 0.000309 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) = 0.765594230845E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-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=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856774 0.000263781 0.000100286 2 6 0.000267498 -0.000044356 -0.000306960 3 6 0.000267321 0.000045345 -0.000306718 4 6 -0.000856054 -0.000266766 0.000100139 5 1 0.000064385 -0.000154685 -0.000336734 6 1 -0.000208510 -0.000151151 0.000342898 7 1 0.000063899 0.000154857 -0.000336842 8 1 -0.000208971 0.000150463 0.000342782 9 1 0.000020951 0.000002368 -0.000022125 10 1 0.000020987 -0.000002290 -0.000022114 11 6 0.000633832 0.000041755 0.000224142 12 1 0.000058437 -0.000009667 0.000079026 13 6 0.000633758 -0.000039591 0.000223953 14 1 0.000058404 0.000009806 0.000078903 15 1 0.000020419 0.000007235 -0.000080385 16 1 0.000020417 -0.000007105 -0.000080250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856774 RMS 0.000272184 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188244252 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 9.97565 # 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 -2.201734 0.659501 -0.342723 2 6 0 0.738675 1.505948 0.516008 3 6 0 0.743860 -1.503589 0.515711 4 6 0 -2.199548 -0.666836 -0.342612 5 1 0 -2.900266 1.252303 0.263752 6 1 0 -1.499507 1.253425 -0.945391 7 1 0 -2.896120 -1.261837 0.263962 8 1 0 -1.495367 -1.258542 -0.945184 9 1 0 0.804846 -2.598718 0.471129 10 1 0 0.795903 2.601289 0.471663 11 6 0 1.567698 0.727375 -0.183823 12 1 0 2.337327 1.186561 -0.830812 13 6 0 1.570185 -0.722025 -0.183978 14 1 0 2.341366 -1.178429 -0.831088 15 1 0 -0.050626 1.108738 1.168585 16 1 0 -0.046774 -1.109230 1.168401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.178033 0.000000 3 C 3.753983 3.009541 0.000000 4 C 1.326338 3.753847 3.178132 0.000000 5 H 1.098714 3.656481 4.575815 2.131144 0.000000 6 H 1.099582 2.684941 3.842999 2.130916 1.850447 7 H 2.131145 4.575576 3.656676 1.098714 2.514144 8 H 2.130916 3.842971 2.684846 1.099582 3.120835 9 H 4.507534 4.105444 1.097731 3.663430 5.348011 10 H 3.663277 1.097731 4.105444 4.507372 3.940134 11 C 3.773391 1.335372 2.478962 4.020097 4.520904 12 H 4.595552 2.114620 3.404286 4.925104 5.351146 13 C 4.020098 2.478962 1.335372 3.773473 4.907481 14 H 4.925063 3.404286 2.114620 4.595676 5.880632 15 H 2.667045 1.098466 2.807438 3.170842 2.993289 16 H 3.171081 2.807437 1.098466 2.667078 3.812826 6 7 8 9 10 6 H 0.000000 7 H 3.120835 0.000000 8 H 2.511971 1.850448 0.000000 9 H 4.706971 3.940472 3.015459 0.000000 10 H 3.015574 5.347702 4.706981 5.200014 0.000000 11 C 3.203820 4.907459 3.729062 3.474737 2.129996 12 H 3.839126 5.880659 4.547653 4.286244 2.464525 13 C 3.728963 4.521055 3.203887 2.129996 3.474737 14 H 4.547448 5.351388 3.839265 2.464525 4.286243 15 H 2.566921 3.812454 3.487020 3.868269 1.852031 16 H 3.487219 2.993338 2.566702 1.852031 3.868269 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449402 2.156294 0.000000 14 H 2.156294 2.364994 1.105339 0.000000 15 H 2.143226 3.115439 2.794307 3.866711 0.000000 16 H 2.794307 3.866710 2.143226 3.115439 2.217972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2934079 2.1161478 1.5469517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9148289126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000403 -0.000001 -0.000083 Rot= 1.000000 -0.000001 0.000292 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) = 0.764105681152E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 -0.000845896 0.000259644 0.000077594 2 6 0.000286808 -0.000037826 -0.000261352 3 6 0.000286661 0.000038864 -0.000261097 4 6 -0.000845195 -0.000262587 0.000077439 5 1 0.000080628 -0.000152807 -0.000323557 6 1 -0.000221429 -0.000148044 0.000325102 7 1 0.000080157 0.000153047 -0.000323670 8 1 -0.000221874 0.000147307 0.000324991 9 1 0.000022473 0.000002037 -0.000019149 10 1 0.000022506 -0.000001954 -0.000019139 11 6 0.000600593 0.000034806 0.000200651 12 1 0.000055398 -0.000007825 0.000067737 13 6 0.000600492 -0.000032747 0.000200445 14 1 0.000055375 0.000007956 0.000067608 15 1 0.000021657 0.000005349 -0.000066870 16 1 0.000021646 -0.000005218 -0.000066733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845896 RMS 0.000263612 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 = 0.000000468 at pt 13 Maximum DWI gradient std dev = 0.195504157 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.22503 # 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 -2.217971 0.659460 -0.341641 2 6 0 0.744068 1.505922 0.511829 3 6 0 0.749254 -1.503543 0.511537 4 6 0 -2.215786 -0.666851 -0.341536 5 1 0 -2.937381 1.252268 0.239863 6 1 0 -1.495211 1.253320 -0.919700 7 1 0 -2.933239 -1.261934 0.240063 8 1 0 -1.491075 -1.258419 -0.919503 9 1 0 0.810211 -2.598677 0.467079 10 1 0 0.801276 2.601269 0.467615 11 6 0 1.579378 0.727403 -0.180500 12 1 0 2.354572 1.186598 -0.820794 13 6 0 1.581861 -0.722015 -0.180659 14 1 0 2.358596 -1.178411 -0.821086 15 1 0 -0.050338 1.108646 1.158152 16 1 0 -0.046475 -1.109132 1.157986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196653 0.000000 3 C 3.769737 3.009469 0.000000 4 C 1.326312 3.769604 3.196756 0.000000 5 H 1.098690 3.700186 4.610811 2.131136 0.000000 6 H 1.099639 2.669730 3.832278 2.130859 1.850525 7 H 2.131136 4.610583 3.700382 1.098690 2.514206 8 H 2.130859 3.832252 2.669650 1.099639 3.120814 9 H 4.520993 4.105376 1.097730 3.680010 5.378276 10 H 3.679861 1.097730 4.105376 4.520840 3.981110 11 C 3.801374 1.335348 2.478940 4.046375 4.566542 12 H 4.627701 2.114610 3.404263 4.955112 5.397599 13 C 4.046370 2.478940 1.335348 3.801454 4.949564 14 H 4.955058 3.404263 2.114610 4.627811 5.922937 15 H 2.673908 1.098473 2.807310 3.176573 3.032969 16 H 3.176821 2.807309 1.098472 2.673965 3.844021 6 7 8 9 10 6 H 0.000000 7 H 3.120814 0.000000 8 H 2.511743 1.850525 0.000000 9 H 4.698512 3.981437 3.002469 0.000000 10 H 3.002576 5.377985 4.698527 5.199954 0.000000 11 C 3.205637 4.949551 3.730589 3.474736 2.129992 12 H 3.851631 5.922978 4.558163 4.286254 2.464552 13 C 3.730483 4.566689 3.205706 2.129992 3.474736 14 H 4.557946 5.397826 3.851759 2.464552 4.286254 15 H 2.534967 3.843651 3.463433 3.868123 1.852029 16 H 3.463640 3.033041 2.534781 1.852029 3.868122 11 12 13 14 15 11 C 0.000000 12 H 1.105333 0.000000 13 C 1.449421 2.156307 0.000000 14 H 2.156307 2.365013 1.105333 0.000000 15 H 2.143201 3.115428 2.794246 3.866649 0.000000 16 H 2.794245 3.866649 2.143200 3.115428 2.217781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3069401 2.0896578 1.5310655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7662430063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000402 -0.000001 -0.000080 Rot= 1.000000 -0.000001 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) = 0.762687094001E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.45D-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 -0.000833366 0.000247344 0.000053884 2 6 0.000303707 -0.000031330 -0.000214961 3 6 0.000303574 0.000032417 -0.000214720 4 6 -0.000832686 -0.000250240 0.000053734 5 1 0.000088741 -0.000145911 -0.000301611 6 1 -0.000225985 -0.000140464 0.000299601 7 1 0.000088299 0.000146185 -0.000301718 8 1 -0.000226402 0.000139710 0.000299504 9 1 0.000023972 0.000001728 -0.000015906 10 1 0.000024004 -0.000001641 -0.000015895 11 6 0.000567926 0.000027845 0.000176648 12 1 0.000052576 -0.000006078 0.000056722 13 6 0.000567811 -0.000025897 0.000176445 14 1 0.000052557 0.000006204 0.000056598 15 1 0.000022642 0.000003769 -0.000054227 16 1 0.000022631 -0.000003642 -0.000054098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833366 RMS 0.000253595 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197085346 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.47440 # 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 -2.234733 0.659418 -0.340961 2 6 0 0.750120 1.505875 0.508279 3 6 0 0.755305 -1.503473 0.507991 4 6 0 -2.232549 -0.666867 -0.340860 5 1 0 -2.973496 1.252222 0.215694 6 1 0 -1.492967 1.253231 -0.894552 7 1 0 -2.969356 -1.262017 0.215886 8 1 0 -1.488832 -1.258318 -0.894364 9 1 0 0.816178 -2.598614 0.463616 10 1 0 0.807251 2.601228 0.464154 11 6 0 1.590918 0.727431 -0.177418 12 1 0 2.370920 1.186646 -0.811820 13 6 0 1.593396 -0.722005 -0.177580 14 1 0 2.374928 -1.178408 -0.812128 15 1 0 -0.048635 1.108511 1.149166 16 1 0 -0.044762 -1.108986 1.149019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.216682 0.000000 3 C 3.786706 3.009352 0.000000 4 C 1.326287 3.786576 3.216788 0.000000 5 H 1.098660 3.743697 4.645778 2.131117 0.000000 6 H 1.099679 2.657669 3.823777 2.130806 1.850572 7 H 2.131117 4.645559 3.743892 1.098660 2.514242 8 H 2.130806 3.823752 2.657603 1.099679 3.120780 9 H 4.535435 4.105263 1.097729 3.697778 5.408515 10 H 3.697634 1.097729 4.105263 4.535292 4.021890 11 C 3.829748 1.335326 2.478904 4.073043 4.611271 12 H 4.659583 2.114606 3.404240 4.984901 5.442690 13 C 4.073032 2.478904 1.335326 3.829824 4.990866 14 H 4.984834 3.404240 2.114606 4.659679 5.964061 15 H 2.683502 1.098474 2.807114 3.184592 3.073570 16 H 3.184849 2.807113 1.098473 2.683583 3.876066 6 7 8 9 10 6 H 0.000000 7 H 3.120780 0.000000 8 H 2.511552 1.850572 0.000000 9 H 4.691853 4.022205 2.992253 0.000000 10 H 2.992354 5.408239 4.691872 5.199849 0.000000 11 C 3.209532 4.990861 3.733909 3.474726 2.129991 12 H 3.865346 5.964116 4.569721 4.286275 2.464591 13 C 3.733797 4.611413 3.209601 2.129991 3.474726 14 H 4.569494 5.442902 3.865462 2.464592 4.286275 15 H 2.506756 3.875697 3.442683 3.867901 1.852022 16 H 3.442899 3.073664 2.506602 1.852022 3.867900 11 12 13 14 15 11 C 0.000000 12 H 1.105327 0.000000 13 C 1.449438 2.156328 0.000000 14 H 2.156328 2.365057 1.105327 0.000000 15 H 2.143171 3.115416 2.794157 3.866566 0.000000 16 H 2.794156 3.866566 2.143170 3.115416 2.217501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3193146 2.0626914 1.5150634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6095517603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.761338164130E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.77D-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 -0.000816404 0.000231603 0.000031880 2 6 0.000315861 -0.000025377 -0.000171731 3 6 0.000315745 0.000026499 -0.000171508 4 6 -0.000815727 -0.000234434 0.000031756 5 1 0.000091562 -0.000136717 -0.000276739 6 1 -0.000224882 -0.000131202 0.000272360 7 1 0.000091151 0.000137000 -0.000276832 8 1 -0.000225275 0.000130458 0.000272282 9 1 0.000025161 0.000001451 -0.000012767 10 1 0.000025192 -0.000001360 -0.000012755 11 6 0.000535720 0.000021483 0.000153521 12 1 0.000049823 -0.000004543 0.000046657 13 6 0.000535583 -0.000019650 0.000153315 14 1 0.000049806 0.000004666 0.000046542 15 1 0.000023349 0.000002528 -0.000043048 16 1 0.000023336 -0.000002405 -0.000042931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816404 RMS 0.000242857 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194821589 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72378 # 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 -2.251935 0.659376 -0.340657 2 6 0 0.756768 1.505808 0.505340 3 6 0 0.761952 -1.503381 0.505055 4 6 0 -2.249751 -0.666885 -0.340560 5 1 0 -3.008619 1.252168 0.191341 6 1 0 -1.492573 1.253154 -0.869961 7 1 0 -3.004479 -1.262088 0.191524 8 1 0 -1.488438 -1.258237 -0.869779 9 1 0 0.822702 -2.598530 0.460740 10 1 0 0.813782 2.601168 0.461280 11 6 0 1.602293 0.727458 -0.174587 12 1 0 2.386393 1.186704 -0.803884 13 6 0 1.604766 -0.721995 -0.174754 14 1 0 2.390386 -1.178417 -0.804209 15 1 0 -0.045641 1.108342 1.141577 16 1 0 -0.041757 -1.108802 1.141446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.237970 0.000000 3 C 3.804769 3.009194 0.000000 4 C 1.326262 3.804642 3.238078 0.000000 5 H 1.098633 3.786960 4.680670 2.131094 0.000000 6 H 1.099712 2.648550 3.817334 2.130759 1.850610 7 H 2.131094 4.680460 3.787153 1.098633 2.514259 8 H 2.130759 3.817308 2.648495 1.099712 3.120745 9 H 4.550778 4.105110 1.097728 3.716625 5.438701 10 H 3.716488 1.097728 4.105110 4.550643 4.062440 11 C 3.858405 1.335306 2.478857 4.099998 4.655076 12 H 4.691135 2.114609 3.404216 5.014409 5.486430 13 C 4.099982 2.478857 1.335306 3.858476 5.031368 14 H 5.014330 3.404216 2.114609 4.691216 6.004008 15 H 2.695612 1.098470 2.806860 3.194724 3.114944 16 H 3.194991 2.806859 1.098469 2.695714 3.908855 6 7 8 9 10 6 H 0.000000 7 H 3.120746 0.000000 8 H 2.511394 1.850610 0.000000 9 H 4.686868 4.062741 2.984633 0.000000 10 H 2.984730 5.438440 4.686890 5.199706 0.000000 11 C 3.215290 5.031370 3.738836 3.474709 2.129992 12 H 3.880098 6.004075 4.582183 4.286304 2.464641 13 C 3.738721 4.655212 3.215359 2.129992 3.474709 14 H 4.581946 5.486625 3.880200 2.464641 4.286304 15 H 2.482109 3.908486 3.424604 3.867617 1.852010 16 H 3.424830 3.115055 2.481984 1.852010 3.867616 11 12 13 14 15 11 C 0.000000 12 H 1.105321 0.000000 13 C 1.449455 2.156357 0.000000 14 H 2.156357 2.365124 1.105320 0.000000 15 H 2.143139 3.115405 2.794048 3.866468 0.000000 16 H 2.794047 3.866468 2.143139 3.115404 2.217148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3305311 2.0354324 1.4990239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4458553753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.760056087120E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794006 0.000217194 0.000013305 2 6 0.000322588 -0.000020223 -0.000133824 3 6 0.000322475 0.000021364 -0.000133635 4 6 -0.000793323 -0.000219941 0.000013210 5 1 0.000093223 -0.000128096 -0.000254036 6 1 -0.000222169 -0.000122948 0.000248198 7 1 0.000092839 0.000128380 -0.000254109 8 1 -0.000222539 0.000122224 0.000248139 9 1 0.000025898 0.000001209 -0.000009982 10 1 0.000025928 -0.000001116 -0.000009969 11 6 0.000503812 0.000016088 0.000132077 12 1 0.000047017 -0.000003275 0.000037857 13 6 0.000503667 -0.000014370 0.000131883 14 1 0.000046999 0.000003394 0.000037751 15 1 0.000023801 0.000001583 -0.000033485 16 1 0.000023791 -0.000001465 -0.000033380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794006 RMS 0.000232147 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 = 0.000000358 at pt 63 Maximum DWI gradient std dev = 0.191839715 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97317 # 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 -2.269465 0.659334 -0.340686 2 6 0 0.763924 1.505726 0.502970 3 6 0 0.769108 -1.503273 0.502689 4 6 0 -2.267280 -0.666903 -0.340592 5 1 0 -3.042851 1.252109 0.166705 6 1 0 -1.493683 1.253086 -0.845720 7 1 0 -3.038710 -1.262151 0.166883 8 1 0 -1.489548 -1.258168 -0.845544 9 1 0 0.829702 -2.598431 0.458410 10 1 0 0.820791 2.601094 0.458952 11 6 0 1.613473 0.727485 -0.172013 12 1 0 2.401017 1.186770 -0.796956 13 6 0 1.615942 -0.721984 -0.172184 14 1 0 2.404994 -1.178436 -0.797298 15 1 0 -0.041496 1.108149 1.135305 16 1 0 -0.037603 -1.108591 1.135192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.260304 0.000000 3 C 3.823751 3.009004 0.000000 4 C 1.326239 3.823626 3.260413 0.000000 5 H 1.098615 3.830005 4.715511 2.131072 0.000000 6 H 1.099745 2.641890 3.812604 2.130720 1.850656 7 H 2.131072 4.715308 3.830194 1.098615 2.514263 8 H 2.130720 3.812576 2.641843 1.099745 3.120719 9 H 4.566883 4.104926 1.097726 3.736375 5.468859 10 H 3.736246 1.097726 4.104926 4.566756 4.102792 11 C 3.887197 1.335288 2.478802 4.127103 4.698012 12 H 4.722263 2.114618 3.404194 5.043547 5.528888 13 C 4.127083 2.478802 1.335288 3.887262 5.071118 14 H 5.043457 3.404194 2.114618 4.722329 6.042836 15 H 2.709950 1.098461 2.806565 3.206742 3.157062 16 H 3.207020 2.806564 1.098461 2.710071 3.942383 6 7 8 9 10 6 H 0.000000 7 H 3.120720 0.000000 8 H 2.511258 1.850656 0.000000 9 H 4.683274 4.103077 2.979180 0.000000 10 H 2.979276 5.468612 4.683298 5.199533 0.000000 11 C 3.222508 5.071125 3.745023 3.474687 2.129994 12 H 3.895570 6.042915 4.595277 4.286341 2.464697 13 C 3.744906 4.698141 3.222572 2.129994 3.474687 14 H 4.595034 5.529066 3.895657 2.464697 4.286341 15 H 2.460552 3.942011 3.408822 3.867287 1.851993 16 H 3.409061 3.157190 2.460453 1.851992 3.867286 11 12 13 14 15 11 C 0.000000 12 H 1.105315 0.000000 13 C 1.449471 2.156391 0.000000 14 H 2.156391 2.365209 1.105315 0.000000 15 H 2.143107 3.115394 2.793924 3.866360 0.000000 16 H 2.793924 3.866360 2.143106 3.115393 2.216743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3406557 2.0081036 1.4830406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2768608553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000388 -0.000001 -0.000062 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) = 0.758837269971E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 -0.000766727 0.000207187 -0.000001412 2 6 0.000324478 -0.000015879 -0.000101521 3 6 0.000324373 0.000017021 -0.000101361 4 6 -0.000766020 -0.000209831 -0.000001478 5 1 0.000097123 -0.000121955 -0.000236212 6 1 -0.000221215 -0.000117355 0.000229456 7 1 0.000096753 0.000122240 -0.000236266 8 1 -0.000221576 0.000116647 0.000229417 9 1 0.000026185 0.000000998 -0.000007633 10 1 0.000026215 -0.000000904 -0.000007619 11 6 0.000472149 0.000011712 0.000112499 12 1 0.000044093 -0.000002263 0.000030285 13 6 0.000471994 -0.000010109 0.000112310 14 1 0.000044074 0.000002377 0.000030188 15 1 0.000024054 0.000000866 -0.000025373 16 1 0.000024048 -0.000000753 -0.000025279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766727 RMS 0.000221972 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191257982 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.22257 # 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 -2.287209 0.659292 -0.341000 2 6 0 0.771507 1.505634 0.501128 3 6 0 0.776689 -1.503154 0.500850 4 6 0 -2.285023 -0.666923 -0.340908 5 1 0 -3.076323 1.252048 0.141573 6 1 0 -1.495940 1.253023 -0.821516 7 1 0 -3.072179 -1.262211 0.141747 8 1 0 -1.491801 -1.258108 -0.821343 9 1 0 0.837094 -2.598321 0.456572 10 1 0 0.828192 2.601011 0.457118 11 6 0 1.624424 0.727510 -0.169700 12 1 0 2.414800 1.186841 -0.791014 13 6 0 1.626888 -0.721973 -0.169875 14 1 0 2.418762 -1.178464 -0.791373 15 1 0 -0.036321 1.107942 1.130288 16 1 0 -0.032418 -1.108362 1.130192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.283477 0.000000 3 C 3.843483 3.008793 0.000000 4 C 1.326217 3.843359 3.283584 0.000000 5 H 1.098607 3.872904 4.750361 2.131055 0.000000 6 H 1.099781 2.637142 3.809201 2.130687 1.850717 7 H 2.131055 4.750163 3.873086 1.098607 2.514263 8 H 2.130687 3.809168 2.637099 1.099782 3.120706 9 H 4.583606 4.104722 1.097725 3.756846 5.499037 10 H 3.756726 1.097725 4.104722 4.583487 4.143008 11 C 3.915976 1.335273 2.478741 4.154219 4.740154 12 H 4.752863 2.114632 3.404173 5.072216 5.570135 13 C 4.154195 2.478741 1.335273 3.916035 5.110182 14 H 5.072115 3.404173 2.114632 4.752914 6.080604 15 H 2.726256 1.098448 2.806243 3.220439 3.199991 16 H 3.220728 2.806243 1.098448 2.726395 3.976715 6 7 8 9 10 6 H 0.000000 7 H 3.120706 0.000000 8 H 2.511134 1.850718 0.000000 9 H 4.680749 4.143275 2.975398 0.000000 10 H 2.975495 5.498803 4.680772 5.199340 0.000000 11 C 3.230743 5.110193 3.752089 3.474660 2.129998 12 H 3.911419 6.080694 4.608711 4.286383 2.464758 13 C 3.751973 4.740274 3.230800 2.129998 3.474660 14 H 4.608463 5.570293 3.911489 2.464758 4.286383 15 H 2.441532 3.976339 3.394920 3.866929 1.851971 16 H 3.395173 3.200131 2.441457 1.851970 3.866928 11 12 13 14 15 11 C 0.000000 12 H 1.105310 0.000000 13 C 1.449485 2.156430 0.000000 14 H 2.156430 2.365309 1.105310 0.000000 15 H 2.143075 3.115384 2.793792 3.866247 0.000000 16 H 2.793792 3.866247 2.143075 3.115383 2.216308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3497653 1.9809098 1.4671997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1043114093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000380 -0.000001 -0.000054 Rot= 1.000000 0.000000 0.000197 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) = 0.757678219896E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735866 0.000202695 -0.000012749 2 6 0.000322699 -0.000012214 -0.000073921 3 6 0.000322604 0.000013342 -0.000073786 4 6 -0.000735119 -0.000205222 -0.000012781 5 1 0.000105091 -0.000119011 -0.000223720 6 1 -0.000223907 -0.000114967 0.000216324 7 1 0.000104724 0.000119312 -0.000223755 8 1 -0.000224268 0.000114263 0.000216300 9 1 0.000026119 0.000000816 -0.000005662 10 1 0.000026148 -0.000000723 -0.000005647 11 6 0.000440756 0.000008221 0.000094499 12 1 0.000041049 -0.000001464 0.000023721 13 6 0.000440595 -0.000006730 0.000094313 14 1 0.000041029 0.000001573 0.000023632 15 1 0.000024176 0.000000313 -0.000018426 16 1 0.000024173 -0.000000205 -0.000018342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735866 RMS 0.000212612 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 = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.194955421 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47198 # 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 -2.305072 0.659251 -0.341561 2 6 0 0.779452 1.505537 0.499784 3 6 0 0.784633 -1.503029 0.499509 4 6 0 -2.302883 -0.666943 -0.341470 5 1 0 -3.109140 1.251990 0.115689 6 1 0 -1.499043 1.252959 -0.797018 7 1 0 -3.104991 -1.262270 0.115861 8 1 0 -1.494899 -1.258049 -0.796847 9 1 0 0.844811 -2.598206 0.455185 10 1 0 0.835918 2.600923 0.455736 11 6 0 1.635111 0.727534 -0.167659 12 1 0 2.427732 1.186915 -0.786059 13 6 0 1.637570 -0.721962 -0.167838 14 1 0 2.431679 -1.178498 -0.786436 15 1 0 -0.030196 1.107731 1.126498 16 1 0 -0.026284 -1.108127 1.126419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.307317 0.000000 3 C 3.863823 3.008571 0.000000 4 C 1.326196 3.863699 3.307422 0.000000 5 H 1.098609 3.915733 4.785281 2.131044 0.000000 6 H 1.099824 2.633825 3.806788 2.130659 1.850796 7 H 2.131044 4.785086 3.915906 1.098609 2.514264 8 H 2.130659 3.806749 2.633784 1.099824 3.120704 9 H 4.600825 4.104506 1.097724 3.777884 5.529285 10 H 3.777775 1.097724 4.104506 4.600712 4.183149 11 C 3.944609 1.335260 2.478677 4.181217 4.781554 12 H 4.782828 2.114649 3.404154 5.100311 5.610200 13 C 4.181190 2.478677 1.335260 3.944660 5.148605 14 H 5.100201 3.404154 2.114649 4.782861 6.117335 15 H 2.744338 1.098431 2.805909 3.235661 3.243831 16 H 3.235963 2.805908 1.098431 2.744493 4.011948 6 7 8 9 10 6 H 0.000000 7 H 3.120704 0.000000 8 H 2.511012 1.850797 0.000000 9 H 4.679010 4.183395 2.972851 0.000000 10 H 2.972952 5.529063 4.679032 5.199136 0.000000 11 C 3.239612 5.148618 3.759705 3.474630 2.130003 12 H 3.927346 6.117434 4.622230 4.286428 2.464821 13 C 3.759591 4.781663 3.239661 2.130003 3.474630 14 H 4.621978 5.610336 3.927398 2.464821 4.286428 15 H 2.424566 4.011565 3.382532 3.866557 1.851944 16 H 3.382803 3.243982 2.424511 1.851944 3.866556 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 C 1.449499 2.156471 0.000000 14 H 2.156471 2.365417 1.105305 0.000000 15 H 2.143044 3.115374 2.793658 3.866134 0.000000 16 H 2.793658 3.866133 2.143043 3.115373 2.215861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579127 1.9540154 1.4515728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9296916810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000371 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000185 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) = 0.756575710026E-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=2.09D-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=3.03D-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 -0.000702755 0.000203524 -0.000021500 2 6 0.000318427 -0.000009114 -0.000049830 3 6 0.000318344 0.000010221 -0.000049712 4 6 -0.000701955 -0.000205926 -0.000021503 5 1 0.000117654 -0.000119188 -0.000215718 6 1 -0.000230881 -0.000115632 0.000207818 7 1 0.000117278 0.000119519 -0.000215738 8 1 -0.000231253 0.000114919 0.000207808 9 1 0.000025804 0.000000660 -0.000003972 10 1 0.000025833 -0.000000568 -0.000003955 11 6 0.000409708 0.000005430 0.000077705 12 1 0.000037883 -0.000000835 0.000017928 13 6 0.000409539 -0.000004051 0.000077518 14 1 0.000037857 0.000000939 0.000017844 15 1 0.000024256 -0.000000109 -0.000012385 16 1 0.000024260 0.000000211 -0.000012308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702755 RMS 0.000204235 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203723873 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72140 # 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 -2.322970 0.659211 -0.342342 2 6 0 0.787713 1.505439 0.498928 3 6 0 0.792892 -1.502901 0.498656 4 6 0 -2.320778 -0.666964 -0.342252 5 1 0 -3.141355 1.251936 0.088806 6 1 0 -1.502779 1.252894 -0.771929 7 1 0 -3.137199 -1.262332 0.088977 8 1 0 -1.498627 -1.257990 -0.771758 9 1 0 0.852801 -2.598087 0.454229 10 1 0 0.843918 2.600833 0.454785 11 6 0 1.645495 0.727558 -0.165905 12 1 0 2.439782 1.186991 -0.782118 13 6 0 1.647949 -0.721951 -0.166089 14 1 0 2.443712 -1.178536 -0.782514 15 1 0 -0.023168 1.107521 1.123940 16 1 0 -0.019246 -1.107890 1.123878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.331694 0.000000 3 C 3.884662 3.008344 0.000000 4 C 1.326177 3.884537 3.331794 0.000000 5 H 1.098620 3.958539 4.820311 2.131041 0.000000 6 H 1.099871 2.631579 3.805114 2.130633 1.850891 7 H 2.131041 4.820119 3.958702 1.098620 2.514272 8 H 2.130633 3.805066 2.631538 1.099872 3.120713 9 H 4.618446 4.104285 1.097723 3.799371 5.559631 10 H 3.799274 1.097723 4.104285 4.618339 4.223252 11 C 3.972973 1.335250 2.478613 4.207981 4.822217 12 H 4.812043 2.114668 3.404137 5.127724 5.649054 13 C 4.207954 2.478612 1.335250 3.973015 5.186389 14 H 5.127604 3.404137 2.114667 4.812058 6.152997 15 H 2.764065 1.098411 2.805572 3.252311 3.288685 16 H 3.252628 2.805572 1.098410 2.764236 4.048174 6 7 8 9 10 6 H 0.000000 7 H 3.120713 0.000000 8 H 2.510887 1.850892 0.000000 9 H 4.677850 4.223476 2.971216 0.000000 10 H 2.971321 5.559420 4.677866 5.198927 0.000000 11 C 3.248826 5.186404 3.767620 3.474600 2.130010 12 H 3.943124 6.153105 4.635634 4.286477 2.464885 13 C 3.767511 4.822314 3.248864 2.130010 3.474600 14 H 4.635381 5.649167 3.943155 2.464885 4.286477 15 H 2.409295 4.047782 3.371393 3.866182 1.851914 16 H 3.371684 3.288845 2.409260 1.851914 3.866182 11 12 13 14 15 11 C 0.000000 12 H 1.105300 0.000000 13 C 1.449511 2.156514 0.000000 14 H 2.156514 2.365531 1.105300 0.000000 15 H 2.143014 3.115364 2.793523 3.866021 0.000000 16 H 2.793523 3.866021 2.143013 3.115363 2.215414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651146 1.9275462 1.4362183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7541642210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000360 -0.000001 -0.000036 Rot= 1.000000 0.000000 0.000175 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) = 0.755526702132E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-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=3.07D-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 -0.000668407 0.000208967 -0.000028397 2 6 0.000312588 -0.000006533 -0.000028243 3 6 0.000312519 0.000007612 -0.000028139 4 6 -0.000667544 -0.000211240 -0.000028370 5 1 0.000134646 -0.000122071 -0.000210941 6 1 -0.000242089 -0.000118923 0.000202611 7 1 0.000134250 0.000122445 -0.000210948 8 1 -0.000242481 0.000118187 0.000202612 9 1 0.000025330 0.000000531 -0.000002470 10 1 0.000025359 -0.000000441 -0.000002451 11 6 0.000379045 0.000003219 0.000061811 12 1 0.000034574 -0.000000354 0.000012747 13 6 0.000378869 -0.000001949 0.000061619 14 1 0.000034544 0.000000451 0.000012668 15 1 0.000024394 -0.000000410 -0.000007089 16 1 0.000024404 0.000000509 -0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668407 RMS 0.000196965 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217621376 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97081 # 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 -2.340834 0.659172 -0.343327 2 6 0 0.796257 1.505341 0.498562 3 6 0 0.801435 -1.502773 0.498293 4 6 0 -2.338637 -0.666985 -0.343236 5 1 0 -3.172965 1.251888 0.060711 6 1 0 -1.507011 1.252823 -0.746008 7 1 0 -3.168801 -1.262399 0.060883 8 1 0 -1.502851 -1.257925 -0.745835 9 1 0 0.861031 -2.597969 0.453700 10 1 0 0.852157 2.600743 0.454261 11 6 0 1.655536 0.727580 -0.164460 12 1 0 2.450899 1.187067 -0.779236 13 6 0 1.657985 -0.721940 -0.164649 14 1 0 2.454813 -1.178577 -0.779652 15 1 0 -0.015258 1.107317 1.122641 16 1 0 -0.011326 -1.107657 1.122598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.356504 0.000000 3 C 3.905917 3.008118 0.000000 4 C 1.326159 3.905789 3.356601 0.000000 5 H 1.098636 4.001335 4.855461 2.131045 0.000000 6 H 1.099925 2.630164 3.804013 2.130608 1.851000 7 H 2.131045 4.855269 4.001485 1.098636 2.514291 8 H 2.130608 3.803953 2.630121 1.099925 3.120731 9 H 4.636395 4.104066 1.097722 3.821215 5.590078 10 H 3.821130 1.097722 4.104066 4.636294 4.263321 11 C 4.000955 1.335241 2.478549 4.234405 4.862101 12 H 4.840392 2.114687 3.404123 5.154344 5.686612 13 C 4.234377 2.478549 1.335241 4.000987 5.223492 14 H 5.154214 3.404123 2.114687 4.840387 6.187508 15 H 2.785355 1.098387 2.805240 3.270327 3.334624 16 H 3.270662 2.805240 1.098387 2.785541 4.085465 6 7 8 9 10 6 H 0.000000 7 H 3.120731 0.000000 8 H 2.510751 1.851001 0.000000 9 H 4.677127 4.263519 2.970276 0.000000 10 H 2.970389 5.589876 4.677137 5.198719 0.000000 11 C 3.258186 5.223506 3.775663 3.474569 2.130017 12 H 3.958595 6.187626 4.648789 4.286526 2.464948 13 C 3.775561 4.862183 3.258211 2.130017 3.474569 14 H 4.648535 5.686700 3.958603 2.464948 4.286526 15 H 2.395485 4.085061 3.361325 3.865813 1.851880 16 H 3.361640 3.334791 2.395468 1.851880 3.865813 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449522 2.156557 0.000000 14 H 2.156558 2.365648 1.105297 0.000000 15 H 2.142984 3.115353 2.793392 3.865913 0.000000 16 H 2.793392 3.865913 2.142984 3.115353 2.214978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713549 1.9015996 1.4211854 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5786260231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.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) = 0.754528310726E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=4.34D-06 Max=3.10D-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 -0.000633456 0.000218216 -0.000033953 2 6 0.000305771 -0.000004501 -0.000008575 3 6 0.000305720 0.000005549 -0.000008475 4 6 -0.000632515 -0.000220358 -0.000033896 5 1 0.000155651 -0.000127189 -0.000208138 6 1 -0.000257203 -0.000124377 0.000199427 7 1 0.000155228 0.000127620 -0.000208132 8 1 -0.000257623 0.000123607 0.000199439 9 1 0.000024751 0.000000432 -0.000001091 10 1 0.000024781 -0.000000343 -0.000001068 11 6 0.000348782 0.000001553 0.000046697 12 1 0.000031081 -0.000000016 0.000008114 13 6 0.000348595 -0.000000391 0.000046493 14 1 0.000031041 0.000000106 0.000008035 15 1 0.000024688 -0.000000589 -0.000002473 16 1 0.000024710 0.000000683 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633456 RMS 0.000190900 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236357539 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.22023 # 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 -2.358600 0.659134 -0.344505 2 6 0 0.805061 1.505245 0.498697 3 6 0 0.810238 -1.502647 0.498430 4 6 0 -2.356398 -0.667007 -0.344412 5 1 0 -3.203917 1.251849 0.031231 6 1 0 -1.511668 1.252745 -0.719065 7 1 0 -3.199741 -1.262473 0.031407 8 1 0 -1.507498 -1.257853 -0.718887 9 1 0 0.869476 -2.597852 0.453606 10 1 0 0.860612 2.600655 0.454175 11 6 0 1.665191 0.727601 -0.163344 12 1 0 2.461028 1.187143 -0.777461 13 6 0 1.667634 -0.721930 -0.163540 14 1 0 2.464922 -1.178621 -0.777900 15 1 0 -0.006478 1.107122 1.122637 16 1 0 -0.002533 -1.107431 1.122614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381663 0.000000 3 C 3.927515 3.007897 0.000000 4 C 1.326143 3.927383 3.381754 0.000000 5 H 1.098658 4.044087 4.890701 2.131057 0.000000 6 H 1.099982 2.629436 3.803384 2.130582 1.851121 7 H 2.131057 4.890508 4.044222 1.098658 2.514325 8 H 2.130582 3.803308 2.629389 1.099983 3.120756 9 H 4.654612 4.103850 1.097721 3.843339 5.620598 10 H 3.843269 1.097721 4.103850 4.654515 4.303319 11 C 4.028449 1.335234 2.478487 4.260386 4.901112 12 H 4.867756 2.114708 3.404111 5.180057 5.722741 13 C 4.260357 2.478486 1.335234 4.028469 5.259823 14 H 5.179917 3.404111 2.114708 4.867729 6.220740 15 H 2.808145 1.098362 2.804916 3.289664 3.381675 16 H 3.290022 2.804916 1.098361 2.808348 4.123854 6 7 8 9 10 6 H 0.000000 7 H 3.120756 0.000000 8 H 2.510601 1.851122 0.000000 9 H 4.676762 4.303489 2.969906 0.000000 10 H 2.970028 5.620406 4.676762 5.198515 0.000000 11 C 3.267573 5.259837 3.783729 3.474540 2.130026 12 H 3.973667 6.220867 4.661612 4.286577 2.465010 13 C 3.783637 4.901177 3.267581 2.130026 3.474539 14 H 4.661359 5.722798 3.973648 2.465010 4.286577 15 H 2.382996 4.123433 3.352220 3.865453 1.851844 16 H 3.352566 3.381851 2.382996 1.851844 3.865453 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449533 2.156601 0.000000 14 H 2.156602 2.365767 1.105294 0.000000 15 H 2.142956 3.115342 2.793265 3.865809 0.000000 16 H 2.793265 3.865809 2.142955 3.115342 2.214556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765968 1.8762547 1.4065181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4037932126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000335 -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) = 0.753577873326E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598196 0.000230544 -0.000038439 2 6 0.000298279 -0.000003107 0.000009392 3 6 0.000298241 0.000004121 0.000009481 4 6 -0.000597167 -0.000232554 -0.000038361 5 1 0.000180211 -0.000134120 -0.000206209 6 1 -0.000275805 -0.000131580 0.000197158 7 1 0.000179748 0.000134615 -0.000206192 8 1 -0.000276266 0.000130767 0.000197181 9 1 0.000024099 0.000000369 0.000000206 10 1 0.000024126 -0.000000282 0.000000224 11 6 0.000318904 0.000000468 0.000032399 12 1 0.000027348 0.000000171 0.000004046 13 6 0.000318707 0.000000587 0.000032188 14 1 0.000027303 -0.000000089 0.000003975 15 1 0.000025219 -0.000000631 0.000001447 16 1 0.000025249 0.000000721 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598196 RMS 0.000186110 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.259524002 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46963 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376207 0.659097 -0.345867 2 6 0 0.814102 1.505152 0.499341 3 6 0 0.819278 -1.502524 0.499077 4 6 0 -2.373999 -0.667029 -0.345771 5 1 0 -3.234108 1.251819 0.000242 6 1 0 -1.516733 1.252657 -0.690958 7 1 0 -3.229920 -1.262555 0.000422 8 1 0 -1.512551 -1.257772 -0.690775 9 1 0 0.878115 -2.597737 0.453961 10 1 0 0.869261 2.600570 0.454537 11 6 0 1.674420 0.727621 -0.162578 12 1 0 2.470113 1.187216 -0.776835 13 6 0 1.676857 -0.721919 -0.162779 14 1 0 2.473988 -1.178666 -0.777298 15 1 0 0.003161 1.106937 1.123952 16 1 0 0.007119 -1.107212 1.123949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.407089 0.000000 3 C 3.949388 3.007681 0.000000 4 C 1.326129 3.949250 3.407174 0.000000 5 H 1.098682 4.086720 4.925969 2.131077 0.000000 6 H 1.100044 2.629326 3.803177 2.130552 1.851252 7 H 2.131077 4.925773 4.086838 1.098682 2.514377 8 H 2.130552 3.803083 2.629273 1.100044 3.120786 9 H 4.673041 4.103640 1.097720 3.865676 5.651135 10 H 3.865622 1.097720 4.103640 4.672947 4.343173 11 C 4.055351 1.335230 2.478427 4.285825 4.939123 12 H 4.894024 2.114730 3.404102 5.204754 5.757270 13 C 4.285797 2.478426 1.335230 4.055358 5.295261 14 H 5.204604 3.404102 2.114730 4.893973 6.252534 15 H 2.832371 1.098335 2.804604 3.310277 3.429814 16 H 3.310658 2.804604 1.098335 2.832589 4.163328 6 7 8 9 10 6 H 0.000000 7 H 3.120786 0.000000 8 H 2.510433 1.851252 0.000000 9 H 4.676717 4.343313 2.970052 0.000000 10 H 2.970185 5.650951 4.676705 5.198315 0.000000 11 C 3.276935 5.295273 3.791775 3.474511 2.130035 12 H 3.988309 6.252671 4.674076 4.286629 2.465071 13 C 3.791694 4.939168 3.276925 2.130035 3.474511 14 H 4.673826 5.757296 3.988263 2.465071 4.286629 15 H 2.371753 4.162887 3.344019 3.865106 1.851806 16 H 3.344398 3.429996 2.371769 1.851806 3.865107 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449542 2.156646 0.000000 14 H 2.156646 2.365885 1.105292 0.000000 15 H 2.142929 3.115332 2.793143 3.865711 0.000000 16 H 2.793144 3.865711 2.142929 3.115331 2.214152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3807962 1.8515783 1.3922558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2302686578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000320 -0.000001 -0.000007 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752673111310E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562688 0.000245304 -0.000041993 2 6 0.000290191 -0.000002447 0.000025581 3 6 0.000290166 0.000003431 0.000025669 4 6 -0.000561576 -0.000247182 -0.000041890 5 1 0.000207841 -0.000142487 -0.000204173 6 1 -0.000297420 -0.000140162 0.000194848 7 1 0.000207340 0.000143064 -0.000204150 8 1 -0.000297918 0.000139289 0.000194875 9 1 0.000023373 0.000000345 0.000001411 10 1 0.000023403 -0.000000261 0.000001433 11 6 0.000289388 0.000000021 0.000019092 12 1 0.000023324 0.000000192 0.000000599 13 6 0.000289190 0.000000924 0.000018879 14 1 0.000023266 -0.000000117 0.000000532 15 1 0.000026038 -0.000000526 0.000004617 16 1 0.000026083 0.000000612 0.000004668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562688 RMS 0.000182615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.288794717 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.71904 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393599 0.659062 -0.347402 2 6 0 0.823356 1.505064 0.500498 3 6 0 0.828531 -1.502404 0.500237 4 6 0 -2.391383 -0.667051 -0.347303 5 1 0 -3.263403 1.251799 -0.032341 6 1 0 -1.522229 1.252559 -0.661591 7 1 0 -3.259202 -1.262645 -0.032153 8 1 0 -1.518032 -1.257679 -0.661401 9 1 0 0.886929 -2.597626 0.454773 10 1 0 0.878086 2.600488 0.455358 11 6 0 1.683186 0.727639 -0.162174 12 1 0 2.478112 1.187288 -0.777384 13 6 0 1.685617 -0.721909 -0.162382 14 1 0 2.481965 -1.178713 -0.777872 15 1 0 0.013638 1.106762 1.126591 16 1 0 0.017612 -1.107001 1.126611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.432703 0.000000 3 C 3.971467 3.007472 0.000000 4 C 1.326115 3.971322 3.432781 0.000000 5 H 1.098709 4.129123 4.961170 2.131105 0.000000 6 H 1.100109 2.629824 3.803385 2.130519 1.851390 7 H 2.131105 4.960968 4.129223 1.098709 2.514448 8 H 2.130519 3.803269 2.629762 1.100109 3.120821 9 H 4.691627 4.103437 1.097720 3.888158 5.681603 10 H 3.888121 1.097720 4.103437 4.691536 4.382779 11 C 4.081567 1.335227 2.478369 4.310632 4.975977 12 H 4.919093 2.114753 3.404096 5.228338 5.790012 13 C 4.310605 2.478369 1.335227 4.081560 5.329656 14 H 5.228177 3.404096 2.114753 4.919014 6.282711 15 H 2.857951 1.098308 2.804303 3.332102 3.478960 16 H 3.332511 2.804304 1.098307 2.858187 4.203828 6 7 8 9 10 6 H 0.000000 7 H 3.120820 0.000000 8 H 2.510242 1.851391 0.000000 9 H 4.676990 4.382884 2.970714 0.000000 10 H 2.970859 5.681427 4.676964 5.198121 0.000000 11 C 3.286281 5.329665 3.799805 3.474484 2.130046 12 H 4.002548 6.282858 4.686201 4.286682 2.465131 13 C 3.799738 4.976001 3.286249 2.130046 3.474483 14 H 4.685954 5.790003 4.002471 2.465130 4.286682 15 H 2.361724 4.203363 3.336692 3.864772 1.851768 16 H 3.337109 3.479147 2.361756 1.851767 3.864773 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449551 2.156690 0.000000 14 H 2.156690 2.366004 1.105291 0.000000 15 H 2.142904 3.115323 2.793027 3.865619 0.000000 16 H 2.793028 3.865620 2.142904 3.115322 2.213766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839102 1.8276280 1.3784340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0585737584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751812346475E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526839 0.000261928 -0.000044604 2 6 0.000281399 -0.000002600 0.000039729 3 6 0.000281382 0.000003553 0.000039811 4 6 -0.000525626 -0.000263675 -0.000044480 5 1 0.000238064 -0.000151975 -0.000201179 6 1 -0.000321534 -0.000149789 0.000191654 7 1 0.000237514 0.000152636 -0.000201150 8 1 -0.000322082 0.000148854 0.000191686 9 1 0.000022571 0.000000365 0.000002522 10 1 0.000022600 -0.000000283 0.000002542 11 6 0.000260245 0.000000271 0.000007032 12 1 0.000018996 0.000000038 -0.000002144 13 6 0.000260041 0.000000565 0.000006814 14 1 0.000018925 0.000000029 -0.000002200 15 1 0.000027141 -0.000000269 0.000006964 16 1 0.000027202 0.000000351 0.000007002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526839 RMS 0.000180386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 21 Maximum DWI gradient std dev = 0.338109926 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.96844 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410722 0.659028 -0.349099 2 6 0 0.832796 1.504978 0.502162 3 6 0 0.837972 -1.502287 0.501903 4 6 0 -2.408497 -0.667074 -0.348995 5 1 0 -3.291642 1.251792 -0.066553 6 1 0 -1.528212 1.252449 -0.630906 7 1 0 -3.287424 -1.262745 -0.066357 8 1 0 -1.524000 -1.257575 -0.630707 9 1 0 0.895897 -2.597517 0.456048 10 1 0 0.887065 2.600409 0.456642 11 6 0 1.691461 0.727657 -0.162138 12 1 0 2.484995 1.187358 -0.779103 13 6 0 1.693885 -0.721900 -0.162354 14 1 0 2.488825 -1.178761 -0.779618 15 1 0 0.024919 1.106596 1.130528 16 1 0 0.028909 -1.106797 1.130570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.458423 0.000000 3 C 3.993682 3.007270 0.000000 4 C 1.326104 3.993528 3.458493 0.000000 5 H 1.098736 4.171154 4.996179 2.131141 0.000000 6 H 1.100176 2.630964 3.804031 2.130480 1.851534 7 H 2.131141 4.995971 4.171234 1.098736 2.514541 8 H 2.130480 3.803890 2.630893 1.100177 3.120857 9 H 4.710316 4.103239 1.097719 3.910720 5.711897 10 H 3.910700 1.097719 4.103240 4.710226 4.422001 11 C 4.107014 1.335226 2.478315 4.334725 5.011503 12 H 4.942881 2.114777 3.404093 5.250731 5.820774 13 C 4.334701 2.478314 1.335226 4.106992 5.362845 14 H 5.250559 3.404093 2.114777 4.942775 6.311089 15 H 2.884780 1.098280 2.804014 3.355057 3.528974 16 H 3.355496 2.804015 1.098279 2.885034 4.245245 6 7 8 9 10 6 H 0.000000 7 H 3.120856 0.000000 8 H 2.510027 1.851535 0.000000 9 H 4.677607 4.422070 2.971932 0.000000 10 H 2.972090 5.711729 4.677563 5.197934 0.000000 11 C 3.295670 5.362850 3.807871 3.474457 2.130057 12 H 4.016469 6.311246 4.698058 4.286736 2.465189 13 C 3.807821 5.011503 3.295615 2.130057 3.474457 14 H 4.697816 5.820725 4.016360 2.465189 4.286735 15 H 2.352900 4.244752 3.330225 3.864450 1.851728 16 H 3.330685 3.529167 2.352946 1.851728 3.864452 11 12 13 14 15 11 C 0.000000 12 H 1.105290 0.000000 13 C 1.449559 2.156734 0.000000 14 H 2.156734 2.366122 1.105290 0.000000 15 H 2.142882 3.115315 2.792917 3.865533 0.000000 16 H 2.792918 3.865534 2.142882 3.115314 2.213396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859095 1.8044507 1.3650823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8891560625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750994740675E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490456 0.000279848 -0.000046218 2 6 0.000271668 -0.000003581 0.000051473 3 6 0.000271659 0.000004502 0.000051555 4 6 -0.000489147 -0.000281461 -0.000046074 5 1 0.000270307 -0.000162256 -0.000196431 6 1 -0.000347526 -0.000160134 0.000186809 7 1 0.000269706 0.000163012 -0.000196398 8 1 -0.000348122 0.000159126 0.000186843 9 1 0.000021674 0.000000425 0.000003512 10 1 0.000021706 -0.000000346 0.000003533 11 6 0.000231508 0.000001230 -0.000003511 12 1 0.000014405 -0.000000289 -0.000004101 13 6 0.000231303 -0.000000502 -0.000003732 14 1 0.000014317 0.000000347 -0.000004149 15 1 0.000028460 0.000000132 0.000008430 16 1 0.000028540 -0.000000052 0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490456 RMS 0.000179319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.373980910 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.21783 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427530 0.658995 -0.350943 2 6 0 0.842396 1.504896 0.504313 3 6 0 0.847572 -1.502173 0.504056 4 6 0 -2.425296 -0.667096 -0.350833 5 1 0 -3.318647 1.251796 -0.102388 6 1 0 -1.534769 1.252326 -0.598885 7 1 0 -3.314411 -1.262855 -0.102181 8 1 0 -1.530539 -1.257457 -0.598675 9 1 0 0.904999 -2.597410 0.457777 10 1 0 0.896178 2.600333 0.458381 11 6 0 1.699226 0.727673 -0.162467 12 1 0 2.490760 1.187425 -0.781958 13 6 0 1.701643 -0.721891 -0.162690 14 1 0 2.494564 -1.178810 -0.782504 15 1 0 0.036951 1.106438 1.135699 16 1 0 0.040961 -1.106599 1.135767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.484167 0.000000 3 C 4.015963 3.007074 0.000000 4 C 1.326093 4.015798 3.484229 0.000000 5 H 1.098764 4.212650 5.030854 2.131185 0.000000 6 H 1.100245 2.632822 3.805167 2.130434 1.851682 7 H 2.131185 5.030638 4.212706 1.098763 2.514655 8 H 2.130434 3.804996 2.632739 1.100245 3.120894 9 H 4.729054 4.103048 1.097718 3.933297 5.741895 10 H 3.933298 1.097718 4.103048 4.728965 4.460690 11 C 4.131628 1.335226 2.478262 4.358044 5.045529 12 H 4.965339 2.114802 3.404092 5.271881 5.849373 13 C 4.358021 2.478262 1.335226 4.131588 5.394662 14 H 5.271696 3.404092 2.114802 4.965200 6.337494 15 H 2.912726 1.098253 2.803735 3.379033 3.579668 16 H 3.379508 2.803737 1.098252 2.912999 4.287426 6 7 8 9 10 6 H 0.000000 7 H 3.120893 0.000000 8 H 2.509786 1.851683 0.000000 9 H 4.678619 4.460718 2.973788 0.000000 10 H 2.973960 5.741734 4.678554 5.197751 0.000000 11 C 3.305215 5.394663 3.816072 3.474432 2.130069 12 H 4.030213 6.337663 4.709766 4.286790 2.465247 13 C 3.816040 5.045502 3.305135 2.130069 3.474432 14 H 4.709530 5.849281 4.030067 2.465247 4.286789 15 H 2.345287 4.286901 3.324617 3.864141 1.851689 16 H 3.325128 3.579867 2.345349 1.851688 3.864142 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449566 2.156777 0.000000 14 H 2.156777 2.366239 1.105291 0.000000 15 H 2.142862 3.115309 2.792813 3.865453 0.000000 16 H 2.792814 3.865454 2.142862 3.115309 2.213041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867808 1.7820803 1.3522224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7223711902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000270 0.000000 0.000025 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750220523510E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453308 0.000298514 -0.000046750 2 6 0.000260651 -0.000005324 0.000060424 3 6 0.000260645 0.000006215 0.000060506 4 6 -0.000451893 -0.000299995 -0.000046583 5 1 0.000303930 -0.000173028 -0.000189225 6 1 -0.000374703 -0.000170870 0.000179633 7 1 0.000303275 0.000173882 -0.000189190 8 1 -0.000375353 0.000169787 0.000179668 9 1 0.000020658 0.000000521 0.000004341 10 1 0.000020693 -0.000000444 0.000004363 11 6 0.000203306 0.000002848 -0.000012233 12 1 0.000009642 -0.000000769 -0.000005239 13 6 0.000203093 -0.000002232 -0.000012462 14 1 0.000009532 0.000000820 -0.000005277 15 1 0.000029862 0.000000650 0.000009002 16 1 0.000029967 -0.000000573 0.000009019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453308 RMS 0.000179257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.412634290 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.46722 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443988 0.658964 -0.352914 2 6 0 0.852124 1.504817 0.506920 3 6 0 0.857300 -1.502062 0.506666 4 6 0 -2.441743 -0.667119 -0.352798 5 1 0 -3.344239 1.251813 -0.139796 6 1 0 -1.542013 1.252191 -0.565546 7 1 0 -3.339982 -1.262974 -0.139576 8 1 0 -1.537763 -1.257326 -0.565323 9 1 0 0.914212 -2.597307 0.459943 10 1 0 0.905404 2.600260 0.460560 11 6 0 1.706476 0.727688 -0.163145 12 1 0 2.495429 1.187491 -0.785885 13 6 0 1.708885 -0.721883 -0.163377 14 1 0 2.499204 -1.178861 -0.786464 15 1 0 0.049669 1.106289 1.142011 16 1 0 0.053701 -1.106408 1.142108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.509862 0.000000 3 C 4.038244 3.006884 0.000000 4 C 1.326085 4.038066 3.509914 0.000000 5 H 1.098790 4.253435 5.065044 2.131236 0.000000 6 H 1.100313 2.635506 3.806869 2.130382 1.851832 7 H 2.131235 5.064817 4.253466 1.098790 2.514790 8 H 2.130382 3.806665 2.635410 1.100314 3.120930 9 H 4.747793 4.102862 1.097717 3.955832 5.771465 10 H 3.955856 1.097717 4.102863 4.747705 4.498689 11 C 4.155369 1.335228 2.478212 4.380546 5.077891 12 H 4.986446 2.114827 3.404093 5.291769 5.875653 13 C 4.380527 2.478211 1.335228 4.155309 5.424950 14 H 5.291570 3.404093 2.114827 4.986272 6.361775 15 H 2.941636 1.098226 2.803467 3.403904 3.630815 16 H 3.404420 2.803469 1.098226 2.941931 4.330182 6 7 8 9 10 6 H 0.000000 7 H 3.120929 0.000000 8 H 2.509520 1.851833 0.000000 9 H 4.680096 4.498671 2.976391 0.000000 10 H 2.976581 5.771312 4.680007 5.197574 0.000000 11 C 3.315074 5.424946 3.824541 3.474408 2.130081 12 H 4.043968 6.361959 4.721485 4.286843 2.465303 13 C 3.824532 5.077834 3.314963 2.130081 3.474408 14 H 4.721256 5.875511 4.043781 2.465303 4.286843 15 H 2.338908 4.329619 3.319880 3.863841 1.851650 16 H 3.320448 3.631021 2.338986 1.851650 3.863844 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449573 2.156821 0.000000 14 H 2.156821 2.366355 1.105292 0.000000 15 H 2.142844 3.115305 2.792714 3.865379 0.000000 16 H 2.792715 3.865380 2.142845 3.115305 2.212700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865307 1.7605347 1.3398656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5584580978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749491169474E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415154 0.000317395 -0.000046116 2 6 0.000247945 -0.000007688 0.000066230 3 6 0.000247936 0.000008544 0.000066308 4 6 -0.000413626 -0.000318741 -0.000045929 5 1 0.000338219 -0.000183987 -0.000178947 6 1 -0.000402290 -0.000181686 0.000169553 7 1 0.000337503 0.000184939 -0.000178911 8 1 -0.000402999 0.000180528 0.000169589 9 1 0.000019500 0.000000642 0.000004976 10 1 0.000019537 -0.000000567 0.000004995 11 6 0.000175806 0.000005016 -0.000018895 12 1 0.000004857 -0.000001371 -0.000005556 13 6 0.000175587 -0.000004511 -0.000019130 14 1 0.000004723 0.000001415 -0.000005578 15 1 0.000031164 0.000001248 0.000008707 16 1 0.000031294 -0.000001176 0.000008704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415154 RMS 0.000179997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 25 Maximum DWI gradient std dev = 0.454059486 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.71660 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460075 0.658934 -0.354992 2 6 0 0.861952 1.504741 0.509940 3 6 0 0.867129 -1.501954 0.509689 4 6 0 -2.457818 -0.667141 -0.354868 5 1 0 -3.368246 1.251840 -0.178686 6 1 0 -1.550074 1.252044 -0.530941 7 1 0 -3.363966 -1.263101 -0.178452 8 1 0 -1.545802 -1.257182 -0.530703 9 1 0 0.923520 -2.597205 0.462519 10 1 0 0.914725 2.600188 0.463148 11 6 0 1.713220 0.727702 -0.164149 12 1 0 2.499050 1.187554 -0.790792 13 6 0 1.715619 -0.721875 -0.164391 14 1 0 2.502793 -1.178914 -0.791407 15 1 0 0.062995 1.106146 1.149341 16 1 0 0.067052 -1.106222 1.149468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.535443 0.000000 3 C 4.060468 3.006699 0.000000 4 C 1.326077 4.060275 3.535484 0.000000 5 H 1.098815 4.293336 5.098592 2.131293 0.000000 6 H 1.100381 2.639159 3.809237 2.130322 1.851980 7 H 2.131292 5.098354 4.293338 1.098815 2.514945 8 H 2.130322 3.808994 2.639046 1.100382 3.120963 9 H 4.766496 4.102682 1.097716 3.978280 5.800478 10 H 3.978328 1.097716 4.102682 4.766408 4.535839 11 C 4.178222 1.335231 2.478163 4.402218 5.108446 12 H 5.006224 2.114853 3.404096 5.310411 5.899489 13 C 4.402202 2.478162 1.335231 4.178140 5.453571 14 H 5.310198 3.404095 2.114853 5.006010 6.383814 15 H 2.971346 1.098200 2.803207 3.429532 3.682159 16 H 3.430094 2.803210 1.098200 2.971664 4.373296 6 7 8 9 10 6 H 0.000000 7 H 3.120962 0.000000 8 H 2.509229 1.851981 0.000000 9 H 4.682130 4.535770 2.979883 0.000000 10 H 2.980091 5.800332 4.682012 5.197401 0.000000 11 C 3.325441 5.453560 3.833451 3.474384 2.130094 12 H 4.057966 6.384013 4.733414 4.286897 2.465357 13 C 3.833467 5.108356 3.325298 2.130094 3.474384 14 H 4.733194 5.899293 4.057735 2.465357 4.286896 15 H 2.333801 4.372691 3.316036 3.863552 1.851613 16 H 3.316668 3.682372 2.333894 1.851612 3.863555 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449579 2.156864 0.000000 14 H 2.156864 2.366471 1.105294 0.000000 15 H 2.142830 3.115303 2.792619 3.865309 0.000000 16 H 2.792621 3.865311 2.142830 3.115303 2.212371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851846 1.7398133 1.3280117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3975118643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748809498396E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375761 0.000335962 -0.000044245 2 6 0.000233104 -0.000010467 0.000068601 3 6 0.000233089 0.000011286 0.000068678 4 6 -0.000374131 -0.000337171 -0.000044036 5 1 0.000372357 -0.000194828 -0.000165110 6 1 -0.000429450 -0.000192278 0.000156112 7 1 0.000371585 0.000195882 -0.000165077 8 1 -0.000430213 0.000191039 0.000156143 9 1 0.000018175 0.000000776 0.000005377 10 1 0.000018215 -0.000000705 0.000005397 11 6 0.000149251 0.000007567 -0.000023305 12 1 0.000000239 -0.000002046 -0.000005079 13 6 0.000149028 -0.000007170 -0.000023542 14 1 0.000000081 0.000002084 -0.000005088 15 1 0.000032138 0.000001880 0.000007596 16 1 0.000032294 -0.000001812 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430213 RMS 0.000181310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000653 at pt 25 Maximum DWI gradient std dev = 0.497801173 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459636 0.658936 -0.354850 2 6 0 0.861728 1.504742 0.509862 3 6 0 0.866905 -1.501956 0.509611 4 6 0 -2.457380 -0.667141 -0.354726 5 1 0 -3.367477 1.251830 -0.180798 6 1 0 -1.549987 1.252048 -0.528614 7 1 0 -3.363197 -1.263089 -0.180564 8 1 0 -1.545715 -1.257185 -0.528376 9 1 0 0.923257 -2.597207 0.462402 10 1 0 0.914463 2.600189 0.463032 11 6 0 1.712990 0.727702 -0.164213 12 1 0 2.498796 1.187553 -0.790868 13 6 0 1.715390 -0.721876 -0.164455 14 1 0 2.502539 -1.178914 -0.791482 15 1 0 0.062829 1.106141 1.149314 16 1 0 0.066886 -1.106218 1.149439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.534767 0.000000 3 C 4.059880 3.006703 0.000000 4 C 1.326078 4.059687 3.534808 0.000000 5 H 1.098176 4.292685 5.098038 2.130956 0.000000 6 H 1.099745 2.637926 3.808388 2.129996 1.850471 7 H 2.130956 5.097800 4.292687 1.098176 2.514922 8 H 2.129996 3.808144 2.637814 1.099746 3.120061 9 H 4.765956 4.102685 1.097715 3.977633 5.799930 10 H 3.977680 1.097715 4.102685 4.765868 4.535151 11 C 4.177545 1.335222 2.478159 4.401576 5.107458 12 H 5.005557 2.114828 3.404082 5.309782 5.898259 13 C 4.401560 2.478158 1.335222 4.177464 5.452643 14 H 5.309569 3.404081 2.114828 5.005343 6.382674 15 H 2.970746 1.098189 2.803200 3.429011 3.682040 16 H 3.429572 2.803202 1.098189 2.971064 4.373187 6 7 8 9 10 6 H 0.000000 7 H 3.120061 0.000000 8 H 2.509237 1.850473 0.000000 9 H 4.681433 4.535082 2.978779 0.000000 10 H 2.978986 5.799785 4.681314 5.197404 0.000000 11 C 3.324868 5.452632 3.832956 3.474384 2.130092 12 H 4.057780 6.382873 4.733256 4.286889 2.465343 13 C 3.832972 5.107369 3.324725 2.130092 3.474383 14 H 4.733037 5.898064 4.057550 2.465342 4.286888 15 H 2.331932 4.372583 3.314720 3.863544 1.851605 16 H 3.315352 3.682253 2.332024 1.851604 3.863547 11 12 13 14 15 11 C 0.000000 12 H 1.105283 0.000000 13 C 1.449579 2.156858 0.000000 14 H 2.156858 2.366470 1.105283 0.000000 15 H 2.142802 3.115263 2.792596 3.865274 0.000000 16 H 2.792597 3.865276 2.142802 3.115263 2.212363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3854028 1.7404235 1.3283464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4065562509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748795927334E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377643 0.000000159 -0.000049928 2 6 0.000234529 -0.000001788 0.000076043 3 6 0.000234554 0.000002549 0.000076116 4 6 -0.000377328 -0.000001373 -0.000049724 5 1 -0.000044692 -0.000000512 -0.000081428 6 1 -0.000018465 -0.000000819 0.000072682 7 1 -0.000044645 0.000000322 -0.000081398 8 1 -0.000018420 0.000000807 0.000072714 9 1 0.000018635 0.000000201 0.000005484 10 1 0.000018669 -0.000000141 0.000005519 11 6 0.000154148 0.000000327 -0.000027745 12 1 0.000006173 0.000000120 -0.000010719 13 6 0.000153912 0.000000163 -0.000027999 14 1 0.000006097 -0.000000102 -0.000010804 15 1 0.000027207 -0.000000279 0.000015556 16 1 0.000027269 0.000000367 0.000015631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377643 RMS 0.000101253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000133 Magnitude of corrector gradient = 0.0007030956 Magnitude of analytic gradient = 0.0007014981 Magnitude of difference = 0.0000055724 Angle between gradients (degrees)= 0.4355 Pt 81 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 95 Maximum DWI gradient std dev = 0.794683363 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 13.96597 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475761 0.658906 -0.357118 2 6 0 0.871821 1.504667 0.513277 3 6 0 0.877000 -1.501848 0.513030 4 6 0 -2.473490 -0.667163 -0.356985 5 1 0 -3.390507 1.251879 -0.219081 6 1 0 -1.559060 1.251889 -0.494943 7 1 0 -3.386200 -1.263236 -0.218829 8 1 0 -1.554761 -1.257030 -0.494687 9 1 0 0.932869 -2.597106 0.465416 10 1 0 0.924092 2.600120 0.466063 11 6 0 1.719489 0.727715 -0.165438 12 1 0 2.501743 1.187615 -0.796507 13 6 0 1.721877 -0.721868 -0.165693 14 1 0 2.505444 -1.178967 -0.797168 15 1 0 0.076779 1.106010 1.157458 16 1 0 0.080869 -1.106041 1.157623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560787 0.000000 3 C 4.082526 3.006520 0.000000 4 C 1.326071 4.082317 3.560816 0.000000 5 H 1.098831 4.332169 5.131336 2.131351 0.000000 6 H 1.100439 2.643783 3.812279 2.130253 1.852106 7 H 2.131350 5.131083 4.332138 1.098831 2.515119 8 H 2.130253 3.811990 2.643651 1.100440 3.120984 9 H 4.785074 4.102507 1.097715 4.000538 5.828790 10 H 4.000617 1.097715 4.102507 4.784988 4.571973 11 C 4.200190 1.335234 2.478116 4.423059 5.137089 12 H 5.024753 2.114876 3.404099 5.327882 5.920824 13 C 4.423047 2.478115 1.335234 4.200082 5.480419 14 H 5.327647 3.404098 2.114876 5.024489 6.403549 15 H 3.001550 1.098175 2.802956 3.455655 3.733391 16 H 3.456275 2.802960 1.098175 3.001899 4.416508 6 7 8 9 10 6 H 0.000000 7 H 3.120983 0.000000 8 H 2.508923 1.852108 0.000000 9 H 4.684738 4.571843 2.984276 0.000000 10 H 2.984510 5.828654 4.684588 5.197233 0.000000 11 C 3.336498 5.480401 3.842959 3.474361 2.130106 12 H 4.072493 6.403769 4.745800 4.286949 2.465408 13 C 3.843003 5.136959 3.336314 2.130106 3.474361 14 H 4.745587 5.920561 4.072206 2.465407 4.286948 15 H 2.329738 4.415848 3.312924 3.863273 1.851575 16 H 3.313635 3.733617 2.329852 1.851575 3.863277 11 12 13 14 15 11 C 0.000000 12 H 1.105295 0.000000 13 C 1.449585 2.156906 0.000000 14 H 2.156906 2.366584 1.105295 0.000000 15 H 2.142815 3.115299 2.792528 3.865242 0.000000 16 H 2.792530 3.865244 2.142816 3.115300 2.212054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828653 1.7199324 1.3166616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2399991223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000225 0.000000 0.000050 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748179241974E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335597 0.000350703 -0.000041703 2 6 0.000216324 -0.000013057 0.000068242 3 6 0.000216299 0.000013849 0.000068316 4 6 -0.000333846 -0.000351776 -0.000041466 5 1 0.000400977 -0.000203399 -0.000146256 6 1 -0.000451042 -0.000200589 0.000137842 7 1 0.000400144 0.000204526 -0.000146223 8 1 -0.000451868 0.000199304 0.000137872 9 1 0.000016716 0.000000882 0.000005550 10 1 0.000016761 -0.000000811 0.000005563 11 6 0.000124118 0.000009995 -0.000025710 12 1 -0.000003803 -0.000002653 -0.000004202 13 6 0.000123869 -0.000009721 -0.000025964 14 1 -0.000004008 0.000002696 -0.000004177 15 1 0.000032377 0.000002390 0.000006188 16 1 0.000032580 -0.000002340 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451868 RMS 0.000181727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000759 at pt 34 Maximum DWI gradient std dev = 0.518271261 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475289 0.658907 -0.356949 2 6 0 0.871569 1.504668 0.513169 3 6 0 0.876748 -1.501850 0.512922 4 6 0 -2.473018 -0.667162 -0.356816 5 1 0 -3.389590 1.251866 -0.221226 6 1 0 -1.559053 1.251895 -0.492531 7 1 0 -3.385283 -1.263222 -0.220975 8 1 0 -1.554754 -1.257034 -0.492276 9 1 0 0.932581 -2.597107 0.465274 10 1 0 0.923803 2.600120 0.465920 11 6 0 1.719254 0.727715 -0.165499 12 1 0 2.501503 1.187614 -0.796548 13 6 0 1.721642 -0.721869 -0.165753 14 1 0 2.505207 -1.178967 -0.797206 15 1 0 0.076563 1.106004 1.157366 16 1 0 0.080651 -1.106036 1.157527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560039 0.000000 3 C 4.081874 3.006523 0.000000 4 C 1.326072 4.081665 3.560067 0.000000 5 H 1.098165 4.331365 5.130650 2.131000 0.000000 6 H 1.099775 2.642584 3.811452 2.129914 1.850533 7 H 2.131000 5.130397 4.331334 1.098165 2.515092 8 H 2.129913 3.811163 2.642453 1.099776 3.120044 9 H 4.784481 4.102509 1.097714 3.999828 5.828125 10 H 3.999905 1.097714 4.102509 4.784393 4.571139 11 C 4.199474 1.335222 2.478110 4.422378 5.135964 12 H 5.024066 2.114845 3.404080 5.327235 5.919468 13 C 4.422367 2.478109 1.335222 4.199366 5.479361 14 H 5.327002 3.404079 2.114845 5.023805 6.402291 15 H 3.000833 1.098161 2.802946 3.455030 3.733097 16 H 3.455646 2.802949 1.098160 3.001178 4.416247 6 7 8 9 10 6 H 0.000000 7 H 3.120044 0.000000 8 H 2.508933 1.850535 0.000000 9 H 4.684062 4.571010 2.983208 0.000000 10 H 2.983439 5.827989 4.683911 5.197234 0.000000 11 C 3.336017 5.479344 3.842544 3.474359 2.130102 12 H 4.072428 6.402510 4.745747 4.286937 2.465388 13 C 3.842588 5.135835 3.335835 2.130102 3.474358 14 H 4.745537 5.919207 4.072145 2.465387 4.286936 15 H 2.327807 4.415590 3.311565 3.863261 1.851566 16 H 3.312274 3.733319 2.327917 1.851565 3.863265 11 12 13 14 15 11 C 0.000000 12 H 1.105281 0.000000 13 C 1.449585 2.156899 0.000000 14 H 2.156898 2.366584 1.105281 0.000000 15 H 2.142780 3.115249 2.792498 3.865198 0.000000 16 H 2.792500 3.865200 2.142780 3.115249 2.212044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831113 1.7205805 1.3170188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2495630115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748164683607E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337466 0.000000712 -0.000047219 2 6 0.000216205 -0.000001825 0.000076739 3 6 0.000216232 0.000002522 0.000076814 4 6 -0.000337129 -0.000001788 -0.000047001 5 1 -0.000036881 -0.000000782 -0.000077405 6 1 -0.000019350 -0.000000992 0.000069094 7 1 -0.000036831 0.000000614 -0.000077371 8 1 -0.000019301 0.000000981 0.000069130 9 1 0.000017202 -0.000000186 0.000005635 10 1 0.000017237 0.000000242 0.000005673 11 6 0.000130705 0.000000280 -0.000031512 12 1 0.000003908 0.000000100 -0.000011289 13 6 0.000130449 0.000000130 -0.000031782 14 1 0.000003829 -0.000000089 -0.000011374 15 1 0.000025563 -0.000000366 0.000015897 16 1 0.000025627 0.000000448 0.000015971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337466 RMS 0.000091418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0006351832 Magnitude of analytic gradient = 0.0006333597 Magnitude of difference = 0.0000061739 Angle between gradients (degrees)= 0.5328 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000818 at pt 128 Maximum DWI gradient std dev = 0.856977906 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.21533 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491096 0.658879 -0.359305 2 6 0 0.881748 1.504597 0.516918 3 6 0 0.886928 -1.501746 0.516674 4 6 0 -2.488808 -0.667185 -0.359161 5 1 0 -3.410889 1.251924 -0.260586 6 1 0 -1.569200 1.251724 -0.457964 7 1 0 -3.406549 -1.263378 -0.260313 8 1 0 -1.564870 -1.256866 -0.457686 9 1 0 0.942295 -2.597010 0.468644 10 1 0 0.933538 2.600054 0.469310 11 6 0 1.725318 0.727726 -0.166984 12 1 0 2.503570 1.187673 -0.802952 13 6 0 1.727692 -0.721862 -0.167253 14 1 0 2.507224 -1.179020 -0.803664 15 1 0 0.090993 1.105882 1.166278 16 1 0 0.095119 -1.105867 1.166485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585957 0.000000 3 C 4.104472 3.006348 0.000000 4 C 1.326066 4.104242 3.585970 0.000000 5 H 1.098848 4.369793 5.163145 2.131415 0.000000 6 H 1.100496 2.649809 3.816292 2.130177 1.852235 7 H 2.131414 5.162874 4.369723 1.098847 2.515306 8 H 2.130177 3.815950 2.649653 1.100497 3.121004 9 H 4.803592 4.102338 1.097714 4.022681 5.856303 10 H 4.022796 1.097714 4.102339 4.803506 4.606978 11 C 4.221360 1.335238 2.478071 4.443149 5.163736 12 H 5.042136 2.114900 3.404103 5.344276 5.939622 13 C 4.443142 2.478070 1.335238 4.221220 5.505412 14 H 5.344018 3.404102 2.114900 5.041815 6.420941 15 H 3.032227 1.098152 2.802717 3.482256 3.784237 16 H 3.482941 2.802721 1.098151 3.032610 4.459575 6 7 8 9 10 6 H 0.000000 7 H 3.121002 0.000000 8 H 2.508594 1.852236 0.000000 9 H 4.688173 4.606778 2.989975 0.000000 10 H 2.990240 5.856178 4.687985 5.197072 0.000000 11 C 3.348596 5.505386 3.853370 3.474338 2.130117 12 H 4.087857 6.421185 4.758906 4.286999 2.465455 13 C 3.853447 5.163559 3.348365 2.130117 3.474337 14 H 4.758704 5.939281 4.087507 2.465454 4.286998 15 H 2.327160 4.458852 3.310850 3.863007 1.851540 16 H 3.311651 3.784474 2.327294 1.851539 3.863011 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449590 2.156947 0.000000 14 H 2.156947 2.366696 1.105297 0.000000 15 H 2.142804 3.115298 2.792443 3.865181 0.000000 16 H 2.792446 3.865183 2.142805 3.115299 2.211753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3795440 1.7007979 1.3057664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0849465297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000210 0.000000 0.000057 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747606568628E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293749 0.000365457 -0.000037630 2 6 0.000196510 -0.000015896 0.000063758 3 6 0.000196470 0.000016648 0.000063826 4 6 -0.000291878 -0.000366387 -0.000037362 5 1 0.000429855 -0.000212126 -0.000124120 6 1 -0.000472504 -0.000208906 0.000116536 7 1 0.000428959 0.000213331 -0.000124094 8 1 -0.000473389 0.000207566 0.000116557 9 1 0.000015023 0.000000999 0.000005431 10 1 0.000015074 -0.000000932 0.000005441 11 6 0.000100348 0.000012687 -0.000025455 12 1 -0.000007470 -0.000003309 -0.000002454 13 6 0.000100087 -0.000012524 -0.000025712 14 1 -0.000007712 0.000003356 -0.000002406 15 1 0.000032069 0.000002923 0.000003886 16 1 0.000032308 -0.000002886 0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473389 RMS 0.000182792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000681 at pt 32 Maximum DWI gradient std dev = 0.576703651 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490552 0.658881 -0.359105 2 6 0 0.881449 1.504598 0.516779 3 6 0 0.886629 -1.501748 0.516534 4 6 0 -2.488265 -0.667184 -0.358961 5 1 0 -3.409796 1.251911 -0.262952 6 1 0 -1.569224 1.251733 -0.455277 7 1 0 -3.405458 -1.263361 -0.262679 8 1 0 -1.564894 -1.256874 -0.455000 9 1 0 0.941956 -2.597011 0.468468 10 1 0 0.933198 2.600054 0.469132 11 6 0 1.725056 0.727726 -0.167045 12 1 0 2.503319 1.187672 -0.802967 13 6 0 1.727432 -0.721862 -0.167313 14 1 0 2.506977 -1.179020 -0.803675 15 1 0 0.090716 1.105875 1.166133 16 1 0 0.094840 -1.105861 1.166335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585080 0.000000 3 C 4.103707 3.006350 0.000000 4 C 1.326067 4.103477 3.585093 0.000000 5 H 1.098153 4.368823 5.162316 2.131047 0.000000 6 H 1.099804 2.648515 3.815401 2.129825 1.850594 7 H 2.131048 5.162046 4.368753 1.098153 2.515275 8 H 2.129825 3.815059 2.648359 1.099805 3.120023 9 H 4.802897 4.102340 1.097713 4.021851 5.855504 10 H 4.021964 1.097713 4.102341 4.802811 4.605979 11 C 4.220543 1.335222 2.478063 4.442373 5.162430 12 H 5.041367 2.114860 3.404079 5.343552 5.938070 13 C 4.442366 2.478062 1.335222 4.220404 5.504184 14 H 5.343296 3.404077 2.114860 5.041050 6.419502 15 H 3.031353 1.098134 2.802704 3.481493 3.783808 16 H 3.482173 2.802708 1.098134 3.031731 4.459195 6 7 8 9 10 6 H 0.000000 7 H 3.120023 0.000000 8 H 2.508610 1.850595 0.000000 9 H 4.687447 4.605780 2.988823 0.000000 10 H 2.989083 5.855379 4.687257 5.197073 0.000000 11 C 3.348125 5.504157 3.852964 3.474335 2.130111 12 H 4.087860 6.419745 4.758913 4.286984 2.465429 13 C 3.853042 5.162254 3.347896 2.130111 3.474334 14 H 4.758713 5.937733 4.087514 2.465428 4.286983 15 H 2.325004 4.458477 3.309335 3.862992 1.851529 16 H 3.310133 3.784041 2.325134 1.851528 3.862997 11 12 13 14 15 11 C 0.000000 12 H 1.105279 0.000000 13 C 1.449590 2.156938 0.000000 14 H 2.156938 2.366696 1.105279 0.000000 15 H 2.142761 3.115236 2.792407 3.865126 0.000000 16 H 2.792409 3.865129 2.142762 3.115236 2.211739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3798207 1.7015309 1.3061736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0954878698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747590626280E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295689 0.000000904 -0.000043345 2 6 0.000194644 -0.000001350 0.000074417 3 6 0.000194668 0.000001976 0.000074484 4 6 -0.000295328 -0.000001840 -0.000043113 5 1 -0.000029294 -0.000000857 -0.000071805 6 1 -0.000020042 -0.000001126 0.000064169 7 1 -0.000029240 0.000000710 -0.000071769 8 1 -0.000019989 0.000001116 0.000064205 9 1 0.000015520 0.000000156 0.000005575 10 1 0.000015558 -0.000000106 0.000005612 11 6 0.000108809 0.000000239 -0.000032975 12 1 0.000002128 0.000000084 -0.000011234 13 6 0.000108541 0.000000096 -0.000033249 14 1 0.000002046 -0.000000079 -0.000011321 15 1 0.000023802 -0.000000198 0.000015137 16 1 0.000023867 0.000000275 0.000015211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295689 RMS 0.000080951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005632028 Magnitude of analytic gradient = 0.0005608472 Magnitude of difference = 0.0000080128 Angle between gradients (degrees)= 0.7808 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000720 at pt 150 Maximum DWI gradient std dev = 0.929463823 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.46466 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506095 0.658854 -0.361533 2 6 0 0.891706 1.504531 0.520796 3 6 0 0.896887 -1.501648 0.520556 4 6 0 -2.503787 -0.667207 -0.361376 5 1 0 -3.429291 1.251976 -0.303108 6 1 0 -1.580628 1.251553 -0.420062 7 1 0 -3.424913 -1.263524 -0.302810 8 1 0 -1.576261 -1.256694 -0.419760 9 1 0 0.951782 -2.596918 0.472146 10 1 0 0.943049 2.599993 0.472834 11 6 0 1.730753 0.727737 -0.168740 12 1 0 2.504648 1.187727 -0.809971 13 6 0 1.733111 -0.721856 -0.169025 14 1 0 2.508247 -1.179073 -0.810742 15 1 0 0.105530 1.105765 1.175624 16 1 0 0.109698 -1.105703 1.175878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.610918 0.000000 3 C 4.126274 3.006184 0.000000 4 C 1.326062 4.126020 3.610911 0.000000 5 H 1.098863 4.406089 5.193909 2.131482 0.000000 6 H 1.100548 2.657376 3.821382 2.130095 1.852359 7 H 2.131481 5.193617 4.405972 1.098862 2.515504 8 H 2.130095 3.820978 2.657189 1.100550 3.121019 9 H 4.822031 4.102178 1.097713 4.044688 5.882925 10 H 4.044847 1.097713 4.102179 4.821948 4.640754 11 C 4.241791 1.335241 2.478027 4.462544 5.188346 12 H 5.058493 2.114920 3.404106 5.359705 5.955894 13 C 4.462543 2.478026 1.335241 4.241614 5.528507 14 H 5.359420 3.404105 2.114921 5.058104 6.435997 15 H 3.063195 1.098128 2.802493 3.509178 3.834447 16 H 3.509939 2.802497 1.098128 3.063615 4.502277 6 7 8 9 10 6 H 0.000000 7 H 3.121017 0.000000 8 H 2.508251 1.852361 0.000000 9 H 4.692533 4.640469 2.997114 0.000000 10 H 2.997416 5.882813 4.692300 5.196919 0.000000 11 C 3.361962 5.528470 3.864882 3.474315 2.130126 12 H 4.104337 6.436268 4.772974 4.287046 2.465497 13 C 3.865000 5.188113 3.361675 2.130126 3.474314 14 H 4.772785 5.955461 4.103912 2.465496 4.287045 15 H 2.326069 4.501480 3.309816 3.862757 1.851504 16 H 3.310722 3.834697 2.326223 1.851504 3.862762 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449594 2.156986 0.000000 14 H 2.156986 2.366803 1.105298 0.000000 15 H 2.142794 3.115296 2.792364 3.865124 0.000000 16 H 2.792368 3.865127 2.142795 3.115297 2.211472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3753040 1.6823696 1.2952975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9321746278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747097720590E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250543 0.000379742 -0.000032306 2 6 0.000173513 -0.000018377 0.000055632 3 6 0.000173460 0.000019085 0.000055705 4 6 -0.000248560 -0.000380529 -0.000032011 5 1 0.000457450 -0.000220650 -0.000098207 6 1 -0.000492388 -0.000216894 0.000091702 7 1 0.000456491 0.000221934 -0.000098191 8 1 -0.000493330 0.000215498 0.000091713 9 1 0.000013103 0.000001090 0.000005005 10 1 0.000013163 -0.000001028 0.000005016 11 6 0.000078502 0.000015114 -0.000022784 12 1 -0.000010334 -0.000003878 -0.000000194 13 6 0.000078218 -0.000015059 -0.000023057 14 1 -0.000010619 0.000003932 -0.000000118 15 1 0.000030794 0.000003345 0.000001105 16 1 0.000031078 -0.000003327 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493330 RMS 0.000184283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.689894627 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505461 0.658855 -0.361294 2 6 0 0.891349 1.504532 0.520622 3 6 0 0.896530 -1.501650 0.520381 4 6 0 -2.503154 -0.667206 -0.361137 5 1 0 -3.427988 1.251961 -0.305754 6 1 0 -1.580683 1.251565 -0.417025 7 1 0 -3.423610 -1.263506 -0.305456 8 1 0 -1.576316 -1.256706 -0.416723 9 1 0 0.951381 -2.596919 0.471930 10 1 0 0.942647 2.599993 0.472617 11 6 0 1.730456 0.727737 -0.168803 12 1 0 2.504381 1.187727 -0.809963 13 6 0 1.732816 -0.721856 -0.169087 14 1 0 2.507983 -1.179074 -0.810729 15 1 0 0.105182 1.105756 1.175421 16 1 0 0.109348 -1.105695 1.175672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.609884 0.000000 3 C 4.125370 3.006186 0.000000 4 C 1.326063 4.125117 3.609878 0.000000 5 H 1.098142 4.404924 5.192911 2.131100 0.000000 6 H 1.099830 2.655959 3.820407 2.129732 1.850653 7 H 2.131100 5.192621 4.404808 1.098142 2.515471 8 H 2.129732 3.820002 2.655773 1.099831 3.120002 9 H 4.821212 4.102179 1.097712 4.043711 5.881968 10 H 4.043868 1.097712 4.102180 4.821127 4.639558 11 C 4.240848 1.335222 2.478018 4.461649 5.186821 12 H 5.057620 2.114874 3.404078 5.358882 5.954103 13 C 4.461647 2.478017 1.335222 4.240673 5.527072 14 H 5.358600 3.404076 2.114873 5.057235 6.434336 15 H 3.062135 1.098109 2.802477 3.508250 3.833868 16 H 3.509007 2.802481 1.098108 3.062551 4.501767 6 7 8 9 10 6 H 0.000000 7 H 3.120002 0.000000 8 H 2.508275 1.850655 0.000000 9 H 4.691740 4.639274 2.995852 0.000000 10 H 2.996149 5.881855 4.691506 5.196920 0.000000 11 C 3.361496 5.527036 3.864482 3.474311 2.130119 12 H 4.104415 6.434605 4.773047 4.287028 2.465465 13 C 3.864601 5.186589 3.361211 2.130119 3.474310 14 H 4.772861 5.953673 4.103994 2.465464 4.287027 15 H 2.323637 4.500975 3.308110 3.862740 1.851492 16 H 3.309013 3.834115 2.323788 1.851491 3.862745 11 12 13 14 15 11 C 0.000000 12 H 1.105277 0.000000 13 C 1.449595 2.156975 0.000000 14 H 2.156975 2.366803 1.105277 0.000000 15 H 2.142744 3.115224 2.792322 3.865060 0.000000 16 H 2.792325 3.865063 2.142745 3.115224 2.211456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3756098 1.6832070 1.2957667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9438540002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747080312427E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252681 0.000001706 -0.000038219 2 6 0.000170295 -0.000001107 0.000068392 3 6 0.000170316 0.000001655 0.000068463 4 6 -0.000252290 -0.000002500 -0.000037973 5 1 -0.000021269 -0.000001297 -0.000064574 6 1 -0.000020821 -0.000001506 0.000057805 7 1 -0.000021213 0.000001173 -0.000064535 8 1 -0.000020766 0.000001498 0.000057844 9 1 0.000013630 0.000000131 0.000005214 10 1 0.000013672 -0.000000087 0.000005253 11 6 0.000088672 0.000000211 -0.000031993 12 1 0.000000861 0.000000063 -0.000010507 13 6 0.000088378 0.000000054 -0.000032287 14 1 0.000000770 -0.000000062 -0.000010601 15 1 0.000021187 -0.000000151 0.000013820 16 1 0.000021258 0.000000220 0.000013899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252681 RMS 0.000069860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000294 Magnitude of corrector gradient = 0.0004870379 Magnitude of analytic gradient = 0.0004840033 Magnitude of difference = 0.0000106746 Angle between gradients (degrees)= 1.2077 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000871 at pt 164 Maximum DWI gradient std dev = 1.019090495 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 14.71395 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520831 0.658829 -0.363780 2 6 0 0.901681 1.504471 0.524831 3 6 0 0.906863 -1.501556 0.524595 4 6 0 -2.518497 -0.667228 -0.363605 5 1 0 -3.445669 1.252031 -0.346363 6 1 0 -1.593539 1.251379 -0.381478 7 1 0 -3.441241 -1.263676 -0.346034 8 1 0 -1.589123 -1.256516 -0.381144 9 1 0 0.961332 -2.596832 0.475853 10 1 0 0.952632 2.599937 0.476571 11 6 0 1.735884 0.727746 -0.170640 12 1 0 2.505176 1.187778 -0.817357 13 6 0 1.738221 -0.721850 -0.170946 14 1 0 2.508703 -1.179125 -0.818204 15 1 0 0.120260 1.105663 1.185261 16 1 0 0.124483 -1.105553 1.185577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.635701 0.000000 3 C 4.147958 3.006032 0.000000 4 C 1.326059 4.147676 3.635670 0.000000 5 H 1.098871 4.440963 5.223537 2.131549 0.000000 6 H 1.100590 2.666753 3.827745 2.130005 1.852463 7 H 2.131548 5.223219 4.440787 1.098870 2.515710 8 H 2.130006 3.827263 2.666525 1.100592 3.121022 9 H 4.840431 4.102029 1.097712 4.066605 5.908591 10 H 4.066821 1.097712 4.102030 4.840352 4.673235 11 C 4.261651 1.335243 2.477986 4.481400 5.210973 12 H 5.074077 2.114937 3.404109 5.374405 5.969800 13 C 4.481404 2.477985 1.335244 4.261426 5.549747 14 H 5.374084 3.404107 2.114937 5.073602 6.448852 15 H 3.094277 1.098105 2.802288 3.536265 3.883703 16 H 3.537122 2.802293 1.098105 3.094744 4.544340 6 7 8 9 10 6 H 0.000000 7 H 3.121020 0.000000 8 H 2.507899 1.852465 0.000000 9 H 4.697990 4.672843 3.005947 0.000000 10 H 3.006301 5.908495 4.697704 5.196777 0.000000 11 C 3.376936 5.549698 3.877793 3.474292 2.130133 12 H 4.122317 6.449159 4.788333 4.287087 2.465530 13 C 3.877961 5.210668 3.376577 2.130132 3.474291 14 H 4.788159 5.969249 4.121794 2.465529 4.287086 15 H 2.326588 4.543449 3.309910 3.862529 1.851470 16 H 3.310950 3.883971 2.326769 1.851469 3.862535 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449598 2.157022 0.000000 14 H 2.157022 2.366905 1.105298 0.000000 15 H 2.142785 3.115292 2.792293 3.865072 0.000000 16 H 2.792297 3.865075 2.142787 3.115293 2.211220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3702655 1.6645425 1.2851842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7809539522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746659753683E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206082 0.000390529 -0.000025817 2 6 0.000147069 -0.000020093 0.000044030 3 6 0.000147000 0.000020772 0.000044106 4 6 -0.000203957 -0.000391173 -0.000025484 5 1 0.000479491 -0.000227196 -0.000068499 6 1 -0.000506554 -0.000222828 0.000063344 7 1 0.000478454 0.000228523 -0.000068495 8 1 -0.000507573 0.000221415 0.000063342 9 1 0.000010939 0.000001138 0.000004256 10 1 0.000011011 -0.000001077 0.000004264 11 6 0.000059075 0.000016922 -0.000017829 12 1 -0.000012090 -0.000004266 0.000002346 13 6 0.000058749 -0.000016996 -0.000018120 14 1 -0.000012452 0.000004346 0.000002472 15 1 0.000028280 0.000003572 -0.000001873 16 1 0.000028640 -0.000003587 -0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507573 RMS 0.000184972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.771197915 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520082 0.658830 -0.363492 2 6 0 0.901255 1.504472 0.524617 3 6 0 0.906437 -1.501558 0.524381 4 6 0 -2.517749 -0.667227 -0.363318 5 1 0 -3.444108 1.252015 -0.349376 6 1 0 -1.593621 1.251397 -0.377985 7 1 0 -3.439682 -1.263655 -0.349047 8 1 0 -1.589206 -1.256533 -0.377652 9 1 0 0.960855 -2.596833 0.475592 10 1 0 0.952152 2.599937 0.476306 11 6 0 1.735539 0.727746 -0.170714 12 1 0 2.504874 1.187777 -0.817341 13 6 0 1.737878 -0.721850 -0.171018 14 1 0 2.508405 -1.179125 -0.818181 15 1 0 0.119836 1.105653 1.185009 16 1 0 0.124055 -1.105544 1.185319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.634473 0.000000 3 C 4.146882 3.006034 0.000000 4 C 1.326059 4.146600 3.634442 0.000000 5 H 1.098131 4.439570 5.222342 2.131156 0.000000 6 H 1.099853 2.665172 3.826658 2.129635 1.850709 7 H 2.131156 5.222026 4.439395 1.098131 2.515674 8 H 2.129635 3.826177 2.664946 1.099854 3.119979 9 H 4.839455 4.102031 1.097711 4.065444 5.907445 10 H 4.065657 1.097711 4.102032 4.839374 4.671804 11 C 4.260542 1.335222 2.477975 4.480346 5.209177 12 H 5.073061 2.114885 3.404077 5.373446 5.967705 13 C 4.480351 2.477974 1.335222 4.260319 5.548057 14 H 5.373128 3.404075 2.114885 5.072590 6.446909 15 H 3.093004 1.098084 2.802270 3.535148 3.882970 16 H 3.536000 2.802275 1.098083 3.093466 4.543695 6 7 8 9 10 6 H 0.000000 7 H 3.119979 0.000000 8 H 2.507934 1.850711 0.000000 9 H 4.697107 4.671415 3.004537 0.000000 10 H 3.004885 5.907348 4.696819 5.196778 0.000000 11 C 3.376459 5.548008 3.877385 3.474287 2.130124 12 H 4.122467 6.447214 4.788472 4.287067 2.465494 13 C 3.877554 5.208875 3.376103 2.130124 3.474286 14 H 4.788301 5.967158 4.121951 2.465493 4.287066 15 H 2.323817 4.542810 3.307968 3.862511 1.851457 16 H 3.309003 3.883234 2.323993 1.851456 3.862516 11 12 13 14 15 11 C 0.000000 12 H 1.105275 0.000000 13 C 1.449598 2.157011 0.000000 14 H 2.157010 2.366905 1.105275 0.000000 15 H 2.142730 3.115213 2.792246 3.865002 0.000000 16 H 2.792249 3.865005 2.142731 3.115213 2.211201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705908 1.6655112 1.2857332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7939563542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746641043864E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208512 0.000002918 -0.000031923 2 6 0.000142908 -0.000000854 0.000058853 3 6 0.000142920 0.000001318 0.000058928 4 6 -0.000208082 -0.000003570 -0.000031661 5 1 -0.000013173 -0.000001989 -0.000055530 6 1 -0.000021481 -0.000002107 0.000049836 7 1 -0.000013114 0.000001887 -0.000055488 8 1 -0.000021422 0.000002100 0.000049877 9 1 0.000011498 0.000000104 0.000004562 10 1 0.000011546 -0.000000067 0.000004606 11 6 0.000070542 0.000000196 -0.000028523 12 1 0.000000145 0.000000039 -0.000009119 13 6 0.000070213 0.000000006 -0.000028844 14 1 0.000000044 -0.000000041 -0.000009221 15 1 0.000017946 -0.000000101 0.000011781 16 1 0.000018024 0.000000160 0.000011866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208512 RMS 0.000058090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000424 Magnitude of corrector gradient = 0.0004063247 Magnitude of analytic gradient = 0.0004024617 Magnitude of difference = 0.0000146152 Angle between gradients (degrees)= 1.9972 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000947 at pt 188 Maximum DWI gradient std dev = 1.108717002 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24922 NET REACTION COORDINATE UP TO THIS POINT = 14.96317 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535440 0.658805 -0.366015 2 6 0 0.911666 1.504420 0.528903 3 6 0 0.916848 -1.501472 0.528674 4 6 0 -2.533071 -0.667250 -0.365819 5 1 0 -3.460082 1.252082 -0.389921 6 1 0 -1.608154 1.251211 -0.342586 7 1 0 -3.455587 -1.263832 -0.389550 8 1 0 -1.603672 -1.256333 -0.342210 9 1 0 0.970956 -2.596753 0.479663 10 1 0 0.962303 2.599890 0.480421 11 6 0 1.740867 0.727755 -0.172590 12 1 0 2.505472 1.187823 -0.824814 13 6 0 1.743175 -0.721844 -0.172925 14 1 0 2.508898 -1.179173 -0.825765 15 1 0 0.135003 1.105582 1.194865 16 1 0 0.139301 -1.105421 1.195267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.660394 0.000000 3 C 4.169599 3.005896 0.000000 4 C 1.326057 4.169279 3.660326 0.000000 5 H 1.098868 4.474381 5.251989 2.131611 0.000000 6 H 1.100615 2.678264 3.835621 2.129907 1.852533 7 H 2.131609 5.251635 4.474125 1.098867 2.515918 8 H 2.129909 3.835038 2.677976 1.100617 3.121006 9 H 4.858872 4.101896 1.097711 4.088524 5.933279 10 H 4.088822 1.097711 4.101897 4.858802 4.704420 11 C 4.281234 1.335244 2.477948 4.499991 5.231827 12 H 5.089317 2.114947 3.404109 5.388774 5.981730 13 C 4.500003 2.477947 1.335244 4.280943 5.569323 14 H 5.388402 3.404108 2.114948 5.088720 6.459851 15 H 3.125256 1.098081 2.802110 3.563325 3.931621 16 H 3.564314 2.802116 1.098081 3.125789 4.585433 6 7 8 9 10 6 H 0.000000 7 H 3.121003 0.000000 8 H 2.507548 1.852535 0.000000 9 H 4.704756 4.703881 3.016772 0.000000 10 H 3.017204 5.933207 4.704402 5.196650 0.000000 11 C 3.393943 5.569257 3.892469 3.474269 2.130136 12 H 4.142280 6.460209 4.805400 4.287121 2.465552 13 C 3.892703 5.231425 3.393482 2.130135 3.474268 14 H 4.805242 5.981015 4.141619 2.465551 4.287120 15 H 2.328854 4.584412 3.311228 3.862332 1.851435 16 H 3.312447 3.931916 2.329070 1.851435 3.862339 11 12 13 14 15 11 C 0.000000 12 H 1.105296 0.000000 13 C 1.449600 2.157054 0.000000 14 H 2.157054 2.366999 1.105297 0.000000 15 H 2.142775 3.115283 2.792231 3.865026 0.000000 16 H 2.792235 3.865030 2.142777 3.115285 2.211007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3646335 1.6471455 1.2753083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6300704587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= -0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746300099501E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160680 0.000395304 -0.000018268 2 6 0.000116930 -0.000020422 0.000029429 3 6 0.000116843 0.000021090 0.000029510 4 6 -0.000158391 -0.000395808 -0.000017885 5 1 0.000492340 -0.000230286 -0.000035861 6 1 -0.000511512 -0.000225290 0.000032324 7 1 0.000491215 0.000231607 -0.000035875 8 1 -0.000512618 0.000223909 0.000032302 9 1 0.000008520 0.000001111 0.000003173 10 1 0.000008615 -0.000001053 0.000003182 11 6 0.000042720 0.000017565 -0.000010969 12 1 -0.000012325 -0.000004340 0.000004789 13 6 0.000042321 -0.000017787 -0.000011292 14 1 -0.000012804 0.000004470 0.000004986 15 1 0.000024174 0.000003493 -0.000004647 16 1 0.000024651 -0.000003563 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512618 RMS 0.000183773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000806 at pt 250 Maximum DWI gradient std dev = 0.870218775 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534541 0.658806 -0.365667 2 6 0 0.911160 1.504420 0.528657 3 6 0 0.916342 -1.501474 0.528426 4 6 0 -2.532174 -0.667248 -0.365472 5 1 0 -3.458200 1.252065 -0.393433 6 1 0 -1.608256 1.251235 -0.338481 7 1 0 -3.453708 -1.263809 -0.393063 8 1 0 -1.603776 -1.256356 -0.338107 9 1 0 0.970388 -2.596754 0.479356 10 1 0 0.961731 2.599890 0.480111 11 6 0 1.740447 0.727754 -0.172692 12 1 0 2.505091 1.187822 -0.824830 13 6 0 1.742757 -0.721845 -0.173025 14 1 0 2.508524 -1.179174 -0.825772 15 1 0 0.134511 1.105570 1.194593 16 1 0 0.138804 -1.105411 1.194988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658926 0.000000 3 C 4.168311 3.005899 0.000000 4 C 1.326057 4.167992 3.658859 0.000000 5 H 1.098122 4.472722 5.250564 2.131213 0.000000 6 H 1.099871 2.676469 3.834387 2.129537 1.850760 7 H 2.131213 5.250213 4.472467 1.098122 2.515878 8 H 2.129537 3.833806 2.676184 1.099872 3.119956 9 H 4.857702 4.101898 1.097710 4.087135 5.931910 10 H 4.087428 1.097710 4.101899 4.857630 4.702712 11 C 4.279897 1.335221 2.477937 4.498720 5.229680 12 H 5.088083 2.114894 3.404077 5.387610 5.979220 13 C 4.498732 2.477936 1.335221 4.279609 5.567302 14 H 5.387242 3.404075 2.114893 5.087493 6.457525 15 H 3.123756 1.098060 2.802091 3.562007 3.930758 16 H 3.562988 2.802097 1.098060 3.124283 4.584671 6 7 8 9 10 6 H 0.000000 7 H 3.119955 0.000000 8 H 2.507594 1.850763 0.000000 9 H 4.703752 4.702179 3.015168 0.000000 10 H 3.015592 5.931838 4.703396 5.196651 0.000000 11 C 3.393424 5.567237 3.892027 3.474264 2.130127 12 H 4.142485 6.457879 4.805590 4.287101 2.465515 13 C 3.892262 5.229282 3.392969 2.130127 3.474264 14 H 4.805436 5.978512 4.141834 2.465514 4.287099 15 H 2.325676 4.583659 3.309004 3.862313 1.851424 16 H 3.310215 3.931048 2.325887 1.851422 3.862319 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157042 2.366999 1.105273 0.000000 15 H 2.142718 3.115202 2.792182 3.864954 0.000000 16 H 2.792186 3.864957 2.142719 3.115202 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3649459 1.6482834 1.2759631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6446124841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\iIRC.chk" B after Tr= 0.000014 0.000000 0.000001 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746280473913E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163544 0.000004826 -0.000024544 2 6 0.000112587 -0.000000601 0.000045925 3 6 0.000112582 0.000000977 0.000046005 4 6 -0.000163054 -0.000005336 -0.000024260 5 1 -0.000004927 -0.000003098 -0.000044617 6 1 -0.000022155 -0.000003086 0.000040192 7 1 -0.000004863 0.000003017 -0.000044571 8 1 -0.000022090 0.000003082 0.000040238 9 1 0.000009122 0.000000077 0.000003625 10 1 0.000009177 -0.000000047 0.000003671 11 6 0.000054686 0.000000186 -0.000022602 12 1 0.000000012 0.000000013 -0.000007087 13 6 0.000054297 -0.000000042 -0.000022979 14 1 -0.000000104 -0.000000017 -0.000007202 15 1 0.000014093 -0.000000050 0.000009056 16 1 0.000014179 0.000000098 0.000009150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163544 RMS 0.000045705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000623 Magnitude of corrector gradient = 0.0003213645 Magnitude of analytic gradient = 0.0003166525 Magnitude of difference = 0.0000206410 Angle between gradients (degrees)= 3.6100 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 232 Maximum DWI gradient std dev = 1.194426617 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24907 NET REACTION COORDINATE UP TO THIS POINT = 15.21224 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 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 -0.03703 -15.21224 2 -0.03699 -14.96317 3 -0.03695 -14.71395 4 -0.03690 -14.46466 5 -0.03684 -14.21533 6 -0.03678 -13.96597 7 -0.03671 -13.71660 8 -0.03663 -13.46722 9 -0.03656 -13.21783 10 -0.03647 -12.96844 11 -0.03639 -12.71904 12 -0.03630 -12.46963 13 -0.03620 -12.22023 14 -0.03610 -11.97081 15 -0.03600 -11.72140 16 -0.03589 -11.47198 17 -0.03577 -11.22257 18 -0.03565 -10.97317 19 -0.03552 -10.72378 20 -0.03539 -10.47440 21 -0.03524 -10.22503 22 -0.03510 -9.97565 23 -0.03494 -9.72624 24 -0.03478 -9.47682 25 -0.03461 -9.22740 26 -0.03444 -8.97798 27 -0.03427 -8.72856 28 -0.03409 -8.47915 29 -0.03391 -8.22974 30 -0.03372 -7.98033 31 -0.03353 -7.73092 32 -0.03333 -7.48150 33 -0.03312 -7.23208 34 -0.03291 -6.98266 35 -0.03268 -6.73324 36 -0.03245 -6.48381 37 -0.03220 -6.23439 38 -0.03195 -5.98497 39 -0.03167 -5.73555 40 -0.03138 -5.48614 41 -0.03107 -5.23673 42 -0.03074 -4.98734 43 -0.03038 -4.73796 44 -0.02998 -4.48861 45 -0.02954 -4.23927 46 -0.02903 -3.98994 47 -0.02845 -3.74061 48 -0.02777 -3.49127 49 -0.02696 -3.24191 50 -0.02599 -2.99252 51 -0.02484 -2.74311 52 -0.02347 -2.49369 53 -0.02185 -2.24426 54 -0.01995 -1.99484 55 -0.01775 -1.74543 56 -0.01525 -1.49605 57 -0.01244 -1.24669 58 -0.00940 -0.99736 59 -0.00625 -0.74804 60 -0.00326 -0.49872 61 -0.00094 -0.24939 62 0.00000 0.00000 63 -0.00117 0.24946 64 -0.00475 0.49886 65 -0.01041 0.74826 66 -0.01762 0.99765 67 -0.02592 1.24704 68 -0.03498 1.49644 69 -0.04458 1.74584 70 -0.05454 1.99525 71 -0.06468 2.24467 72 -0.07480 2.49410 73 -0.08467 2.74353 74 -0.09397 2.99296 75 -0.10236 3.24239 76 -0.10944 3.49178 77 -0.11478 3.74103 78 -0.11806 3.98906 79 -0.11953 4.22763 80 -0.12040 4.47450 81 -0.12107 4.72386 82 -0.12159 4.97330 83 -0.12199 5.22275 84 -0.12228 5.47220 85 -0.12248 5.72166 86 -0.12260 5.97113 87 -0.12265 6.22064 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534541 0.658806 -0.365667 2 6 0 0.911160 1.504420 0.528657 3 6 0 0.916342 -1.501474 0.528426 4 6 0 -2.532174 -0.667248 -0.365472 5 1 0 -3.458200 1.252065 -0.393433 6 1 0 -1.608256 1.251235 -0.338481 7 1 0 -3.453708 -1.263809 -0.393063 8 1 0 -1.603776 -1.256356 -0.338107 9 1 0 0.970388 -2.596754 0.479356 10 1 0 0.961731 2.599890 0.480111 11 6 0 1.740447 0.727754 -0.172692 12 1 0 2.505091 1.187822 -0.824830 13 6 0 1.742757 -0.721845 -0.173025 14 1 0 2.508524 -1.179174 -0.825772 15 1 0 0.134511 1.105570 1.194593 16 1 0 0.138804 -1.105411 1.194988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658926 0.000000 3 C 4.168311 3.005899 0.000000 4 C 1.326057 4.167992 3.658859 0.000000 5 H 1.098122 4.472722 5.250564 2.131213 0.000000 6 H 1.099871 2.676469 3.834387 2.129537 1.850760 7 H 2.131213 5.250213 4.472467 1.098122 2.515878 8 H 2.129537 3.833806 2.676184 1.099872 3.119956 9 H 4.857702 4.101898 1.097710 4.087135 5.931910 10 H 4.087428 1.097710 4.101899 4.857630 4.702712 11 C 4.279897 1.335221 2.477937 4.498720 5.229680 12 H 5.088083 2.114894 3.404077 5.387610 5.979220 13 C 4.498732 2.477936 1.335221 4.279609 5.567302 14 H 5.387242 3.404075 2.114893 5.087493 6.457525 15 H 3.123756 1.098060 2.802091 3.562007 3.930758 16 H 3.562988 2.802097 1.098060 3.124283 4.584671 6 7 8 9 10 6 H 0.000000 7 H 3.119955 0.000000 8 H 2.507594 1.850763 0.000000 9 H 4.703752 4.702179 3.015168 0.000000 10 H 3.015592 5.931838 4.703396 5.196651 0.000000 11 C 3.393424 5.567237 3.892027 3.474264 2.130127 12 H 4.142485 6.457879 4.805590 4.287101 2.465515 13 C 3.892262 5.229282 3.392969 2.130127 3.474264 14 H 4.805436 5.978512 4.141834 2.465514 4.287099 15 H 2.325676 4.583659 3.309004 3.862313 1.851424 16 H 3.310215 3.931048 2.325887 1.851422 3.862319 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157042 2.366999 1.105273 0.000000 15 H 2.142718 3.115202 2.792182 3.864954 0.000000 16 H 2.792186 3.864957 2.142719 3.115202 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3649459 1.6482834 1.2759631 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21617 -1.12678 -0.88986 -0.80275 Alpha occ. eigenvalues -- -0.70178 -0.62132 -0.58094 -0.55062 -0.52241 Alpha occ. eigenvalues -- -0.51508 -0.45110 -0.44236 -0.43835 -0.43119 Alpha occ. eigenvalues -- -0.38598 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05448 0.08365 0.14373 0.14419 Alpha virt. eigenvalues -- 0.14966 0.15622 0.16362 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18773 0.18920 0.20633 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21474 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211702 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211704 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221215 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887283 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887281 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.135210 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879817 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.135208 0.000000 0.000000 0.000000 14 H 0.000000 0.879817 0.000000 0.000000 15 H 0.000000 0.000000 0.885684 0.000000 16 H 0.000000 0.000000 0.000000 0.885686 Mulliken charges: 1 1 C -0.221215 2 C -0.211702 3 C -0.211704 4 C -0.221215 5 H 0.107875 6 H 0.112717 7 H 0.107875 8 H 0.112719 9 H 0.113036 10 H 0.113036 11 C -0.135210 12 H 0.120183 13 C -0.135208 14 H 0.120183 15 H 0.114316 16 H 0.114314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000623 2 C 0.015650 3 C 0.015646 4 C -0.000621 11 C -0.015027 13 C -0.015025 APT charges: 1 1 C -0.221215 2 C -0.211702 3 C -0.211704 4 C -0.221215 5 H 0.107875 6 H 0.112717 7 H 0.107875 8 H 0.112719 9 H 0.113036 10 H 0.113036 11 C -0.135210 12 H 0.120183 13 C -0.135208 14 H 0.120183 15 H 0.114316 16 H 0.114314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000623 2 C 0.015650 3 C 0.015646 4 C -0.000621 11 C -0.015027 13 C -0.015025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0271 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296446124841D+02 E-N=-2.153055049403D+02 KE=-2.113333533324D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.414 -0.043 56.845 -13.903 -0.025 19.549 This type of calculation cannot be archived. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 20:49:36 2014.