Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1156. 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 19-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=3900000,71=2,75=-5,140=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=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25855 0.70838 -0.28505 C 1.26192 -0.70273 -0.28511 C 0.38301 -1.40957 0.50961 C -1.4549 -0.69397 -0.254 C -1.45803 0.68777 -0.254 C 0.37626 1.41093 0.50979 H 1.84346 1.22711 -1.04411 H 1.84935 -1.21858 -1.04419 H 0.27183 -2.48023 0.40064 H -1.29008 -1.24585 -1.17153 H -1.29581 1.24039 -1.17156 H 0.0618 1.04017 1.48042 H -1.98688 1.24267 0.51078 H -1.98099 -1.25128 0.51089 H 0.06648 -1.0404 1.48014 H 0.26004 2.48109 0.40102 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 1.258549 0.708380 -0.285046 2 6 0 1.261915 -0.702727 -0.285105 3 6 0 0.383010 -1.409571 0.509610 4 6 0 -1.454904 -0.693970 -0.254002 5 6 0 -1.458031 0.687772 -0.254000 6 6 0 0.376260 1.410933 0.509792 7 1 0 1.843459 1.227111 -1.044105 8 1 0 1.849349 -1.218580 -1.044187 9 1 0 0.271833 -2.480231 0.400636 10 1 0 -1.290078 -1.245846 -1.171530 11 1 0 -1.295809 1.240393 -1.171560 12 1 0 0.061797 1.040173 1.480418 13 1 0 -1.986875 1.242672 0.510778 14 1 0 -1.980992 -1.251282 0.510889 15 1 0 0.066483 -1.040403 1.480143 16 1 0 0.260038 2.481088 0.401023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411111 0.000000 3 C 2.425647 1.379737 0.000000 4 C 3.054566 2.717011 2.114974 0.000000 5 C 2.716836 3.054924 2.893334 1.381746 0.000000 6 C 1.379776 2.425656 2.820512 2.892604 2.114465 7 H 1.089666 2.153729 3.391022 3.897950 3.437294 8 H 2.153721 1.089674 2.144974 3.437688 3.898376 9 H 3.407493 2.147097 1.081919 2.569222 3.668408 10 H 3.331719 2.755612 2.377448 1.083325 2.146846 11 H 2.755665 3.332187 3.559083 2.146854 1.083338 12 H 2.158510 2.755913 2.654598 2.883721 2.332867 13 H 3.384018 3.869450 3.556789 2.149061 1.082809 14 H 3.868903 3.383927 2.369296 1.082785 2.149063 15 H 2.755931 2.158514 1.085545 2.332787 2.884091 16 H 2.147140 3.407522 3.894116 3.667571 2.568423 6 7 8 9 10 6 C 0.000000 7 H 2.145008 0.000000 8 H 3.391044 2.445698 0.000000 9 H 3.894095 4.278045 2.483512 0.000000 10 H 3.558371 3.993846 3.142127 2.536726 0.000000 11 H 2.377361 3.141882 3.994345 4.332706 2.486246 12 H 1.085571 3.095558 3.830266 3.688264 3.753169 13 H 2.369118 4.133928 4.815838 4.355904 3.083571 14 H 3.555844 4.815274 4.134107 2.568597 1.818770 15 H 2.654542 3.830286 3.095578 1.811245 2.985605 16 H 1.081929 2.483561 4.278094 4.961333 4.331953 11 12 13 14 15 11 H 0.000000 12 H 2.985996 0.000000 13 H 1.818746 2.275580 0.000000 14 H 3.083594 3.219276 2.493961 0.000000 15 H 3.753585 2.080581 3.219997 2.275099 0.000000 16 H 2.536336 1.811251 2.567944 4.354868 3.688206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991794 3.8661834 2.4556438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469722111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860192207 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268363 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862503 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850803 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862548 0.000000 0.000000 0.000000 14 H 0.000000 0.862553 0.000000 0.000000 15 H 0.000000 0.000000 0.850787 0.000000 16 H 0.000000 0.000000 0.000000 0.865348 Mulliken charges: 1 1 C -0.153979 2 C -0.153828 3 C -0.268515 4 C -0.280325 5 C -0.280328 6 C -0.268363 7 H 0.137508 8 H 0.137497 9 H 0.134666 10 H 0.143855 11 H 0.143851 12 H 0.149197 13 H 0.137452 14 H 0.137447 15 H 0.149213 16 H 0.134652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016471 2 C -0.016332 3 C 0.015364 4 C 0.000977 5 C 0.000975 6 C 0.015486 APT charges: 1 1 C -0.153979 2 C -0.153828 3 C -0.268515 4 C -0.280325 5 C -0.280328 6 C -0.268363 7 H 0.137508 8 H 0.137497 9 H 0.134666 10 H 0.143855 11 H 0.143851 12 H 0.149197 13 H 0.137452 14 H 0.137447 15 H 0.149213 16 H 0.134652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016471 2 C -0.016332 3 C 0.015364 4 C 0.000977 5 C 0.000975 6 C 0.015486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1477 Tot= 0.5519 N-N= 1.440469722111D+02 E-N=-2.461439067305D+02 KE=-2.102708207274D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.018 60.149 -7.642 -0.020 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002414 -0.000005265 -0.000002898 2 6 0.000008277 0.000014903 -0.000013877 3 6 -0.000010744 -0.000002419 0.000006850 4 6 -0.000009986 -0.000021670 -0.000007104 5 6 0.000007881 0.000010126 0.000008624 6 6 -0.000005218 0.000010569 0.000003102 7 1 0.000000624 -0.000000040 0.000000109 8 1 0.000000447 0.000000411 -0.000000587 9 1 -0.000004929 0.000001102 -0.000000118 10 1 0.000004438 -0.000004014 0.000001459 11 1 0.000005635 -0.000000099 0.000001399 12 1 -0.000003857 -0.000000729 -0.000005354 13 1 0.000001853 -0.000003004 0.000000832 14 1 -0.000004132 -0.000000771 0.000001157 15 1 0.000001578 0.000000175 0.000004970 16 1 0.000005717 0.000000724 0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021670 RMS 0.000006354 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 0.2614 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 1.233608 0.702481 -0.283040 2 6 0 1.236946 -0.696938 -0.283098 3 6 0 0.339134 -1.404806 0.509341 4 6 0 -1.465306 -0.701296 -0.243258 5 6 0 -1.468455 0.695049 -0.243249 6 6 0 0.332397 1.405974 0.509516 7 1 0 1.822112 1.229716 -1.033162 8 1 0 1.828006 -1.221278 -1.033250 9 1 0 0.240032 -2.477110 0.401436 10 1 0 -1.326707 -1.243267 -1.171527 11 1 0 -1.332416 1.237646 -1.171550 12 1 0 0.048518 1.044046 1.493659 13 1 0 -2.023703 1.239913 0.510674 14 1 0 -2.017832 -1.248697 0.510788 15 1 0 0.053229 -1.044327 1.493397 16 1 0 0.228276 2.477836 0.401833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399423 0.000000 3 C 2.422521 1.391079 0.000000 4 C 3.042419 2.702549 2.077820 0.000000 5 C 2.702366 3.042763 2.871090 1.396349 0.000000 6 C 1.391125 2.422536 2.810788 2.870365 2.077290 7 H 1.089493 2.148723 3.394001 3.893568 3.426026 8 H 2.148714 1.089502 2.151746 3.426423 3.893978 9 H 3.400809 2.152077 1.082266 2.545058 3.660210 10 H 3.336249 2.767688 2.372011 1.083801 2.153802 11 H 2.767730 3.336702 3.549933 2.153806 1.083818 12 H 2.162814 2.756855 2.655225 2.890461 2.332350 13 H 3.395422 3.874699 3.546483 2.156041 1.083318 14 H 3.874161 3.395331 2.362131 1.083290 2.156046 15 H 2.756875 2.162822 1.086302 2.332293 2.890828 16 H 2.152122 3.400843 3.885712 3.659405 2.544279 6 7 8 9 10 6 C 0.000000 7 H 2.151784 0.000000 8 H 3.394028 2.451001 0.000000 9 H 3.885685 4.278038 2.481351 0.000000 10 H 3.549226 4.006226 3.157819 2.539931 0.000000 11 H 2.371902 3.157571 4.006707 4.329698 2.480919 12 H 1.086332 3.092723 3.831911 3.691635 3.771772 13 H 2.361945 4.144131 4.824606 4.353468 3.079251 14 H 3.545540 4.824052 4.144307 2.572724 1.818754 15 H 2.655170 3.831934 3.092748 1.811116 3.007593 16 H 1.082278 2.481396 4.278089 4.954960 4.328977 11 12 13 14 15 11 H 0.000000 12 H 3.007956 0.000000 13 H 1.818725 2.301896 0.000000 14 H 3.079278 3.239214 2.488616 0.000000 15 H 3.772181 2.088379 3.239929 2.301430 0.000000 16 H 2.539560 1.811118 2.572102 4.352461 3.691583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149844 3.9046418 2.4736611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644345029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.050552 -0.000112 0.008199 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549944906 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-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 0.002152045 -0.005695379 -0.002613809 2 6 0.002131030 0.005716280 -0.002623873 3 6 -0.015831266 0.003632579 -0.003206992 4 6 0.014005657 -0.008150869 0.005649388 5 6 0.013995101 0.008198859 0.005671298 6 6 -0.015815795 -0.003694044 -0.003215817 7 1 0.000442350 0.000182341 0.000568611 8 1 0.000442597 -0.000179832 0.000567519 9 1 -0.000263067 0.000205173 -0.000173930 10 1 -0.000854470 0.000314834 -0.000221536 11 1 -0.000850975 -0.000323099 -0.000221092 12 1 0.001144163 0.000425890 0.000472196 13 1 -0.000796153 -0.000328925 -0.000482259 14 1 -0.000803780 0.000320888 -0.000481586 15 1 0.001152268 -0.000420823 0.000483480 16 1 -0.000249705 -0.000203874 -0.000171598 ------------------------------------------------------------------- Cartesian Forces: Max 0.015831266 RMS 0.005071444 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 = 0.000020162 at pt 45 Maximum DWI gradient std dev = 0.028264686 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.235904 0.696318 -0.285843 2 6 0 1.239212 -0.690755 -0.285908 3 6 0 0.321838 -1.400825 0.505553 4 6 0 -1.449878 -0.709948 -0.237000 5 6 0 -1.453034 0.703747 -0.236971 6 6 0 0.315120 1.401932 0.505718 7 1 0 1.828509 1.232520 -1.025812 8 1 0 1.834399 -1.224043 -1.025920 9 1 0 0.237068 -2.474854 0.399271 10 1 0 -1.338083 -1.240018 -1.175962 11 1 0 -1.343745 1.234303 -1.175976 12 1 0 0.063225 1.049138 1.502210 13 1 0 -2.035568 1.236529 0.505285 14 1 0 -2.029767 -1.245398 0.505377 15 1 0 0.068047 -1.049358 1.502015 16 1 0 0.225463 2.475606 0.399706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387078 0.000000 3 C 2.420709 1.404345 0.000000 4 C 3.032061 2.689603 2.041487 0.000000 5 C 2.689392 3.032362 2.851444 1.413698 0.000000 6 C 1.404386 2.420735 2.802765 2.850769 2.040936 7 H 1.089150 2.143296 3.398476 3.891430 3.416196 8 H 2.143292 1.089156 2.159746 3.416601 3.891790 9 H 3.394612 2.157955 1.082599 2.522998 3.655783 10 H 3.341724 2.781427 2.368267 1.084031 2.161745 11 H 2.781430 3.342116 3.541978 2.161725 1.084051 12 H 2.167208 2.758177 2.657541 2.899778 2.333042 13 H 3.408847 3.881314 3.537372 2.163977 1.083580 14 H 3.880838 3.408810 2.356736 1.083560 2.163993 15 H 2.758208 2.167232 1.086681 2.333124 2.900196 16 H 2.157970 3.394643 3.879073 3.655122 2.522339 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.398510 2.456570 0.000000 9 H 3.879032 4.278805 2.479348 0.000000 10 H 3.541331 4.020360 3.176068 2.547014 0.000000 11 H 2.368128 3.175807 4.020769 4.328767 2.474328 12 H 1.086698 3.088811 3.833517 3.696649 3.791636 13 H 2.356500 4.156364 4.834837 4.353215 3.073494 14 H 3.536503 4.834347 4.156574 2.580962 1.818065 15 H 2.657532 3.833550 3.088847 1.810152 3.030696 16 H 1.082614 2.479339 4.278842 4.950474 4.328194 11 12 13 14 15 11 H 0.000000 12 H 3.030929 0.000000 13 H 1.818038 2.331074 0.000000 14 H 3.073515 3.261777 2.481934 0.000000 15 H 3.792085 2.098502 3.262507 2.330782 0.000000 16 H 2.546767 1.810152 2.580449 4.352367 3.696653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259597 3.9383777 2.4886923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406046236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000202 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107292427928 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.004061025 -0.010439480 -0.005168697 2 6 0.004009805 0.010464629 -0.005171389 3 6 -0.032930194 0.007790319 -0.007420512 4 6 0.029517008 -0.016212525 0.012077850 5 6 0.029470871 0.016324752 0.012095129 6 6 -0.032898970 -0.007923753 -0.007433870 7 1 0.001042817 0.000455543 0.001255200 8 1 0.001043396 -0.000450230 0.001253689 9 1 -0.000495474 0.000406849 -0.000361089 10 1 -0.001761525 0.000631377 -0.000542369 11 1 -0.001755904 -0.000641222 -0.000540778 12 1 0.002348440 0.000875802 0.001117320 13 1 -0.001758697 -0.000651636 -0.000960379 14 1 -0.001763885 0.000641611 -0.000961160 15 1 0.002357089 -0.000865022 0.001119405 16 1 -0.000485802 -0.000407014 -0.000358349 ------------------------------------------------------------------- Cartesian Forces: Max 0.032930194 RMS 0.010512611 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 = 0.000013477 at pt 17 Maximum DWI gradient std dev = 0.010502430 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.238018 0.690969 -0.288570 2 6 0 1.241300 -0.685393 -0.288637 3 6 0 0.304452 -1.396766 0.501528 4 6 0 -1.434264 -0.718440 -0.230573 5 6 0 -1.437447 0.712299 -0.230535 6 6 0 0.297751 1.397801 0.501686 7 1 0 1.835445 1.235602 -1.017780 8 1 0 1.841341 -1.227091 -1.017896 9 1 0 0.234011 -2.472512 0.397033 10 1 0 -1.348964 -1.236200 -1.179768 11 1 0 -1.354593 1.230427 -1.179773 12 1 0 0.077696 1.054489 1.509732 13 1 0 -2.046957 1.232618 0.499631 14 1 0 -2.041185 -1.241550 0.499720 15 1 0 0.082566 -1.054642 1.509553 16 1 0 0.222458 2.473263 0.397483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376366 0.000000 3 C 2.419594 1.417072 0.000000 4 C 3.021736 2.676398 2.004802 0.000000 5 C 2.676179 3.022019 2.831657 1.430742 0.000000 6 C 1.417116 2.419627 2.794575 2.830999 2.004239 7 H 1.088711 2.138897 3.403174 3.889598 3.406673 8 H 2.138894 1.088717 2.167825 3.407080 3.889938 9 H 3.389055 2.162999 1.083102 2.500759 3.651113 10 H 3.346743 2.794096 2.363540 1.084585 2.169221 11 H 2.794081 3.347111 3.532894 2.169196 1.084607 12 H 2.170803 2.759582 2.660177 2.908257 2.332655 13 H 3.421360 3.887514 3.527433 2.171455 1.084148 14 H 3.887056 3.421334 2.350768 1.084124 2.171474 15 H 2.759614 2.170828 1.087381 2.332775 2.908680 16 H 2.163008 3.389087 3.872295 3.650500 2.500137 6 7 8 9 10 6 C 0.000000 7 H 2.167853 0.000000 8 H 3.403213 2.462700 0.000000 9 H 3.872252 4.279766 2.477218 0.000000 10 H 3.532269 4.034415 3.194422 2.553542 0.000000 11 H 2.363379 3.194153 4.034798 4.326862 2.466633 12 H 1.087402 3.083959 3.834704 3.701657 3.809990 13 H 2.350520 4.168403 4.844782 4.352163 3.066372 14 H 3.526585 4.844311 4.168619 2.588886 1.816557 15 H 2.660183 3.834738 3.083995 1.808588 3.051997 16 H 1.083119 2.477196 4.279801 4.945788 4.326339 11 12 13 14 15 11 H 0.000000 12 H 3.052186 0.000000 13 H 1.816526 2.359276 0.000000 14 H 3.066395 3.283531 2.474175 0.000000 15 H 3.810438 2.109136 3.284260 2.359028 0.000000 16 H 2.553325 1.808584 2.588412 4.351365 3.701673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372031 3.9732230 2.5035844 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270052991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100370763662 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 0.005006729 -0.012394532 -0.006884174 2 6 0.004946729 0.012424605 -0.006885574 3 6 -0.046301554 0.011328520 -0.011342588 4 6 0.041998036 -0.021862254 0.017442640 5 6 0.041925592 0.022026970 0.017461834 6 6 -0.046253687 -0.011520058 -0.011356765 7 1 0.001586093 0.000718961 0.001898565 8 1 0.001587885 -0.000711136 0.001897127 9 1 -0.000737651 0.000572127 -0.000533594 10 1 -0.002319057 0.000958082 -0.000665820 11 1 -0.002311162 -0.000970193 -0.000663747 12 1 0.003166571 0.001242325 0.001417828 13 1 -0.002368736 -0.000984904 -0.001337989 14 1 -0.002375467 0.000971669 -0.001338211 15 1 0.003176735 -0.001227348 0.001421027 16 1 -0.000727056 -0.000572833 -0.000530558 ------------------------------------------------------------------- Cartesian Forces: Max 0.046301554 RMS 0.014734537 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006500287 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 1.239773 0.686626 -0.291096 2 6 0 1.243034 -0.681040 -0.291163 3 6 0 0.286972 -1.392429 0.497049 4 6 0 -1.418295 -0.726479 -0.223894 5 6 0 -1.421506 0.720400 -0.223850 6 6 0 0.280291 1.393392 0.497203 7 1 0 1.842829 1.239018 -1.008994 8 1 0 1.848735 -1.230470 -1.009115 9 1 0 0.230470 -2.469951 0.394524 10 1 0 -1.358895 -1.231852 -1.182719 11 1 0 -1.364489 1.226028 -1.182714 12 1 0 0.091431 1.059942 1.515991 13 1 0 -2.057385 1.228173 0.493901 14 1 0 -2.051643 -1.237164 0.493990 15 1 0 0.096344 -1.060030 1.515826 16 1 0 0.218962 2.470698 0.394987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367671 0.000000 3 C 2.418982 1.428778 0.000000 4 C 3.011098 2.662567 1.967533 0.000000 5 C 2.662342 3.011369 2.811164 1.446883 0.000000 6 C 1.428825 2.419022 2.785830 2.810521 1.966964 7 H 1.088205 2.135804 3.407839 3.887736 3.397248 8 H 2.135801 1.088211 2.175745 3.397656 3.888060 9 H 3.384191 2.166946 1.083862 2.478016 3.645511 10 H 3.350915 2.805050 2.357177 1.085484 2.175923 11 H 2.805016 3.351261 3.522108 2.175894 1.085509 12 H 2.173389 2.760981 2.662819 2.915094 2.330518 13 H 3.432309 3.892839 3.516188 2.178148 1.085054 14 H 3.892397 3.432294 2.343766 1.085028 2.178170 15 H 2.761015 2.173417 1.088455 2.330668 2.915523 16 H 2.166951 3.384225 3.865074 3.644937 2.477425 6 7 8 9 10 6 C 0.000000 7 H 2.175773 0.000000 8 H 3.407883 2.469495 0.000000 9 H 3.865029 4.280889 2.474934 0.000000 10 H 3.521502 4.048014 3.212325 2.558645 0.000000 11 H 2.356996 3.212045 4.048373 4.323405 2.457887 12 H 1.088479 3.078151 3.835397 3.706368 3.826069 13 H 2.343510 4.179770 4.854046 4.349745 3.057886 14 H 3.515359 4.853591 4.179991 2.595708 1.814189 15 H 2.662839 3.835433 3.078190 1.806428 3.070731 16 H 1.083880 2.474902 4.280924 4.940662 4.322923 11 12 13 14 15 11 H 0.000000 12 H 3.070879 0.000000 13 H 1.814152 2.385452 0.000000 14 H 3.057913 3.303627 2.465344 0.000000 15 H 3.826514 2.119978 3.304354 2.385241 0.000000 16 H 2.558449 1.806418 2.595266 4.348987 3.706394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498741 4.0104929 2.5189426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346621954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915954726275E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 0.004830076 -0.011828202 -0.007528567 2 6 0.004773635 0.011858220 -0.007529404 3 6 -0.054845085 0.014130414 -0.014760267 4 6 0.050556659 -0.024373029 0.021328864 5 6 0.050468569 0.024572058 0.021347773 6 6 -0.054779459 -0.014356949 -0.014774397 7 1 0.001975518 0.000932059 0.002429016 8 1 0.001978473 -0.000922466 0.002427751 9 1 -0.001009341 0.000719874 -0.000702672 10 1 -0.002454284 0.001246263 -0.000577818 11 1 -0.002444498 -0.001258842 -0.000575459 12 1 0.003497377 0.001465558 0.001366567 13 1 -0.002525206 -0.001278052 -0.001560857 14 1 -0.002533376 0.001263880 -0.001560916 15 1 0.003508840 -0.001449116 0.001369949 16 1 -0.000997896 -0.000721670 -0.000699563 ------------------------------------------------------------------- Cartesian Forces: Max 0.054845085 RMS 0.017438498 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 = 0.000018822 at pt 45 Maximum DWI gradient std dev = 0.004529525 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # 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 1.241139 0.683211 -0.293399 2 6 0 1.244384 -0.677616 -0.293466 3 6 0 0.269449 -1.387808 0.492096 4 6 0 -1.401994 -0.733990 -0.216968 5 6 0 -1.405232 0.727976 -0.216919 6 6 0 0.262790 1.388699 0.492246 7 1 0 1.850531 1.242734 -0.999463 8 1 0 1.856449 -1.234149 -0.999589 9 1 0 0.226297 -2.467152 0.391678 10 1 0 -1.367596 -1.227025 -1.184720 11 1 0 -1.373152 1.221156 -1.184706 12 1 0 0.104123 1.065380 1.520870 13 1 0 -2.066540 1.223247 0.488243 14 1 0 -2.060829 -1.232289 0.488332 15 1 0 0.109079 -1.065409 1.520718 16 1 0 0.214831 2.467891 0.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360831 0.000000 3 C 2.418740 1.439437 0.000000 4 C 3.000075 2.648083 1.929760 0.000000 5 C 2.647854 3.000336 2.789946 1.461969 0.000000 6 C 1.439485 2.418787 2.776515 2.789319 1.929189 7 H 1.087636 2.133914 3.412377 3.885698 3.387823 8 H 2.133912 1.087641 2.183416 3.388231 3.886010 9 H 3.379945 2.169877 1.084864 2.454716 3.638835 10 H 3.353946 2.814005 2.348932 1.086651 2.181761 11 H 2.813953 3.354272 3.509487 2.181729 1.086678 12 H 2.174955 2.762254 2.665303 2.919966 2.326350 13 H 3.441416 3.896995 3.503494 2.183969 1.086221 14 H 3.896567 3.441410 2.335465 1.086193 2.183993 15 H 2.762291 2.174986 1.089827 2.326527 2.920401 16 H 2.169878 3.379980 3.857381 3.638295 2.454155 6 7 8 9 10 6 C 0.000000 7 H 2.183443 0.000000 8 H 3.412426 2.476890 0.000000 9 H 3.857335 4.282134 2.472513 0.000000 10 H 3.508901 4.060833 3.229364 2.561921 0.000000 11 H 2.348733 3.229073 4.061172 4.318199 2.448187 12 H 1.089852 3.071396 3.835518 3.710632 3.839439 13 H 2.335202 4.190119 4.862334 4.345742 3.048141 14 H 3.502685 4.861894 4.190344 2.600995 1.810995 15 H 2.665338 3.835556 3.071437 1.803706 3.086435 16 H 1.084884 2.472472 4.282167 4.935057 4.317754 11 12 13 14 15 11 H 0.000000 12 H 3.086544 0.000000 13 H 1.810953 2.408945 0.000000 14 H 3.048172 3.321511 2.455543 0.000000 15 H 3.839883 2.130795 3.322238 2.408769 0.000000 16 H 2.561742 1.803690 2.600582 4.345022 3.710667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643346 4.0504950 2.5349236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672818899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817175434952E-01 A.U. after 12 cycles NFock= 11 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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.003938600 -0.010013349 -0.007432568 2 6 0.003891281 0.010039853 -0.007433027 3 6 -0.059563314 0.016214976 -0.017602785 4 6 0.055888208 -0.024611661 0.023951898 5 6 0.055791977 0.024830158 0.023968712 6 6 -0.059480276 -0.016458609 -0.017615165 7 1 0.002218983 0.001090510 0.002845798 8 1 0.002222870 -0.001079842 0.002844770 9 1 -0.001289994 0.000843624 -0.000864821 10 1 -0.002281135 0.001471904 -0.000366310 11 1 -0.002270014 -0.001483584 -0.000363899 12 1 0.003457844 0.001564368 0.001102828 13 1 -0.002353840 -0.001505353 -0.001639842 14 1 -0.002363135 0.001491831 -0.001639907 15 1 0.003469950 -0.001548213 0.001106103 16 1 -0.001278005 -0.000846613 -0.000861785 ------------------------------------------------------------------- Cartesian Forces: Max 0.059563314 RMS 0.018979409 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 = 0.000014000 at pt 45 Maximum DWI gradient std dev = 0.003303465 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 1.242112 0.680586 -0.295479 2 6 0 1.245345 -0.674984 -0.295546 3 6 0 0.251936 -1.382930 0.486677 4 6 0 -1.385409 -0.740943 -0.209810 5 6 0 -1.388676 0.734993 -0.209756 6 6 0 0.245303 1.383750 0.486824 7 1 0 1.858444 1.246708 -0.989190 8 1 0 1.864378 -1.238085 -0.989319 9 1 0 0.221408 -2.464123 0.388449 10 1 0 -1.374879 -1.221782 -1.185756 11 1 0 -1.380397 1.215875 -1.185735 12 1 0 0.115557 1.070713 1.524345 13 1 0 -2.074225 1.217913 0.482805 14 1 0 -2.068546 -1.227000 0.482893 15 1 0 0.120554 -1.070688 1.524204 16 1 0 0.209984 2.464850 0.388932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355573 0.000000 3 C 2.418742 1.449110 0.000000 4 C 2.988636 2.632976 1.891597 0.000000 5 C 2.632746 2.988889 2.768072 1.475939 0.000000 6 C 1.449160 2.418795 2.766688 2.767461 1.891031 7 H 1.087012 2.133057 3.416730 3.883397 3.378337 8 H 2.133056 1.087017 2.190779 3.378742 3.883698 9 H 3.376209 2.171938 1.086075 2.430869 3.631055 10 H 3.355628 2.820822 2.338703 1.088021 2.186717 11 H 2.820752 3.355935 3.495033 2.186684 1.088049 12 H 2.175565 2.763310 2.667530 2.922719 2.320028 13 H 3.448555 3.899798 3.489330 2.188903 1.087579 14 H 3.899385 3.448560 2.325719 1.087550 2.188927 15 H 2.763349 2.175598 1.091429 2.320228 2.923161 16 H 2.171936 3.376246 3.849249 3.630547 2.430338 6 7 8 9 10 6 C 0.000000 7 H 2.190804 0.000000 8 H 3.416785 2.484800 0.000000 9 H 3.849204 4.283462 2.469972 0.000000 10 H 3.494469 4.072648 3.245249 2.563136 0.000000 11 H 2.338490 3.244945 4.072967 4.311173 2.437663 12 H 1.091456 3.063738 3.835027 3.714368 3.849881 13 H 2.325452 4.199224 4.869462 4.340071 3.037316 14 H 3.488542 4.869036 4.199455 2.604474 1.807095 15 H 2.667580 3.835066 3.063779 1.800492 3.098876 16 H 1.086097 2.469922 4.283494 4.928986 4.310764 11 12 13 14 15 11 H 0.000000 12 H 3.098948 0.000000 13 H 1.807049 2.429325 0.000000 14 H 3.037351 3.336826 2.444919 0.000000 15 H 3.850323 2.141406 3.337553 2.429181 0.000000 16 H 2.562972 1.800471 2.604087 4.339387 3.714413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807646 4.0933271 2.5515935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265885830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000016 0.000000 0.000178 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712730260585E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-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 0.002729167 -0.007915258 -0.006937218 2 6 0.002691742 0.007936645 -0.006937314 3 6 -0.061523448 0.017593651 -0.019816987 4 6 0.058738976 -0.023499962 0.025565378 5 6 0.058638707 0.023726554 0.025578677 6 6 -0.061424133 -0.017841517 -0.019826080 7 1 0.002346673 0.001198037 0.003166030 8 1 0.002351232 -0.001186856 0.003165273 9 1 -0.001553920 0.000934924 -0.001013720 10 1 -0.001924864 0.001631427 -0.000109070 11 1 -0.001913009 -0.001641449 -0.000106807 12 1 0.003182474 0.001573919 0.000745355 13 1 -0.001991258 -0.001661651 -0.001605400 14 1 -0.002001248 0.001649680 -0.001605545 15 1 0.003194599 -0.001559118 0.000748274 16 1 -0.001541691 -0.000939027 -0.001010846 ------------------------------------------------------------------- Cartesian Forces: Max 0.061523448 RMS 0.019695778 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475503 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56761 # 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 1.242707 0.678594 -0.297349 2 6 0 1.245930 -0.672986 -0.297416 3 6 0 0.234482 -1.377841 0.480818 4 6 0 -1.368598 -0.747339 -0.202443 5 6 0 -1.371893 0.741453 -0.202386 6 6 0 0.227880 1.378591 0.480963 7 1 0 1.866495 1.250900 -0.978163 8 1 0 1.872445 -1.242239 -0.978294 9 1 0 0.215775 -2.460894 0.384802 10 1 0 -1.380659 -1.216185 -1.185878 11 1 0 -1.386136 1.210248 -1.185848 12 1 0 0.125616 1.075888 1.526471 13 1 0 -2.080357 1.212247 0.477709 14 1 0 -2.074713 -1.221372 0.477797 15 1 0 0.130653 -1.075816 1.526339 16 1 0 0.204392 2.461605 0.385295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351584 0.000000 3 C 2.418881 1.457908 0.000000 4 C 2.976778 2.617309 1.853171 0.000000 5 C 2.617080 2.977024 2.745654 1.488796 0.000000 6 C 1.457958 2.418940 2.756440 2.745061 1.852615 7 H 1.086348 2.133039 3.420873 3.880789 3.368758 8 H 2.133038 1.086353 2.197798 3.369159 3.881082 9 H 3.372878 2.173305 1.087462 2.406525 3.622224 10 H 3.355849 2.825491 2.326519 1.089544 2.190818 11 H 2.825403 3.356137 3.478848 2.190785 1.089574 12 H 2.175329 2.764097 2.669462 2.923350 2.311564 13 H 3.453731 3.901168 3.473765 2.192985 1.089080 14 H 3.900768 3.453745 2.314492 1.089050 2.193008 15 H 2.764138 2.175362 1.093213 2.311782 2.923800 16 H 2.173300 3.372916 3.840752 3.621747 2.406027 6 7 8 9 10 6 C 0.000000 7 H 2.197821 0.000000 8 H 3.420932 2.493146 0.000000 9 H 3.840708 4.284853 2.467328 0.000000 10 H 3.478307 4.083340 3.259825 2.562213 0.000000 11 H 2.326295 3.259509 4.083641 4.302365 2.426439 12 H 1.093240 3.055238 3.833924 3.717575 3.857370 13 H 2.314225 4.206982 4.875355 4.332761 3.025621 14 H 3.473002 4.874942 4.207219 2.606031 1.802651 15 H 2.669528 3.833965 3.055278 1.796884 3.108036 16 H 1.087485 2.467269 4.284885 4.922512 4.301989 11 12 13 14 15 11 H 0.000000 12 H 3.108074 0.000000 13 H 1.802601 2.446388 0.000000 14 H 3.025661 3.349413 2.433625 0.000000 15 H 3.857810 2.151710 3.350138 2.446276 0.000000 16 H 2.562063 1.796858 2.605669 4.332111 3.717629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992015 4.1389452 2.5689521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9127517545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606414865066E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.001448613 -0.006004097 -0.006255375 2 6 0.001419609 0.006019945 -0.006255113 3 6 -0.061416280 0.018281602 -0.021370437 4 6 0.059601192 -0.021630299 0.026334410 5 6 0.059498854 0.021855908 0.026343052 6 6 -0.061302314 -0.018524100 -0.021374910 7 1 0.002385871 0.001260000 0.003404679 8 1 0.002390825 -0.001248736 0.003404220 9 1 -0.001780151 0.000988676 -0.001144836 10 1 -0.001481220 0.001729775 0.000143255 11 1 -0.001469187 -0.001737855 0.000145214 12 1 0.002774219 0.001525516 0.000370642 13 1 -0.001538841 -0.001750524 -0.001487698 14 1 -0.001549066 0.001740517 -0.001487962 15 1 0.002785827 -0.001512618 0.000373018 16 1 -0.001767951 -0.000993709 -0.001142158 ------------------------------------------------------------------- Cartesian Forces: Max 0.061416280 RMS 0.019788260 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= -0.0038860819 Current lowest Hessian eigenvalue = 0.0003133348 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967107 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82888 # 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 1.242947 0.677089 -0.299029 2 6 0 1.246162 -0.671477 -0.299096 3 6 0 0.217128 -1.372598 0.474552 4 6 0 -1.351618 -0.753198 -0.194889 5 6 0 -1.354943 0.747376 -0.194831 6 6 0 0.210560 1.373280 0.474696 7 1 0 1.874645 1.255279 -0.966340 8 1 0 1.880613 -1.246580 -0.966472 9 1 0 0.209402 -2.457510 0.380707 10 1 0 -1.384933 -1.210282 -1.185171 11 1 0 -1.390370 1.204320 -1.185135 12 1 0 0.134269 1.080896 1.527351 13 1 0 -2.084943 1.206315 0.473052 14 1 0 -2.079332 -1.215472 0.473139 15 1 0 0.139344 -1.080784 1.527226 16 1 0 0.198060 2.458203 0.381209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348570 0.000000 3 C 2.419079 1.465951 0.000000 4 C 2.964512 2.601153 1.814599 0.000000 5 C 2.600928 2.964754 2.722824 1.500579 0.000000 6 C 1.466000 2.419145 2.745886 2.722252 1.814062 7 H 1.085657 2.133681 3.424802 3.877872 3.359082 8 H 2.133682 1.085661 2.204452 3.359476 3.878158 9 H 3.369861 2.174148 1.088991 2.381758 3.612439 10 H 3.354574 2.828091 2.312493 1.091189 2.194105 11 H 2.827987 3.354845 3.461086 2.194075 1.091218 12 H 2.174371 2.764603 2.671120 2.921964 2.301064 13 H 3.457027 3.901100 3.456924 2.196271 1.090684 14 H 3.900713 3.457050 2.301830 1.090654 2.196291 15 H 2.764646 2.174404 1.095139 2.301295 2.922421 16 H 2.174139 3.369901 3.831985 3.611993 2.381295 6 7 8 9 10 6 C 0.000000 7 H 2.204471 0.000000 8 H 3.424866 2.501866 0.000000 9 H 3.831943 4.286301 2.464587 0.000000 10 H 3.460570 4.092887 3.273062 2.559190 0.000000 11 H 2.312264 3.272735 4.093171 4.291868 2.414607 12 H 1.095167 3.045950 3.832233 3.720317 3.862026 13 H 2.301567 4.213382 4.880015 4.323906 3.013247 14 H 3.456189 4.879616 4.213622 2.605668 1.797835 15 H 2.671202 3.832276 3.045987 1.792984 3.114047 16 H 1.089015 2.464519 4.286332 4.915727 4.291526 11 12 13 14 15 11 H 0.000000 12 H 3.114055 0.000000 13 H 1.797782 2.460117 0.000000 14 H 3.013293 3.359271 2.421793 0.000000 15 H 3.862464 2.161687 3.359994 2.460033 0.000000 16 H 2.559056 1.792954 2.605333 4.323292 3.720381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195824 4.1872272 2.5869535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1249519602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000069 0.000000 0.000207 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501179951877E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 0.000232211 -0.004435549 -0.005499398 2 6 0.000209396 0.004446108 -0.005498785 3 6 -0.059614977 0.018290052 -0.022236535 4 6 0.058742361 -0.019324860 0.026342822 5 6 0.058638992 0.019541691 0.026345984 6 6 -0.059488462 -0.018519441 -0.022235296 7 1 0.002357118 0.001281439 0.003570483 8 1 0.002362200 -0.001270435 0.003570336 9 1 -0.001953163 0.001001795 -0.001255187 10 1 -0.001017992 0.001774265 0.000360644 11 1 -0.001006269 -0.001780379 0.000362141 12 1 0.002305441 0.001443564 0.000024350 13 1 -0.001065851 -0.001778390 -0.001312254 14 1 -0.001075872 0.001770409 -0.001312624 15 1 0.002316112 -0.001432779 0.000026041 16 1 -0.001941245 -0.001007490 -0.001252723 ------------------------------------------------------------------- Cartesian Forces: Max 0.059614977 RMS 0.019354104 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660504 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09015 # 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 1.242851 0.675947 -0.300540 2 6 0 1.246061 -0.670333 -0.300607 3 6 0 0.199910 -1.367261 0.467909 4 6 0 -1.334520 -0.758543 -0.187169 5 6 0 -1.337875 0.752784 -0.187111 6 6 0 0.193380 1.367878 0.468054 7 1 0 1.882895 1.259830 -0.953636 8 1 0 1.888880 -1.251093 -0.953768 9 1 0 0.202301 -2.454027 0.376115 10 1 0 -1.387759 -1.204086 -1.183740 11 1 0 -1.393156 1.198106 -1.183700 12 1 0 0.141549 1.085770 1.527105 13 1 0 -2.088043 1.200162 0.468906 14 1 0 -2.082467 -1.209344 0.468991 15 1 0 0.146659 -1.085624 1.526986 16 1 0 0.191000 2.454700 0.376625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346284 0.000000 3 C 2.419285 1.473349 0.000000 4 C 2.951856 2.584578 1.775989 0.000000 5 C 2.584361 2.952096 2.699708 1.511331 0.000000 6 C 1.473396 2.419356 2.735148 2.699160 1.775479 7 H 1.084948 2.134839 3.428533 3.874669 3.349332 8 H 2.134840 1.084951 2.210720 3.349714 3.874950 9 H 3.367097 2.174615 1.090639 2.356644 3.601806 10 H 3.351817 2.828749 2.296794 1.092930 2.196610 11 H 2.828631 3.352071 3.441915 2.196585 1.092958 12 H 2.172812 2.764847 2.672577 2.918734 2.288692 13 H 3.458570 3.899635 3.438952 2.198809 1.092363 14 H 3.899262 3.458600 2.287834 1.092334 2.198825 15 H 2.764891 2.172843 1.097178 2.288930 2.919197 16 H 2.174605 3.367139 3.823061 3.601390 2.356221 6 7 8 9 10 6 C 0.000000 7 H 2.210733 0.000000 8 H 3.428602 2.510930 0.000000 9 H 3.823022 4.287817 2.461745 0.000000 10 H 3.441428 4.101343 3.285036 2.554171 0.000000 11 H 2.296565 3.284700 4.101610 4.279787 2.402198 12 H 1.097206 3.035896 3.829991 3.722719 3.864053 13 H 2.287580 4.218476 4.883500 4.313628 3.000340 14 H 3.438249 4.883113 4.218719 2.603465 1.792810 15 H 2.672675 3.830034 3.035928 1.788890 3.117131 16 H 1.090663 2.461670 4.287848 4.908740 4.279478 11 12 13 14 15 11 H 0.000000 12 H 3.117114 0.000000 13 H 1.792757 2.470618 0.000000 14 H 3.000391 3.366512 2.409512 0.000000 15 H 3.864488 2.171400 3.367231 2.470559 0.000000 16 H 2.554055 1.788859 2.603156 4.313050 3.722793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417895 4.2380256 2.6055262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3618921842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399612572302E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-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 -0.000845654 -0.003214504 -0.004722458 2 6 -0.000864531 0.003220408 -0.004721538 3 6 -0.056281458 0.017615535 -0.022380997 4 6 0.056267919 -0.016738455 0.025615334 5 6 0.056164547 0.016939504 0.025612537 6 6 -0.056145211 -0.017825068 -0.022373280 7 1 0.002274864 0.001265765 0.003666206 8 1 0.002279812 -0.001255301 0.003666374 9 1 -0.002061385 0.000972037 -0.001342686 10 1 -0.000582422 0.001771479 0.000526234 11 1 -0.000571412 -0.001775888 0.000527208 12 1 0.001826277 0.001346469 -0.000266989 13 1 -0.000618813 -0.001751641 -0.001099494 14 1 -0.000628236 0.001745513 -0.001099942 15 1 0.001835699 -0.001337770 -0.000266068 16 1 -0.002049995 -0.000978084 -0.001340441 ------------------------------------------------------------------- Cartesian Forces: Max 0.056281458 RMS 0.018426445 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488874 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # 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 1.242436 0.675071 -0.301901 2 6 0 1.245640 -0.669456 -0.301968 3 6 0 0.182863 -1.361901 0.460909 4 6 0 -1.317348 -0.763385 -0.179296 5 6 0 -1.320736 0.757685 -0.179239 6 6 0 0.176378 1.362456 0.461058 7 1 0 1.891294 1.264557 -0.939897 8 1 0 1.897297 -1.255781 -0.940028 9 1 0 0.194473 -2.450509 0.370943 10 1 0 -1.389233 -1.197578 -1.181690 11 1 0 -1.394591 1.191583 -1.181647 12 1 0 0.147536 1.090594 1.525856 13 1 0 -2.089752 1.193800 0.465325 14 1 0 -2.084209 -1.203002 0.465409 15 1 0 0.152678 -1.090418 1.525739 16 1 0 0.183213 2.451158 0.371462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344531 0.000000 3 C 2.419469 1.480188 0.000000 4 C 2.938824 2.567641 1.737446 0.000000 5 C 2.567435 2.939062 2.676424 1.521074 0.000000 6 C 1.480232 2.419545 2.724364 2.675905 1.736974 7 H 1.084227 2.136406 3.432095 3.871234 3.339560 8 H 2.136408 1.084230 2.216567 3.339927 3.871510 9 H 3.364550 2.174836 1.092381 2.331256 3.590413 10 H 3.347615 2.827610 2.279610 1.094753 2.198329 11 H 2.827481 3.347853 3.421495 2.198311 1.094780 12 H 2.170752 2.764878 2.673965 2.913875 2.274643 13 H 3.458496 3.896832 3.420001 2.200617 1.094095 14 H 3.896472 3.458531 2.272639 1.094068 2.200626 15 H 2.764922 2.170780 1.099307 2.274879 2.914342 16 H 2.174823 3.364594 3.814108 3.590029 2.330877 6 7 8 9 10 6 C 0.000000 7 H 2.216573 0.000000 8 H 3.432167 2.520346 0.000000 9 H 3.814072 4.289431 2.458786 0.000000 10 H 3.421042 4.108824 3.295918 2.547279 0.000000 11 H 2.279391 3.295574 4.109076 4.266204 2.389166 12 H 1.099334 3.025044 3.827234 3.724974 3.863702 13 H 2.272401 4.222367 4.885901 4.302043 2.986984 14 H 3.419334 4.885526 4.222610 2.599536 1.787724 15 H 2.674079 3.827278 3.025070 1.784698 3.117555 16 H 1.092405 2.458704 4.289463 4.901680 4.265928 11 12 13 14 15 11 H 0.000000 12 H 3.117520 0.000000 13 H 1.787672 2.478071 0.000000 14 H 2.987040 3.371323 2.396809 0.000000 15 H 3.864131 2.181018 3.372036 2.478032 0.000000 16 H 2.547184 1.784667 2.599256 4.301502 3.725057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656804 4.2912006 2.6245820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221213559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304231678048E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-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 -0.001738120 -0.002288201 -0.003944618 2 6 -0.001755008 0.002290310 -0.003943492 3 6 -0.051442081 0.016234809 -0.021755549 4 6 0.052168071 -0.013930855 0.024134734 5 6 0.052066504 0.014109448 0.024126025 6 6 -0.051300120 -0.016418265 -0.021741111 7 1 0.002148731 0.001214012 0.003688834 8 1 0.002153269 -0.001204316 0.003689316 9 1 -0.002095281 0.000897191 -0.001405574 10 1 -0.000207694 0.001725474 0.000630859 11 1 -0.000197705 -0.001728554 0.000631274 12 1 0.001371828 0.001248073 -0.000488189 13 1 -0.000229513 -0.001674787 -0.000865202 14 1 -0.000238004 0.001670194 -0.000865699 15 1 0.001379798 -0.001241270 -0.000488060 16 1 -0.002084675 -0.000903264 -0.001403547 ------------------------------------------------------------------- Cartesian Forces: Max 0.052168071 RMS 0.016998788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431158 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61272 # 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 1.241705 0.674389 -0.303129 2 6 0 1.244903 -0.668774 -0.303195 3 6 0 0.166032 -1.356602 0.453557 4 6 0 -1.300149 -0.767709 -0.171273 5 6 0 -1.303572 0.762067 -0.171220 6 6 0 0.159596 1.357098 0.453713 7 1 0 1.899959 1.269484 -0.924851 8 1 0 1.905981 -1.260670 -0.924979 9 1 0 0.185881 -2.447034 0.365041 10 1 0 -1.389472 -1.190685 -1.179121 11 1 0 -1.394791 1.184679 -1.179077 12 1 0 0.152346 1.095520 1.523710 13 1 0 -2.090171 1.187207 0.462366 14 1 0 -2.084661 -1.196427 0.462448 15 1 0 0.157517 -1.095320 1.523592 16 1 0 0.174663 2.447659 0.365568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.419622 1.486521 0.000000 4 C 2.925415 2.550389 1.699087 0.000000 5 C 2.550200 2.925653 2.653081 1.529780 0.000000 6 C 1.486560 2.419702 2.713708 2.652597 1.698665 7 H 1.083502 2.138317 3.435526 3.867652 3.329872 8 H 2.138320 1.083503 2.221933 3.330218 3.867925 9 H 3.362216 2.174920 1.094199 2.305656 3.578320 10 H 3.341998 2.824813 2.261141 1.096651 2.199200 11 H 2.824676 3.342221 3.399967 2.199192 1.096676 12 H 2.168270 2.764777 2.675503 2.907633 2.259131 13 H 3.456929 3.892745 3.400220 2.201665 1.095862 14 H 3.892398 3.456967 2.256403 1.095837 2.201666 15 H 2.764822 2.168294 1.101506 2.259356 2.908102 16 H 2.174907 3.362263 3.805288 3.577969 2.305329 6 7 8 9 10 6 C 0.000000 7 H 2.221931 0.000000 8 H 3.435602 2.530162 0.000000 9 H 3.805256 4.291200 2.455678 0.000000 10 H 3.399552 4.115513 3.305979 2.538619 0.000000 11 H 2.260940 3.305632 4.115749 4.251137 2.375370 12 H 1.101530 3.013282 3.823996 3.727375 3.861247 13 H 2.256189 4.225196 4.887336 4.289241 2.973185 14 H 3.399596 4.886974 4.225435 2.594006 1.782714 15 H 2.675631 3.824039 3.013298 1.780499 3.115594 16 H 1.094221 2.455590 4.291232 4.894706 4.250897 11 12 13 14 15 11 H 0.000000 12 H 3.115548 0.000000 13 H 1.782665 2.482687 0.000000 14 H 2.973246 3.373943 2.383640 0.000000 15 H 3.861668 2.190846 3.374646 2.482662 0.000000 16 H 2.538549 1.780469 2.593758 4.288740 3.727467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911004 4.3466390 2.6440143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9041919466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217666186857E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-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 -0.002404365 -0.001590047 -0.003166263 2 6 -0.002420867 0.001589452 -0.003165082 3 6 -0.045038614 0.014104966 -0.020297459 4 6 0.046350545 -0.010914370 0.021854054 5 6 0.046254214 0.011064148 0.021840272 6 6 -0.044896889 -0.014256603 -0.020276870 7 1 0.001984070 0.001123757 0.003628711 8 1 0.001987915 -0.001115043 0.003629476 9 1 -0.002045178 0.000774719 -0.001441846 10 1 0.000081848 0.001636233 0.000669724 11 1 0.000090586 -0.001638455 0.000669612 12 1 0.000967319 0.001159039 -0.000630119 13 1 0.000079309 -0.001549118 -0.000621450 14 1 0.000072017 0.001545641 -0.000621952 15 1 0.000973745 -0.001153843 -0.000630747 16 1 -0.002035655 -0.000780476 -0.001440061 ------------------------------------------------------------------- Cartesian Forces: Max 0.046350545 RMS 0.015040135 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # 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 1.240644 0.673846 -0.304229 2 6 0 1.243835 -0.668232 -0.304295 3 6 0 0.149484 -1.351493 0.445827 4 6 0 -1.282981 -0.771457 -0.163090 5 6 0 -1.286440 0.765868 -0.163043 6 6 0 0.143104 1.351936 0.445991 7 1 0 1.909124 1.274662 -0.908020 8 1 0 1.915162 -1.265808 -0.908144 9 1 0 0.176423 -2.443718 0.358118 10 1 0 -1.388606 -1.183264 -1.176120 11 1 0 -1.393887 1.177249 -1.176077 12 1 0 0.156125 1.100829 1.520743 13 1 0 -2.089398 1.180315 0.460111 14 1 0 -2.083919 -1.189550 0.460191 15 1 0 0.161323 -1.100607 1.520622 16 1 0 0.165248 2.444317 0.358652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342082 0.000000 3 C 2.419754 1.492358 0.000000 4 C 2.911615 2.532862 1.661077 0.000000 5 C 2.532697 2.911853 2.629795 1.537329 0.000000 6 C 1.492390 2.419837 2.703436 2.629352 1.660721 7 H 1.082779 2.140544 3.438884 3.864073 3.320466 8 H 2.140548 1.082779 2.226701 3.320784 3.864342 9 H 3.360130 2.174974 1.096072 2.279906 3.565532 10 H 3.334967 2.820475 2.241591 1.098622 2.199063 11 H 2.820334 3.335173 3.377440 2.199068 1.098643 12 H 2.165414 2.764680 2.677568 2.900306 2.242393 13 H 3.453969 3.887401 3.379771 2.201841 1.097647 14 H 3.887068 3.454006 2.239313 1.097626 2.201830 15 H 2.764724 2.165433 1.103752 2.242596 2.900772 16 H 2.174961 3.360180 3.796844 3.565219 2.279639 6 7 8 9 10 6 C 0.000000 7 H 2.226689 0.000000 8 H 3.438961 2.540478 0.000000 9 H 3.796817 4.293217 2.452367 0.000000 10 H 3.377072 4.121687 3.315646 2.528229 0.000000 11 H 2.241420 3.315302 4.121908 4.234504 2.360519 12 H 1.103773 3.000352 3.820298 3.730405 3.856986 13 H 2.239134 4.227158 4.887959 4.275273 2.958863 14 H 3.379199 4.887611 4.227388 2.586987 1.777924 15 H 2.677710 3.820342 3.000357 1.776398 3.111515 16 H 1.096091 2.452276 4.293251 4.888048 4.234304 11 12 13 14 15 11 H 0.000000 12 H 3.111465 0.000000 13 H 1.777880 2.484679 0.000000 14 H 2.958928 3.374671 2.369871 0.000000 15 H 3.857394 2.201443 3.375357 2.484660 0.000000 16 H 2.528192 1.776372 2.586779 4.274816 3.730506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178705 4.4042586 2.6636728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2065757494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142753735983E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-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 -0.002792238 -0.001057063 -0.002372805 2 6 -0.002809513 0.001055089 -0.002371792 3 6 -0.036974102 0.011170311 -0.017934706 4 6 0.038671766 -0.007694757 0.018708869 5 6 0.038586600 0.007809830 0.018692022 6 6 -0.036841473 -0.011285102 -0.017909788 7 1 0.001781539 0.000987359 0.003466368 8 1 0.001784375 -0.000979821 0.003467358 9 1 -0.001898530 0.000601922 -0.001448496 10 1 0.000266152 0.001497692 0.000640806 11 1 0.000273492 -0.001499560 0.000640272 12 1 0.000631854 0.001088109 -0.000686888 13 1 0.000289839 -0.001371060 -0.000377800 14 1 0.000283926 0.001368242 -0.000378270 15 1 0.000636774 -0.001084155 -0.000688149 16 1 -0.001890460 -0.000607039 -0.001447002 ------------------------------------------------------------------- Cartesian Forces: Max 0.038671766 RMS 0.012508620 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814022 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13528 # 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 1.239212 0.673405 -0.305185 2 6 0 1.242394 -0.667792 -0.305250 3 6 0 0.133356 -1.346815 0.437629 4 6 0 -1.265956 -0.774477 -0.154710 5 6 0 -1.269454 0.768936 -0.154672 6 6 0 0.127038 1.347211 0.437806 7 1 0 1.919265 1.280166 -0.888502 8 1 0 1.925316 -1.271270 -0.888620 9 1 0 0.165872 -2.440770 0.349563 10 1 0 -1.386797 -1.175051 -1.172755 11 1 0 -1.392040 1.169024 -1.172716 12 1 0 0.159074 1.107092 1.516982 13 1 0 -2.087512 1.172990 0.458733 14 1 0 -2.082063 -1.182242 0.458811 15 1 0 0.164298 -1.106849 1.516852 16 1 0 0.154740 2.441342 0.350105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341201 0.000000 3 C 2.419913 1.497634 0.000000 4 C 2.897390 2.515127 1.623733 0.000000 5 C 2.514992 2.897627 2.606741 1.543417 0.000000 6 C 1.497659 2.419998 2.694034 2.606351 1.623459 7 H 1.082077 2.143100 3.442256 3.860782 3.311765 8 H 2.143105 1.082076 2.230642 3.312045 3.861046 9 H 3.358398 2.175116 1.097975 2.254097 3.551989 10 H 3.326469 2.814698 2.221195 1.100672 2.197578 11 H 2.814558 3.326655 3.354026 2.197597 1.100687 12 H 2.162192 2.764837 2.680919 2.892329 2.224740 13 H 3.449674 3.880777 3.358887 2.200885 1.099430 14 H 3.880462 3.449706 2.221625 1.099415 2.200862 15 H 2.764881 2.162203 1.106013 2.224909 2.892786 16 H 2.175106 3.358451 3.789228 3.551718 2.253900 6 7 8 9 10 6 C 0.000000 7 H 2.230620 0.000000 8 H 3.442333 2.551444 0.000000 9 H 3.789207 4.295644 2.448769 0.000000 10 H 3.353716 4.127825 3.325671 2.516005 0.000000 11 H 2.221065 3.325337 4.128026 4.216045 2.344081 12 H 1.106030 2.985729 3.816168 3.735002 3.851309 13 H 2.221491 4.228569 4.888002 4.260155 2.943816 14 H 3.358378 4.887672 4.228781 2.578574 1.773543 15 H 2.681071 3.816213 2.985719 1.772544 3.105565 16 H 1.097990 2.448678 4.295681 4.882124 4.215891 11 12 13 14 15 11 H 0.000000 12 H 3.105522 0.000000 13 H 1.773507 2.484227 0.000000 14 H 2.943886 3.373941 2.355238 0.000000 15 H 3.851697 2.213948 3.374601 2.484205 0.000000 16 H 2.516009 1.772524 2.578412 4.259749 3.735111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456990 4.4639680 2.6832685 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5269137392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825356148468E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 -0.002814268 -0.000634234 -0.001531785 2 6 -0.002832868 0.000632569 -0.001531278 3 6 -0.027189184 0.007386577 -0.014605446 4 6 0.028993360 -0.004332857 0.014640856 5 6 0.028928536 0.004408390 0.014624560 6 6 -0.027078536 -0.007460998 -0.014579861 7 1 0.001533917 0.000787985 0.003164706 8 1 0.001535370 -0.000781806 0.003165808 9 1 -0.001635690 0.000377549 -0.001419953 10 1 0.000324646 0.001294000 0.000545297 11 1 0.000330523 -0.001295997 0.000544548 12 1 0.000381004 0.001043135 -0.000654979 13 1 0.000386300 -0.001129617 -0.000143293 14 1 0.000381840 0.001127040 -0.000143715 15 1 0.000384618 -0.001040008 -0.000656619 16 1 -0.001629565 -0.000381728 -0.001418845 ------------------------------------------------------------------- Cartesian Forces: Max 0.028993360 RMS 0.009376354 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627007 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39650 # 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 1.237337 0.673045 -0.305890 2 6 0 1.240506 -0.667432 -0.305955 3 6 0 0.118005 -1.343172 0.428709 4 6 0 -1.249410 -0.776407 -0.146046 5 6 0 -1.252944 0.770904 -0.146018 6 6 0 0.111753 1.343529 0.428903 7 1 0 1.931491 1.286047 -0.864394 8 1 0 1.937550 -1.277103 -0.864503 9 1 0 0.153768 -2.438693 0.337840 10 1 0 -1.384388 -1.165549 -1.169053 11 1 0 -1.389588 1.159503 -1.169020 12 1 0 0.161549 1.115753 1.512335 13 1 0 -2.084564 1.165018 0.458688 14 1 0 -2.079145 -1.174293 0.458763 15 1 0 0.166799 -1.115486 1.512194 16 1 0 0.142677 2.439235 0.338389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340481 0.000000 3 C 2.420262 1.502119 0.000000 4 C 2.882771 2.497424 1.587888 0.000000 5 C 2.497325 2.882998 2.584401 1.547315 0.000000 6 C 1.502135 2.420344 2.686708 2.584078 1.587712 7 H 1.081457 2.146019 3.445815 3.858480 3.304854 8 H 2.146025 1.081455 2.233272 3.305085 3.858731 9 H 3.357293 2.175508 1.099865 2.228508 3.537579 10 H 3.316462 2.807690 2.200358 1.102812 2.194021 11 H 2.807556 3.316620 3.330008 2.194054 1.102821 12 H 2.158530 2.765877 2.687463 2.884667 2.206773 13 H 3.444073 3.872808 3.338147 2.198253 1.101175 14 H 3.872520 3.444094 2.203836 1.101167 2.198218 15 H 2.765921 2.158532 1.108224 2.206893 2.885100 16 H 2.175501 3.357348 3.783566 3.537363 2.228393 6 7 8 9 10 6 C 0.000000 7 H 2.233242 0.000000 8 H 3.445888 2.563158 0.000000 9 H 3.783551 4.298762 2.444749 0.000000 10 H 3.329771 4.134997 3.337734 2.501509 0.000000 11 H 2.200284 3.337421 4.135170 4.195186 2.325057 12 H 1.108236 2.968254 3.811732 3.743473 3.845010 13 H 2.203760 4.230117 4.887964 4.243992 2.927683 14 H 3.337717 4.887660 4.230301 2.568897 1.769900 15 H 2.687620 3.811780 2.968226 1.769223 3.098027 16 H 1.099873 2.444665 4.298801 4.877940 4.195090 11 12 13 14 15 11 H 0.000000 12 H 3.098001 0.000000 13 H 1.769874 2.481456 0.000000 14 H 2.927758 3.372691 2.339318 0.000000 15 H 3.845363 2.231246 3.373308 2.481419 0.000000 16 H 2.501566 1.769212 2.568794 4.243651 3.743587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737320 4.5253333 2.7019533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8579338924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399879092049E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-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 -0.002295707 -0.000274070 -0.000579085 2 6 -0.002315127 0.000275020 -0.000579547 3 6 -0.015895540 0.002818235 -0.010335329 4 6 0.017376379 -0.001105927 0.009678995 5 6 0.017343695 0.001139602 0.009668673 6 6 -0.015824074 -0.002852192 -0.010315123 7 1 0.001213672 0.000490246 0.002649675 8 1 0.001213323 -0.000485636 0.002650632 9 1 -0.001222796 0.000109566 -0.001343780 10 1 0.000229954 0.000991555 0.000392979 11 1 0.000234357 -0.000994035 0.000392377 12 1 0.000226661 0.001030606 -0.000537166 13 1 0.000354071 -0.000802308 0.000069546 14 1 0.000350987 0.000799750 0.000069166 15 1 0.000229427 -0.001027893 -0.000538765 16 1 -0.001219283 -0.000112519 -0.001343250 ------------------------------------------------------------------- Cartesian Forces: Max 0.017376379 RMS 0.005713772 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018547 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65744 # 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 1.235106 0.672776 -0.305706 2 6 0 1.238249 -0.667158 -0.305773 3 6 0 0.104901 -1.342754 0.418278 4 6 0 -1.235038 -0.776384 -0.136988 5 6 0 -1.238592 0.770898 -0.136967 6 6 0 0.098709 1.343090 0.418492 7 1 0 1.948863 1.291668 -0.831495 8 1 0 1.954907 -1.282657 -0.831595 9 1 0 0.139583 -2.439250 0.317857 10 1 0 -1.383042 -1.154092 -1.164824 11 1 0 -1.388188 1.148004 -1.164796 12 1 0 0.164484 1.131887 1.506372 13 1 0 -2.080678 1.156427 0.461618 14 1 0 -2.075296 -1.165741 0.461686 15 1 0 0.169775 -1.131578 1.506212 16 1 0 0.128520 2.439762 0.318407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339938 0.000000 3 C 2.421544 1.505044 0.000000 4 C 2.868822 2.481445 1.557091 0.000000 5 C 2.481387 2.869014 2.565305 1.547285 0.000000 6 C 1.505052 2.421613 2.685850 2.565074 1.557020 7 H 1.081171 2.149036 3.449972 3.859586 3.303549 8 H 2.149044 1.081169 2.233454 3.303717 3.859797 9 H 3.357634 2.176302 1.101631 2.204902 3.522965 10 H 3.306090 2.801114 2.180775 1.104996 2.186994 11 H 2.800991 3.306192 3.307462 2.187032 1.104998 12 H 2.154216 2.770092 2.703950 2.881110 2.190776 13 H 3.437605 3.863888 3.320322 2.192987 1.102745 14 H 3.863651 3.437610 2.187802 1.102744 2.192950 15 H 2.770140 2.154209 1.110137 2.190838 2.881484 16 H 2.176302 3.357686 3.783907 3.522821 2.204873 6 7 8 9 10 6 C 0.000000 7 H 2.233424 0.000000 8 H 3.450034 2.574333 0.000000 9 H 3.783899 4.302819 2.440153 0.000000 10 H 3.307324 4.146618 3.357003 2.483618 0.000000 11 H 2.180762 3.356730 4.146736 4.171418 2.302102 12 H 1.110143 2.945363 3.808114 3.763803 3.841332 13 H 2.187791 4.234103 4.889527 4.228371 2.910414 14 H 3.319999 4.889278 4.234240 2.558946 1.767735 15 H 2.704102 3.808169 2.945313 1.767231 3.089689 16 H 1.101633 2.440090 4.302859 4.879025 4.171400 11 12 13 14 15 11 H 0.000000 12 H 3.089691 0.000000 13 H 1.767720 2.476462 0.000000 14 H 2.910494 3.374475 2.322175 0.000000 15 H 3.841618 2.263472 3.375009 2.476398 0.000000 16 H 2.483734 1.767227 2.558909 4.228119 3.763915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972941 4.5842298 2.7155908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564411104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165349014455E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000892332 0.000049560 0.000586990 2 6 -0.000909388 -0.000042969 0.000584959 3 6 -0.004775783 -0.001786538 -0.005696099 4 6 0.005250648 0.000923651 0.004419233 5 6 0.005255184 -0.000926528 0.004419807 6 6 -0.004757702 0.001784093 -0.005688369 7 1 0.000732313 0.000038695 0.001784883 8 1 0.000729886 -0.000036030 0.001785137 9 1 -0.000623264 -0.000132966 -0.001186882 10 1 -0.000046931 0.000538697 0.000228438 11 1 -0.000044060 -0.000541558 0.000228433 12 1 0.000156940 0.001037330 -0.000374265 13 1 0.000194839 -0.000369098 0.000235303 14 1 0.000192883 0.000366992 0.000234873 15 1 0.000159704 -0.001034815 -0.000375198 16 1 -0.000622936 0.000131484 -0.001187245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696099 RMS 0.002187077 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014494887 at pt 37 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # 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 1.234887 0.672660 -0.301943 2 6 0 1.237990 -0.667018 -0.302018 3 6 0 0.099377 -1.350833 0.405906 4 6 0 -1.230286 -0.774655 -0.129030 5 6 0 -1.233815 0.769138 -0.129000 6 6 0 0.093192 1.351176 0.406129 7 1 0 1.971695 1.291995 -0.794924 8 1 0 1.977669 -1.282888 -0.795037 9 1 0 0.128534 -2.446266 0.281068 10 1 0 -1.390564 -1.144623 -1.159326 11 1 0 -1.395647 1.138442 -1.159292 12 1 0 0.168601 1.165621 1.498771 13 1 0 -2.077213 1.150817 0.471658 14 1 0 -2.071878 -1.160178 0.471709 15 1 0 0.173993 -1.165238 1.498593 16 1 0 0.117441 2.446761 0.281591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 C 2.425893 1.505058 0.000000 4 C 2.863861 2.476671 1.544714 0.000000 5 C 2.476632 2.863965 2.560821 1.543797 0.000000 6 C 1.505064 2.425931 2.702016 2.560693 1.544694 7 H 1.081431 2.149189 3.454288 3.868740 3.315438 8 H 2.149194 1.081429 2.230440 3.315546 3.868856 9 H 3.360300 2.176374 1.102908 2.192910 3.516102 10 H 3.306148 2.805776 2.170807 1.106380 2.179133 11 H 2.805656 3.306152 3.298701 2.179157 1.106379 12 H 2.150011 2.782984 2.744392 2.893318 2.184859 13 H 3.434690 3.859231 3.316643 2.187591 1.103535 14 H 3.859083 3.434689 2.180603 1.103536 2.187570 15 H 2.783037 2.150003 1.110845 2.184882 2.893578 16 H 2.176381 3.360335 3.799671 3.516035 2.192920 6 7 8 9 10 6 C 0.000000 7 H 2.230427 0.000000 8 H 3.454323 2.574890 0.000000 9 H 3.799665 4.304602 2.435313 0.000000 10 H 3.298665 4.168295 3.390696 2.465090 0.000000 11 H 2.170815 3.390477 4.168306 4.153058 2.283070 12 H 1.110848 2.920301 3.811755 3.811841 3.851454 13 H 2.180618 4.244740 4.895866 4.223818 2.898385 14 H 3.316433 4.895712 4.244825 2.555813 1.767684 15 H 2.744512 3.811817 2.920244 1.767898 3.084282 16 H 1.102908 2.435289 4.304633 4.893039 4.153115 11 12 13 14 15 11 H 0.000000 12 H 3.084300 0.000000 13 H 1.767677 2.469586 0.000000 14 H 2.898466 3.388797 2.311001 0.000000 15 H 3.851631 2.330865 3.389193 2.469504 0.000000 16 H 2.465213 1.767898 2.555797 4.223656 3.811933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962935 4.6135140 2.7083476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164156336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586696709973E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 0.000626815 0.000151804 0.001532972 2 6 0.000617067 -0.000141992 0.001529963 3 6 -0.000435336 -0.003134257 -0.003415939 4 6 -0.000135628 0.000299758 0.001841672 5 6 -0.000125932 -0.000312260 0.001845598 6 6 -0.000442197 0.003138137 -0.003415689 7 1 0.000261038 -0.000239477 0.000835748 8 1 0.000258565 0.000240306 0.000834928 9 1 -0.000154402 -0.000055254 -0.000939613 10 1 -0.000302728 0.000148349 0.000177907 11 1 -0.000301430 -0.000150755 0.000178195 12 1 0.000067023 0.000933284 -0.000337083 13 1 0.000076492 -0.000070635 0.000304689 14 1 0.000075398 0.000069859 0.000304205 15 1 0.000070281 -0.000931468 -0.000337031 16 1 -0.000155028 0.000054602 -0.000940523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415939 RMS 0.001135223 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029669651 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16571 # 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 1.237715 0.672558 -0.295330 2 6 0 1.240788 -0.666886 -0.295416 3 6 0 0.098172 -1.361627 0.393465 4 6 0 -1.232110 -0.774175 -0.122897 5 6 0 -1.235614 0.768615 -0.122857 6 6 0 0.091958 1.361979 0.393687 7 1 0 1.989296 1.288090 -0.770813 8 1 0 1.995194 -1.278904 -0.770958 9 1 0 0.124185 -2.454236 0.240411 10 1 0 -1.406352 -1.140737 -1.152591 11 1 0 -1.411397 1.134453 -1.152547 12 1 0 0.170677 1.204024 1.490409 13 1 0 -2.074174 1.148655 0.486257 14 1 0 -2.068876 -1.158037 0.486289 15 1 0 0.176211 -1.203579 1.490221 16 1 0 0.113041 2.454731 0.240895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339447 0.000000 3 C 2.431235 1.504259 0.000000 4 C 2.867543 2.481229 1.543171 0.000000 5 C 2.481196 2.867579 2.565834 1.542794 0.000000 6 C 1.504262 2.431248 2.723613 2.565768 1.543161 7 H 1.081590 2.146671 3.457295 3.879456 3.330127 8 H 2.146672 1.081589 2.227425 3.330199 3.879497 9 H 3.362114 2.174520 1.103584 2.189551 3.516787 10 H 3.318739 2.822523 2.168564 1.106797 2.176035 11 H 2.822404 3.318672 3.301418 2.176048 1.106797 12 H 2.147065 2.799038 2.791255 2.912703 2.184002 13 H 3.436009 3.859557 3.321026 2.185730 1.103917 14 H 3.859476 3.436011 2.178568 1.103918 2.185720 15 H 2.799084 2.147060 1.110830 2.184011 2.912872 16 H 2.174527 3.362133 3.819435 3.516761 2.189560 6 7 8 9 10 6 C 0.000000 7 H 2.227422 0.000000 8 H 3.457307 2.567001 0.000000 9 H 3.819428 4.301885 2.430010 0.000000 10 H 3.301438 4.192300 3.425675 2.451179 0.000000 11 H 2.168567 3.425498 4.192227 4.144519 2.275195 12 H 1.110832 2.903027 3.821986 3.866203 3.869157 13 H 2.178579 4.255756 4.902387 4.227772 2.893636 14 H 3.320883 4.902306 4.255813 2.559317 1.767814 15 H 2.791339 3.822037 2.902982 1.768863 3.081057 16 H 1.103584 2.430007 4.301904 4.908980 4.144605 11 12 13 14 15 11 H 0.000000 12 H 3.081074 0.000000 13 H 1.767811 2.459826 0.000000 14 H 2.893712 3.406345 2.306699 0.000000 15 H 3.869253 2.407609 3.406638 2.459750 0.000000 16 H 2.451270 1.768864 2.559287 4.227656 3.866270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809335 4.6164939 2.6886866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093205501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138952597041E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000773692 0.000066783 0.001578828 2 6 0.000768816 -0.000060210 0.001576235 3 6 -0.000188640 -0.002405738 -0.002749322 4 6 -0.000517745 -0.000006008 0.001320843 5 6 -0.000514119 -0.000001890 0.001322926 6 6 -0.000196286 0.002407793 -0.002749437 7 1 0.000217934 -0.000129044 0.000457289 8 1 0.000216743 0.000129778 0.000456491 9 1 -0.000065659 0.000061605 -0.000736211 10 1 -0.000315830 0.000063830 0.000180587 11 1 -0.000315320 -0.000065670 0.000180768 12 1 0.000012216 0.000741980 -0.000326892 13 1 0.000087592 -0.000042660 0.000275835 14 1 0.000086967 0.000042537 0.000275529 15 1 0.000015253 -0.000740918 -0.000326597 16 1 -0.000065615 -0.000062167 -0.000736874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749437 RMS 0.000917235 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025177536 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42634 # 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 1.241546 0.672419 -0.287879 2 6 0 1.244600 -0.666721 -0.287977 3 6 0 0.097203 -1.371890 0.380421 4 6 0 -1.234870 -0.773996 -0.116869 5 6 0 -1.238363 0.768404 -0.116822 6 6 0 0.090953 1.372248 0.380641 7 1 0 2.005559 1.284238 -0.749263 8 1 0 2.011403 -1.274980 -0.749440 9 1 0 0.120942 -2.460741 0.198829 10 1 0 -1.425009 -1.138214 -1.144820 11 1 0 -1.430038 1.131829 -1.144768 12 1 0 0.171629 1.242581 1.480949 13 1 0 -2.070472 1.146609 0.502880 14 1 0 -2.065197 -1.155996 0.502896 15 1 0 0.177324 -1.242092 1.480753 16 1 0 0.109760 2.461234 0.199281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339144 0.000000 3 C 2.436256 1.503509 0.000000 4 C 2.872977 2.487681 1.542464 0.000000 5 C 2.487654 2.872975 2.571351 1.542404 0.000000 6 C 1.503510 2.436257 2.744146 2.571320 1.542459 7 H 1.082088 2.144314 3.460206 3.890582 3.345011 8 H 2.144314 1.082087 2.224891 3.345059 3.890579 9 H 3.362935 2.172118 1.104145 2.187008 3.517773 10 H 3.335154 2.843115 2.167509 1.107018 2.174123 11 H 2.843005 3.335051 3.305643 2.174129 1.107019 12 H 2.144425 2.815280 2.837633 2.932208 2.183070 13 H 3.437967 3.860483 3.325154 2.184272 1.104299 14 H 3.860437 3.437969 2.176600 1.104299 2.184267 15 H 2.815312 2.144420 1.110855 2.183072 2.932322 16 H 2.172124 3.362943 3.837422 3.517768 2.187014 6 7 8 9 10 6 C 0.000000 7 H 2.224892 0.000000 8 H 3.460206 2.559224 0.000000 9 H 3.837416 4.298317 2.424683 0.000000 10 H 3.305691 4.218239 3.461786 2.438122 0.000000 11 H 2.167508 3.461644 4.218119 4.137313 2.270048 12 H 1.110855 2.887712 3.833734 3.919310 3.887428 13 H 2.176606 4.266244 4.908574 4.231751 2.889975 14 H 3.325049 4.908533 4.266283 2.563986 1.767802 15 H 2.837689 3.833765 2.887679 1.769637 3.077645 16 H 1.104144 2.424688 4.298327 4.921988 4.137408 11 12 13 14 15 11 H 0.000000 12 H 3.077661 0.000000 13 H 1.767801 2.448029 0.000000 14 H 2.890046 3.422448 2.302611 0.000000 15 H 3.887477 2.484679 3.422676 2.447962 0.000000 16 H 2.438189 1.769638 2.563947 4.231663 3.919357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664516 4.6144382 2.6679231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856145242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716236747422E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000645866 0.000062045 0.001280511 2 6 0.000643970 -0.000058147 0.001278830 3 6 -0.000132725 -0.001725115 -0.002147709 4 6 -0.000455552 -0.000029442 0.001007946 5 6 -0.000454497 0.000025223 0.001008962 6 6 -0.000139396 0.001726017 -0.002147783 7 1 0.000156463 -0.000088020 0.000344859 8 1 0.000155863 0.000088525 0.000344371 9 1 -0.000045431 0.000123940 -0.000554935 10 1 -0.000255941 0.000045686 0.000171249 11 1 -0.000255723 -0.000046997 0.000171371 12 1 -0.000001338 0.000566547 -0.000315058 13 1 0.000091289 -0.000038091 0.000213816 14 1 0.000090927 0.000038237 0.000213653 15 1 0.000001171 -0.000565979 -0.000314781 16 1 -0.000044944 -0.000124429 -0.000555302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147783 RMS 0.000705324 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033022457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68761 # 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 1.245621 0.672268 -0.280248 2 6 0 1.248666 -0.666550 -0.280354 3 6 0 0.096240 -1.381486 0.367118 4 6 0 -1.237818 -0.773809 -0.110812 5 6 0 -1.241307 0.768195 -0.110761 6 6 0 0.089951 1.381846 0.367336 7 1 0 2.021481 1.280718 -0.727353 8 1 0 2.027289 -1.271392 -0.727552 9 1 0 0.117850 -2.465810 0.157206 10 1 0 -1.444415 -1.136030 -1.136472 11 1 0 -1.449436 1.129550 -1.136416 12 1 0 0.172316 1.280668 1.470573 13 1 0 -2.066315 1.144567 0.520109 14 1 0 -2.061055 -1.153949 0.520112 15 1 0 0.178179 -1.280150 1.470371 16 1 0 0.106641 2.466298 0.157635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338821 0.000000 3 C 2.440914 1.502810 0.000000 4 C 2.878770 2.494564 1.541881 0.000000 5 C 2.494541 2.878752 2.576533 1.542008 0.000000 6 C 1.502811 2.440911 2.763339 2.576518 1.541879 7 H 1.082624 2.142173 3.462911 3.901825 3.359859 8 H 2.142172 1.082624 2.222470 3.359893 3.901803 9 H 3.363148 2.169687 1.104667 2.184613 3.518224 10 H 3.352514 2.864617 2.166714 1.107188 2.172420 11 H 2.864518 3.352398 3.309838 2.172423 1.107188 12 H 2.141847 2.831242 2.882787 2.951294 2.182103 13 H 3.439848 3.861344 3.328812 2.182804 1.104667 14 H 3.861314 3.439848 2.174650 1.104668 2.182802 15 H 2.831260 2.141841 1.110923 2.182102 2.951378 16 H 2.169692 3.363152 3.853496 3.518228 2.184617 6 7 8 9 10 6 C 0.000000 7 H 2.222472 0.000000 8 H 3.462908 2.552117 0.000000 9 H 3.853491 4.294500 2.419791 0.000000 10 H 3.309897 4.245054 3.498323 2.425405 0.000000 11 H 2.166712 3.498207 4.244916 4.129947 2.265585 12 H 1.110923 2.872332 3.845216 3.970390 3.905244 13 H 2.174655 4.276070 4.914378 4.235221 2.886545 14 H 3.328727 4.914354 4.276098 2.569106 1.767722 15 H 2.882827 3.845231 2.872307 1.770263 3.073957 16 H 1.104667 2.419797 4.294505 4.932121 4.130042 11 12 13 14 15 11 H 0.000000 12 H 3.073973 0.000000 13 H 1.767722 2.435851 0.000000 14 H 2.886613 3.437831 2.298522 0.000000 15 H 3.905269 2.560825 3.438023 2.435793 0.000000 16 H 2.425457 1.770264 2.569065 4.235148 3.970424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536984 4.6108787 2.6477527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650407481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115166481038E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 0.000468504 0.000069364 0.000958684 2 6 0.000468117 -0.000067060 0.000957926 3 6 -0.000088767 -0.001208381 -0.001581725 4 6 -0.000330375 -0.000040093 0.000743473 5 6 -0.000330337 0.000037926 0.000743970 6 6 -0.000093918 0.001208702 -0.001581716 7 1 0.000090880 -0.000069743 0.000268543 8 1 0.000090549 0.000070008 0.000268318 9 1 -0.000031794 0.000160604 -0.000394763 10 1 -0.000185225 0.000035940 0.000150386 11 1 -0.000185110 -0.000036828 0.000150478 12 1 -0.000006399 0.000418024 -0.000293949 13 1 0.000084838 -0.000030968 0.000149575 14 1 0.000084613 0.000031221 0.000149496 15 1 -0.000004498 -0.000417768 -0.000293760 16 1 -0.000031077 -0.000160950 -0.000394934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581725 RMS 0.000516177 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045046488 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94892 # 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 1.249657 0.672112 -0.272526 2 6 0 1.252698 -0.666376 -0.272636 3 6 0 0.095283 -1.390659 0.353672 4 6 0 -1.240722 -0.773620 -0.104715 5 6 0 -1.244210 0.767988 -0.104660 6 6 0 0.088954 1.391020 0.353890 7 1 0 2.036945 1.277412 -0.704965 8 1 0 2.042729 -1.268021 -0.705174 9 1 0 0.114851 -2.469682 0.115474 10 1 0 -1.463903 -1.133964 -1.127728 11 1 0 -1.468921 1.127395 -1.127668 12 1 0 0.172906 1.318716 1.459375 13 1 0 -2.061772 1.142579 0.537477 14 1 0 -2.056523 -1.151949 0.537470 15 1 0 0.178940 -1.318180 1.459168 16 1 0 0.103624 2.470163 0.115891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338491 0.000000 3 C 2.445348 1.502151 0.000000 4 C 2.884491 2.501368 1.541352 0.000000 5 C 2.501349 2.884470 2.581486 1.541612 0.000000 6 C 1.502152 2.445345 2.781686 2.581476 1.541351 7 H 1.083150 2.140155 3.465454 3.912816 3.374293 8 H 2.140154 1.083150 2.220077 3.374320 3.912789 9 H 3.362915 2.167311 1.105174 2.182359 3.518240 10 H 3.369969 2.886129 2.165987 1.107346 2.170796 11 H 2.886039 3.369853 3.313865 2.170798 1.107346 12 H 2.139386 2.847175 2.927340 2.970285 2.181220 13 H 3.441367 3.861905 3.332261 2.181364 1.105018 14 H 3.861880 3.441366 2.172793 1.105018 2.181363 15 H 2.847185 2.139381 1.111023 2.181219 2.970355 16 H 2.167314 3.362916 3.868147 3.518247 2.182361 6 7 8 9 10 6 C 0.000000 7 H 2.220079 0.000000 8 H 3.465451 2.545440 0.000000 9 H 3.868142 4.290487 2.415401 0.000000 10 H 3.313925 4.271931 3.534542 2.412915 0.000000 11 H 2.165985 3.534442 4.271792 4.122220 2.261364 12 H 1.111023 2.856697 3.856516 4.020124 3.922739 13 H 2.172797 4.285011 4.919562 4.238419 2.883227 14 H 3.332186 4.919545 4.285032 2.574755 1.767600 15 H 2.927370 3.856521 2.856676 1.770756 3.070000 16 H 1.105174 2.415406 4.290489 4.939858 4.122313 11 12 13 14 15 11 H 0.000000 12 H 3.070015 0.000000 13 H 1.767600 2.423779 0.000000 14 H 2.883292 3.453179 2.294534 0.000000 15 H 3.922755 2.636903 3.453351 2.423727 0.000000 16 H 2.412958 1.770756 2.574715 4.238356 4.020150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416684 4.6071084 2.6283736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489504348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146078510724E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 0.000290051 0.000077978 0.000665943 2 6 0.000290278 -0.000076692 0.000665759 3 6 -0.000048036 -0.000807627 -0.001061600 4 6 -0.000199564 -0.000051018 0.000507093 5 6 -0.000199836 0.000049957 0.000507345 6 6 -0.000051625 0.000807732 -0.001061549 7 1 0.000031753 -0.000056894 0.000196969 8 1 0.000031524 0.000056954 0.000196905 9 1 -0.000020188 0.000186835 -0.000252924 10 1 -0.000117993 0.000028461 0.000126536 11 1 -0.000117906 -0.000029012 0.000126604 12 1 -0.000010147 0.000290356 -0.000272709 13 1 0.000075005 -0.000024204 0.000090635 14 1 0.000074850 0.000024481 0.000090600 15 1 -0.000008829 -0.000290272 -0.000272610 16 1 -0.000019337 -0.000187035 -0.000252995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061600 RMS 0.000351263 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066056288 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21025 # 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 1.253504 0.671955 -0.264718 2 6 0 1.256544 -0.666204 -0.264829 3 6 0 0.094344 -1.399585 0.340150 4 6 0 -1.243454 -0.773441 -0.098588 5 6 0 -1.246942 0.767796 -0.098531 6 6 0 0.087975 1.399944 0.340369 7 1 0 2.051745 1.274234 -0.682328 8 1 0 2.057513 -1.264780 -0.682538 9 1 0 0.111962 -2.472484 0.073536 10 1 0 -1.483178 -1.131948 -1.118672 11 1 0 -1.488193 1.125292 -1.118609 12 1 0 0.173416 1.357060 1.447382 13 1 0 -2.056849 1.140636 0.554793 14 1 0 -2.051609 -1.149991 0.554779 15 1 0 0.179623 -1.356514 1.447170 16 1 0 0.100723 2.472960 0.073948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338162 0.000000 3 C 2.449653 1.501518 0.000000 4 C 2.889908 2.507812 1.540861 0.000000 5 C 2.507795 2.889887 2.586316 1.541241 0.000000 6 C 1.501518 2.449649 2.799537 2.586308 1.540860 7 H 1.083663 2.138212 3.467880 3.923272 3.388014 8 H 2.138211 1.083663 2.217678 3.388037 3.923245 9 H 3.362296 2.164996 1.105669 2.180258 3.517902 10 H 3.387142 2.907239 2.165264 1.107504 2.169221 11 H 2.907155 3.387031 3.317742 2.169223 1.107504 12 H 2.137112 2.863289 2.971751 2.989411 2.180481 13 H 3.442340 3.861997 3.335631 2.179957 1.105347 14 H 3.861973 3.442337 2.171055 1.105348 2.179957 15 H 2.863297 2.137107 1.111134 2.180479 2.989476 16 H 2.164998 3.362297 3.881689 3.517911 2.180260 6 7 8 9 10 6 C 0.000000 7 H 2.217680 0.000000 8 H 3.467877 2.539020 0.000000 9 H 3.881685 4.286255 2.411507 0.000000 10 H 3.317800 4.298347 3.569923 2.400597 0.000000 11 H 2.165262 3.569831 4.298213 4.114086 2.257246 12 H 1.111134 2.840888 3.867871 4.068984 3.940063 13 H 2.171058 4.292886 4.923921 4.241461 2.879969 14 H 3.335561 4.923903 4.292903 2.581011 1.767450 15 H 2.971779 3.867872 2.840870 1.771112 3.065759 16 H 1.105669 2.411512 4.286257 4.945456 4.114175 11 12 13 14 15 11 H 0.000000 12 H 3.065775 0.000000 13 H 1.767450 2.411978 0.000000 14 H 2.880032 3.468830 2.290634 0.000000 15 H 3.940075 2.713580 3.468991 2.411930 0.000000 16 H 2.400636 1.771112 2.580971 4.241403 4.069008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296440 4.6038736 2.6098444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375123536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165872849871E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 0.000134691 0.000085926 0.000405496 2 6 0.000135084 -0.000085371 0.000405489 3 6 -0.000012616 -0.000482155 -0.000596752 4 6 -0.000086368 -0.000060796 0.000298101 5 6 -0.000086696 0.000060384 0.000298210 6 6 -0.000014801 0.000482226 -0.000596701 7 1 -0.000016703 -0.000045950 0.000130899 8 1 -0.000016899 0.000045840 0.000130900 9 1 -0.000010385 0.000206385 -0.000126745 10 1 -0.000058693 0.000022150 0.000102789 11 1 -0.000058613 -0.000022430 0.000102835 12 1 -0.000013362 0.000177101 -0.000252952 13 1 0.000063742 -0.000018310 0.000039071 14 1 0.000063629 0.000018569 0.000039064 15 1 -0.000012564 -0.000177097 -0.000252920 16 1 -0.000009447 -0.000206473 -0.000126785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596752 RMS 0.000211447 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109249567 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47158 # 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 1.257114 0.671800 -0.256822 2 6 0 1.260153 -0.666034 -0.256932 3 6 0 0.093429 -1.408317 0.326574 4 6 0 -1.245972 -0.773280 -0.092437 5 6 0 -1.249460 0.767622 -0.092378 6 6 0 0.087021 1.408674 0.326793 7 1 0 2.065827 1.271152 -0.659540 8 1 0 2.071581 -1.261639 -0.659749 9 1 0 0.109191 -2.474236 0.031385 10 1 0 -1.502148 -1.129965 -1.109330 11 1 0 -1.507159 1.123224 -1.109267 12 1 0 0.173840 1.395771 1.434567 13 1 0 -2.051548 1.138732 0.572007 14 1 0 -2.046315 -1.148068 0.571989 15 1 0 0.180222 -1.395220 1.434348 16 1 0 0.097945 2.474707 0.031796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 C 2.453854 1.500902 0.000000 4 C 2.894947 2.513806 1.540401 0.000000 5 C 2.513790 2.894927 2.591058 1.540906 0.000000 6 C 1.500902 2.453851 2.816998 2.591051 1.540400 7 H 1.084169 2.136327 3.470206 3.933106 3.400933 8 H 2.136327 1.084169 2.215273 3.400955 3.933081 9 H 3.361300 2.162738 1.106151 2.178314 3.517229 10 H 3.403918 2.927819 2.164525 1.107666 2.167690 11 H 2.927738 3.403811 3.321478 2.167692 1.107666 12 H 2.135044 2.879633 3.016127 3.008719 2.179890 13 H 3.442707 3.861565 3.338955 2.178584 1.105656 14 H 3.861540 3.442702 2.169438 1.105656 2.178584 15 H 2.879640 2.135039 1.111247 2.179888 3.008782 16 H 2.162740 3.361301 3.894199 3.517238 2.178316 6 7 8 9 10 6 C 0.000000 7 H 2.215275 0.000000 8 H 3.470204 2.532798 0.000000 9 H 3.894194 4.281792 2.408118 0.000000 10 H 3.321535 4.324133 3.604304 2.388454 0.000000 11 H 2.164523 3.604215 4.324005 4.105532 2.253194 12 H 1.111246 2.824966 3.879356 4.117045 3.957233 13 H 2.169441 4.299654 4.927393 4.244362 2.876755 14 H 3.338887 4.927373 4.299668 2.587892 1.767280 15 H 3.016154 3.879358 2.824947 1.771335 3.061214 16 H 1.106151 2.408122 4.281793 4.948956 4.105621 11 12 13 14 15 11 H 0.000000 12 H 3.061231 0.000000 13 H 1.767281 2.400507 0.000000 14 H 2.876817 3.484860 2.286806 0.000000 15 H 3.957245 2.790998 3.485017 2.400461 0.000000 16 H 2.388491 1.771335 2.587852 4.244308 4.117069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174164 4.6014099 2.5921718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307925073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175970125147E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 0.000010865 0.000093022 0.000175421 2 6 0.000011291 -0.000093003 0.000175403 3 6 0.000016973 -0.000211133 -0.000189857 4 6 0.000001715 -0.000068617 0.000115605 5 6 0.000001392 0.000068621 0.000115605 6 6 0.000016001 0.000211234 -0.000189817 7 1 -0.000055077 -0.000036558 0.000072172 8 1 -0.000055245 0.000036301 0.000072182 9 1 -0.000002290 0.000219733 -0.000014985 10 1 -0.000008351 0.000016699 0.000080550 11 1 -0.000008278 -0.000016752 0.000080565 12 1 -0.000016047 0.000075145 -0.000233846 13 1 0.000052066 -0.000013297 -0.000005066 14 1 0.000051991 0.000013528 -0.000005058 15 1 -0.000015712 -0.000075175 -0.000233851 16 1 -0.000001295 -0.000219748 -0.000015023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233851 RMS 0.000105467 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228260944 at pt 71 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73293 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 1.230283 0.714160 -0.278530 2 6 0 1.233677 -0.708635 -0.278590 3 6 0 0.373679 -1.414454 0.518402 4 6 0 -1.497709 -0.686762 -0.256224 5 6 0 -1.500815 0.680377 -0.256229 6 6 0 0.366916 1.415774 0.518590 7 1 0 1.811599 1.224387 -1.046526 8 1 0 1.817485 -1.216001 -1.046601 9 1 0 0.250427 -2.483471 0.408359 10 1 0 -1.306656 -1.248543 -1.163011 11 1 0 -1.312409 1.243022 -1.163048 12 1 0 0.021869 1.036181 1.475699 13 1 0 -2.003254 1.245313 0.519404 14 1 0 -1.997359 -1.253986 0.519512 15 1 0 0.026530 -1.036597 1.475412 16 1 0 0.238593 2.484222 0.408735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422799 0.000000 3 C 2.428965 1.368567 0.000000 4 C 3.066760 2.731565 2.152132 0.000000 5 C 2.731397 3.067132 2.915835 1.367142 0.000000 6 C 1.368599 2.428967 2.830236 2.915102 2.151644 7 H 1.089990 2.158771 3.388230 3.902383 3.448565 8 H 2.158764 1.089997 2.138503 3.448956 3.902825 9 H 3.414202 2.142130 1.081710 2.593417 3.676745 10 H 3.327247 2.743537 2.382898 1.083680 2.140253 11 H 2.743602 3.327730 3.568241 2.140265 1.083691 12 H 2.154363 2.755067 2.654393 2.877013 2.333396 13 H 3.372623 3.864250 3.567096 2.142449 1.083146 14 H 3.863695 3.372531 2.376461 1.083124 2.142449 15 H 2.755083 2.154364 1.085890 2.333291 2.877388 16 H 2.142172 3.414226 3.902557 3.675874 2.592600 6 7 8 9 10 6 C 0.000000 7 H 2.138534 0.000000 8 H 3.388246 2.440395 0.000000 9 H 3.902541 4.278102 2.485771 0.000000 10 H 3.567522 3.981516 3.126478 2.533527 0.000000 11 H 2.382831 3.126237 3.982033 4.335726 2.491572 12 H 1.085912 3.098415 3.828650 3.685024 3.734667 13 H 2.376292 4.123795 4.807128 4.358352 3.087894 14 H 3.566148 4.806555 4.123977 2.564474 1.818786 15 H 2.654335 3.828667 3.098428 1.811677 2.963711 16 H 1.081719 2.485823 4.278148 4.967707 4.334941 11 12 13 14 15 11 H 0.000000 12 H 2.964130 0.000000 13 H 1.818768 2.249302 0.000000 14 H 3.087914 3.199443 2.499306 0.000000 15 H 3.735089 2.072784 3.200170 2.248806 0.000000 16 H 2.533118 1.811685 2.563791 4.357287 3.684961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833882 3.8275259 2.4374030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257682365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000878 0.000001 -0.002920 Rot= 0.999999 -0.000003 0.001451 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879153256 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.57D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.000150338 0.002558091 0.000619419 2 6 -0.000131649 -0.002549981 0.000607917 3 6 0.010080086 -0.003787570 0.003828355 4 6 -0.010458893 0.002365379 -0.004166383 5 6 -0.010438783 -0.002421547 -0.004155659 6 6 0.010074996 0.003840017 0.003829073 7 1 -0.000233099 -0.000164002 -0.000293240 8 1 -0.000233517 0.000163204 -0.000293558 9 1 0.000418503 -0.000210577 0.000280470 10 1 0.000366896 -0.000024889 0.000291807 11 1 0.000367522 0.000022766 0.000291380 12 1 -0.000500687 -0.000065947 -0.000625155 13 1 0.000456898 0.000019240 0.000059626 14 1 0.000450991 -0.000020468 0.000059952 15 1 -0.000495815 0.000062691 -0.000615481 16 1 0.000426887 0.000213593 0.000281477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458893 RMS 0.003363039 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 = 0.000024250 at pt 19 Maximum DWI gradient std dev = 0.034902742 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 1.229709 0.718801 -0.277152 2 6 0 1.233123 -0.713270 -0.277225 3 6 0 0.390835 -1.420485 0.524135 4 6 0 -1.515048 -0.681790 -0.263102 5 6 0 -1.518114 0.675300 -0.263098 6 6 0 0.384068 1.421903 0.524324 7 1 0 1.807828 1.221796 -1.052534 8 1 0 1.813685 -1.213418 -1.052629 9 1 0 0.259774 -2.488198 0.414065 10 1 0 -1.299911 -1.250640 -1.159813 11 1 0 -1.305648 1.245107 -1.159849 12 1 0 0.011591 1.034156 1.467409 13 1 0 -1.996685 1.247381 0.522025 14 1 0 -1.990853 -1.256048 0.522097 15 1 0 0.016345 -1.034633 1.467186 16 1 0 0.248050 2.489025 0.414470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432075 0.000000 3 C 2.433580 1.360801 0.000000 4 C 3.081483 2.748387 2.190389 0.000000 5 C 2.748202 3.081822 2.942132 1.357094 0.000000 6 C 1.360817 2.433585 2.842396 2.941463 2.189919 7 H 1.090158 2.162376 3.387536 3.910032 3.461756 8 H 2.162375 1.090162 2.133907 3.462144 3.910434 9 H 3.421022 2.139079 1.081343 2.621385 3.691498 10 H 3.325172 2.735688 2.392311 1.083497 2.135640 11 H 2.735724 3.325601 3.580397 2.135635 1.083505 12 H 2.150989 2.754884 2.656850 2.875720 2.337398 13 H 3.365664 3.861944 3.580191 2.137780 1.082924 14 H 3.861456 3.365641 2.387359 1.082913 2.137784 15 H 2.754904 2.150998 1.085574 2.337426 2.876164 16 H 2.139085 3.421038 3.913653 3.690757 2.620692 6 7 8 9 10 6 C 0.000000 7 H 2.133921 0.000000 8 H 3.387551 2.435222 0.000000 9 H 3.913629 4.279187 2.488150 0.000000 10 H 3.579748 3.972719 3.115663 2.537964 0.000000 11 H 2.392246 3.115413 3.973170 4.343423 2.495754 12 H 1.085586 3.100289 3.827496 3.684848 3.720569 13 H 2.387143 4.117550 4.801457 4.365526 3.090985 14 H 3.579340 4.800953 4.117777 2.568110 1.818310 15 H 2.656836 3.827516 3.100301 1.811401 2.946238 16 H 1.081350 2.488148 4.279215 4.977236 4.342770 11 12 13 14 15 11 H 0.000000 12 H 2.946542 0.000000 13 H 1.818306 2.229886 0.000000 14 H 3.090991 3.185660 2.503436 0.000000 15 H 3.721048 2.068794 3.186410 2.229588 0.000000 16 H 2.537674 1.811419 2.567505 4.364612 3.684842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606295 3.7813522 2.4150067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313926048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545683830 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 -0.000044037 0.003473926 0.000855200 2 6 -0.000032043 -0.003472708 0.000851072 3 6 0.015326212 -0.005846148 0.005785954 4 6 -0.016026890 0.003340322 -0.006362113 5 6 -0.016012803 -0.003423087 -0.006363449 6 6 0.015314645 0.005923861 0.005793483 7 1 -0.000276004 -0.000219361 -0.000430116 8 1 -0.000278014 0.000218248 -0.000430768 9 1 0.000833785 -0.000400519 0.000505823 10 1 0.000379923 -0.000084142 0.000286403 11 1 0.000380373 0.000085230 0.000286526 12 1 -0.000633483 -0.000052094 -0.000722820 13 1 0.000434274 0.000088823 0.000079952 14 1 0.000432493 -0.000087494 0.000079254 15 1 -0.000632199 0.000049932 -0.000720802 16 1 0.000833768 0.000405211 0.000506401 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026890 RMS 0.005111286 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 = 0.000017206 at pt 45 Maximum DWI gradient std dev = 0.020807497 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.229682 0.722585 -0.276184 2 6 0 1.233110 -0.717052 -0.276261 3 6 0 0.407804 -1.426926 0.530366 4 6 0 -1.532776 -0.678005 -0.270120 5 6 0 -1.535828 0.671425 -0.270119 6 6 0 0.401024 1.428429 0.530563 7 1 0 1.804824 1.219216 -1.058128 8 1 0 1.810657 -1.210852 -1.058230 9 1 0 0.272068 -2.493795 0.421151 10 1 0 -1.295891 -1.252422 -1.157554 11 1 0 -1.301628 1.246900 -1.157589 12 1 0 0.003741 1.033498 1.460142 13 1 0 -1.992857 1.249194 0.523383 14 1 0 -1.987036 -1.257847 0.523446 15 1 0 0.008508 -1.034007 1.459927 16 1 0 0.260331 2.494684 0.421559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439641 0.000000 3 C 2.438525 1.354879 0.000000 4 C 3.097234 2.766168 2.228791 0.000000 5 C 2.765990 3.097567 2.970111 1.349433 0.000000 6 C 1.354891 2.438528 2.855363 2.969467 2.228349 7 H 1.090352 2.165020 3.387779 3.919180 3.475771 8 H 2.165018 1.090355 2.130334 3.476145 3.919572 9 H 3.427594 2.137007 1.081001 2.651869 3.710116 10 H 3.325054 2.731143 2.404601 1.083332 2.132205 11 H 2.731174 3.325469 3.594537 2.132202 1.083339 12 H 2.148122 2.755153 2.661097 2.878182 2.344179 13 H 3.361753 3.861659 3.595113 2.134342 1.082745 14 H 3.861191 3.361745 2.400812 1.082736 2.134344 15 H 2.755170 2.148129 1.085314 2.344217 2.878633 16 H 2.137012 3.427608 3.925889 3.709394 2.651202 6 7 8 9 10 6 C 0.000000 7 H 2.130343 0.000000 8 H 3.387791 2.430075 0.000000 9 H 3.925868 4.280661 2.490335 0.000000 10 H 3.593914 3.966524 3.108414 2.547903 0.000000 11 H 2.404544 3.108167 3.966955 4.354507 2.499328 12 H 1.085322 3.101625 3.826781 3.686909 3.710365 13 H 2.400592 4.113934 4.797920 4.376105 3.093443 14 H 3.594296 4.797439 4.114168 2.577127 1.817546 15 H 2.661086 3.826796 3.101633 1.810939 2.932638 16 H 1.081007 2.490331 4.280686 4.988492 4.353874 11 12 13 14 15 11 H 0.000000 12 H 2.932924 0.000000 13 H 1.817545 2.215953 0.000000 14 H 3.093448 3.176611 2.507047 0.000000 15 H 3.710846 2.067510 3.177354 2.215693 0.000000 16 H 2.547624 1.810955 2.576523 4.375217 3.686907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352665 3.7317200 2.3908232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978302998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000377 0.000001 -0.000093 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106582543615 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 0.000413955 0.003234079 0.000645861 2 6 0.000424336 -0.003231028 0.000641776 3 6 0.017293835 -0.006958920 0.006923458 4 6 -0.018585163 0.002798810 -0.007352984 5 6 -0.018577189 -0.002891513 -0.007356439 6 6 0.017279162 0.007044847 0.006931850 7 1 -0.000228913 -0.000234908 -0.000448041 8 1 -0.000230857 0.000233894 -0.000448535 9 1 0.001227280 -0.000536056 0.000697957 10 1 0.000179495 -0.000094381 0.000200010 11 1 0.000179620 0.000094603 0.000200108 12 1 -0.000505318 0.000055031 -0.000664291 13 1 0.000204657 0.000099336 -0.000002241 14 1 0.000203611 -0.000098807 -0.000002785 15 1 -0.000504212 -0.000056989 -0.000663805 16 1 0.001225700 0.000542002 0.000698100 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585163 RMS 0.005837218 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 = 0.000010756 at pt 45 Maximum DWI gradient std dev = 0.011163180 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230143 0.725582 -0.275567 2 6 0 1.233579 -0.720046 -0.275647 3 6 0 0.424510 -1.433626 0.536962 4 6 0 -1.550773 -0.675313 -0.277222 5 6 0 -1.553818 0.668645 -0.277225 6 6 0 0.417715 1.435212 0.537166 7 1 0 1.802726 1.216722 -1.063134 8 1 0 1.808538 -1.208367 -1.063240 9 1 0 0.287583 -2.500210 0.429641 10 1 0 -1.294921 -1.253922 -1.156403 11 1 0 -1.300659 1.248399 -1.156437 12 1 0 -0.001400 1.034368 1.454223 13 1 0 -1.992196 1.250724 0.523346 14 1 0 -1.986383 -1.259377 0.523403 15 1 0 0.003377 -1.034897 1.454009 16 1 0 0.275824 2.501172 0.430049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445632 0.000000 3 C 2.443650 1.350602 0.000000 4 C 3.113840 2.784712 2.267086 0.000000 5 C 2.784544 3.114169 2.999371 1.343961 0.000000 6 C 1.350611 2.443653 2.868846 2.998748 2.266672 7 H 1.090565 2.166826 3.388825 3.929811 3.490621 8 H 2.166825 1.090568 2.127657 3.490981 3.930196 9 H 3.433870 2.135725 1.080679 2.685043 3.732567 10 H 3.327199 2.730214 2.419962 1.083147 2.129846 11 H 2.730243 3.327601 3.610688 2.129846 1.083153 12 H 2.145745 2.756011 2.667164 2.884695 2.354074 13 H 3.361176 3.863671 3.611978 2.131990 1.082545 14 H 3.863218 3.361178 2.417219 1.082538 2.131991 15 H 2.756025 2.145750 1.085041 2.354113 2.885149 16 H 2.135729 3.433882 3.939058 3.731856 2.684396 6 7 8 9 10 6 C 0.000000 7 H 2.127664 0.000000 8 H 3.388835 2.425097 0.000000 9 H 3.939041 4.282478 2.492159 0.000000 10 H 3.610089 3.963357 3.105192 2.563803 0.000000 11 H 2.419918 3.104949 3.963773 4.369236 2.502328 12 H 1.085047 3.102452 3.826665 3.691411 3.704704 13 H 2.417002 4.113333 4.796871 4.390407 3.095319 14 H 3.611189 4.796406 4.113571 2.592176 1.816562 15 H 2.667155 3.826677 3.102458 1.810317 2.923662 16 H 1.080684 2.492155 4.282500 5.001396 4.368616 11 12 13 14 15 11 H 0.000000 12 H 2.923941 0.000000 13 H 1.816563 2.208304 0.000000 14 H 3.095323 3.172987 2.510107 0.000000 15 H 3.705183 2.069270 3.173721 2.208068 0.000000 16 H 2.563528 1.810332 2.591571 4.389536 3.691410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079154 3.6792140 2.3651693 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275682889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400094900 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 0.000803218 0.002657247 0.000423622 2 6 0.000810576 -0.002652816 0.000419992 3 6 0.017526615 -0.007243431 0.007293249 4 6 -0.019260837 0.002041872 -0.007592053 5 6 -0.019257671 -0.002136282 -0.007596066 6 6 0.017510214 0.007329453 0.007302221 7 1 -0.000154360 -0.000228041 -0.000407827 8 1 -0.000156159 0.000227308 -0.000408197 9 1 0.001539812 -0.000612076 0.000828374 10 1 -0.000077195 -0.000087753 0.000088374 11 1 -0.000077233 0.000086873 0.000088387 12 1 -0.000294423 0.000180301 -0.000528621 13 1 -0.000078019 0.000093162 -0.000105529 14 1 -0.000078666 -0.000093838 -0.000105836 15 1 -0.000293337 -0.000181301 -0.000528492 16 1 0.001537464 0.000619322 0.000828402 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260837 RMS 0.005979828 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659365 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # 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 1.230956 0.727944 -0.275169 2 6 0 1.234399 -0.722404 -0.275253 3 6 0 0.440940 -1.440365 0.543721 4 6 0 -1.568884 -0.673410 -0.284339 5 6 0 -1.571927 0.666654 -0.284345 6 6 0 0.434131 1.442031 0.543934 7 1 0 1.801455 1.214327 -1.067512 8 1 0 1.807248 -1.205978 -1.067622 9 1 0 0.306102 -2.507215 0.439288 10 1 0 -1.296825 -1.255179 -1.156313 11 1 0 -1.302566 1.249641 -1.156347 12 1 0 -0.004027 1.036677 1.449706 13 1 0 -1.994531 1.252012 0.522022 14 1 0 -1.988722 -1.260679 0.522076 15 1 0 0.000763 -1.037215 1.449491 16 1 0 0.294315 2.508263 0.439696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450352 0.000000 3 C 2.448728 1.347502 0.000000 4 C 3.130971 2.803726 2.305059 0.000000 5 C 2.803568 3.131298 3.029332 1.340067 0.000000 6 C 1.347509 2.448729 2.882403 3.028728 2.304674 7 H 1.090800 2.167984 3.390348 3.941586 3.506137 8 H 2.167983 1.090802 2.125597 3.506484 3.941966 9 H 3.439776 2.134913 1.080397 2.720671 3.758202 10 H 3.331497 2.732620 2.438081 1.082963 2.128250 11 H 2.732650 3.331889 3.628523 2.128251 1.082967 12 H 2.143756 2.757453 2.674797 2.894839 2.366889 13 H 3.363618 3.867810 3.630548 2.130409 1.082343 14 H 3.867369 3.363626 2.436394 1.082337 2.130409 15 H 2.757465 2.143760 1.084760 2.366921 2.895291 16 H 2.134916 3.439785 3.952718 3.757497 2.720041 6 7 8 9 10 6 C 0.000000 7 H 2.125602 0.000000 8 H 3.390356 2.420312 0.000000 9 H 3.952706 4.284437 2.493478 0.000000 10 H 3.627946 3.963040 3.105730 2.585133 0.000000 11 H 2.438050 3.105493 3.963443 4.387235 2.504827 12 H 1.084765 3.102854 3.827160 3.698148 3.703413 13 H 2.436182 4.115525 4.798146 4.408123 3.096709 14 H 3.629784 4.797695 4.115765 2.612838 1.815417 15 H 2.674790 3.827171 3.102858 1.809597 2.919154 16 H 1.080401 2.493475 4.284456 5.015492 4.386624 11 12 13 14 15 11 H 0.000000 12 H 2.919430 0.000000 13 H 1.815419 2.206598 0.000000 14 H 3.096712 3.174485 2.512698 0.000000 15 H 3.703887 2.073898 3.175210 2.206374 0.000000 16 H 2.584863 1.809611 2.612233 4.407263 3.698145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797647 3.6249219 2.3386398 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306347138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000422 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100219908548 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 0.001060920 0.002060925 0.000276878 2 6 0.001065549 -0.002055574 0.000273647 3 6 0.016875323 -0.007001269 0.007163900 4 6 -0.018870179 0.001402158 -0.007402471 5 6 -0.018869869 -0.001493645 -0.007406338 6 6 0.016858673 0.007083396 0.007172548 7 1 -0.000081787 -0.000211678 -0.000345626 8 1 -0.000083402 0.000211247 -0.000345907 9 1 0.001752160 -0.000634921 0.000896026 10 1 -0.000308975 -0.000075258 -0.000014339 11 1 -0.000309117 0.000073368 -0.000014394 12 1 -0.000088485 0.000288899 -0.000377987 13 1 -0.000331376 0.000081023 -0.000196885 14 1 -0.000331765 -0.000082789 -0.000197032 15 1 -0.000087245 -0.000288987 -0.000378073 16 1 0.001749578 0.000643105 0.000896054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870179 RMS 0.005805379 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= -0.0001511162 Current lowest Hessian eigenvalue = 0.0000210057 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493035 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # 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 1.232028 0.729807 -0.274891 2 6 0 1.235475 -0.724262 -0.274978 3 6 0 0.457109 -1.446987 0.550508 4 6 0 -1.587017 -0.672056 -0.291426 5 6 0 -1.590059 0.665212 -0.291436 6 6 0 0.450283 1.448732 0.550729 7 1 0 1.800899 1.212025 -1.071285 8 1 0 1.806675 -1.203680 -1.071398 9 1 0 0.327261 -2.514578 0.449805 10 1 0 -1.301263 -1.256232 -1.157172 11 1 0 -1.307007 1.250668 -1.157208 12 1 0 -0.004464 1.040258 1.446518 13 1 0 -1.999538 1.253101 0.519586 14 1 0 -1.993732 -1.261793 0.519638 15 1 0 0.000340 -1.040795 1.446301 16 1 0 0.315444 2.515724 0.450214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454072 0.000000 3 C 2.453612 1.345218 0.000000 4 C 3.148414 2.823023 2.342610 0.000000 5 C 2.822875 3.148738 3.059600 1.337271 0.000000 6 C 1.345223 2.453613 2.895727 3.059012 2.342251 7 H 1.091051 2.168644 3.392098 3.954228 3.522182 8 H 2.168643 1.091053 2.123936 3.522517 3.954605 9 H 3.445260 2.134337 1.080162 2.758400 3.786372 10 H 3.337714 2.737937 2.458542 1.082789 2.127169 11 H 2.737969 3.338097 3.647704 2.127170 1.082793 12 H 2.142088 2.759443 2.683705 2.908082 2.382279 13 H 3.368686 3.873836 3.650554 2.129352 1.082147 14 H 3.873405 3.368698 2.458021 1.082142 2.129352 15 H 2.759454 2.142091 1.084471 2.382303 2.908532 16 H 2.134339 3.445267 3.966511 3.785674 2.757786 6 7 8 9 10 6 C 0.000000 7 H 2.123940 0.000000 8 H 3.392105 2.415712 0.000000 9 H 3.966502 4.286361 2.494229 0.000000 10 H 3.647145 3.965234 3.109566 2.611111 0.000000 11 H 2.458525 3.109334 3.965627 4.407993 2.506906 12 H 1.084474 3.102930 3.828235 3.706796 3.706043 13 H 2.457817 4.120180 4.801485 4.428799 3.097717 14 H 3.649811 4.801045 4.120420 2.638438 1.814176 15 H 2.683699 3.828244 3.102932 1.808844 2.918674 16 H 1.080166 2.494227 4.286378 5.030315 4.407389 11 12 13 14 15 11 H 0.000000 12 H 2.918952 0.000000 13 H 1.814178 2.210164 0.000000 14 H 3.097719 3.180523 2.514900 0.000000 15 H 3.706511 2.081058 3.181238 2.209947 0.000000 16 H 2.610846 1.808857 2.637835 4.427950 3.706792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516817 3.5696685 2.3116724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156020269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971595174556E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-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 0.001208121 0.001553443 0.000206116 2 6 0.001210668 -0.001547586 0.000203239 3 6 0.015798605 -0.006466948 0.006748073 4 6 -0.017909067 0.000942389 -0.006982717 5 6 -0.017910087 -0.001028525 -0.006986125 6 6 0.015782626 0.006543289 0.006755928 7 1 -0.000022634 -0.000192225 -0.000281320 8 1 -0.000024065 0.000192056 -0.000281542 9 1 0.001865199 -0.000616723 0.000909734 10 1 -0.000483814 -0.000061942 -0.000094833 11 1 -0.000484012 0.000059304 -0.000094936 12 1 0.000077023 0.000367102 -0.000242585 13 1 -0.000524726 0.000068034 -0.000262997 14 1 -0.000524953 -0.000070628 -0.000263045 15 1 0.000078425 -0.000366466 -0.000242794 16 1 0.001862690 0.000625427 0.000909806 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910087 RMS 0.005466824 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119242 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56718 # 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 1.233303 0.731279 -0.274661 2 6 0 1.236752 -0.725728 -0.274751 3 6 0 0.473039 -1.453398 0.557237 4 6 0 -1.605131 -0.671076 -0.298457 5 6 0 -1.608173 0.664145 -0.298470 6 6 0 0.466197 1.455219 0.557466 7 1 0 1.800939 1.209805 -1.074518 8 1 0 1.806698 -1.201460 -1.074633 9 1 0 0.350616 -2.522082 0.460908 10 1 0 -1.307828 -1.257115 -1.158842 11 1 0 -1.313574 1.251517 -1.158879 12 1 0 -0.003079 1.044901 1.444517 13 1 0 -2.006842 1.254026 0.516235 14 1 0 -2.001037 -1.262753 0.516287 15 1 0 0.001743 -1.045429 1.444297 16 1 0 0.338768 2.523336 0.461318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457011 0.000000 3 C 2.458225 1.343490 0.000000 4 C 3.166050 2.842507 2.379712 0.000000 5 C 2.842369 3.166372 3.089930 1.335225 0.000000 6 C 1.343494 2.458225 2.908625 3.089358 2.379378 7 H 1.091315 2.168922 3.393905 3.967530 3.538649 8 H 2.168921 1.091316 2.122527 3.538973 3.967903 9 H 3.450297 2.133851 1.079977 2.797821 3.816484 10 H 3.345569 2.745702 2.480915 1.082632 2.126426 11 H 2.745737 3.345945 3.667916 2.126427 1.082634 12 H 2.140694 2.761918 2.693595 2.923886 2.399856 13 H 3.375992 3.881493 3.671735 2.128641 1.081962 14 H 3.881072 3.376006 2.481748 1.081958 2.128640 15 H 2.761928 2.140697 1.084174 2.399870 2.924331 16 H 2.133853 3.450303 3.980157 3.815793 2.797222 6 7 8 9 10 6 C 0.000000 7 H 2.122530 0.000000 8 H 3.393912 2.411272 0.000000 9 H 3.980151 4.288117 2.494414 0.000000 10 H 3.667374 3.969538 3.116161 2.640864 0.000000 11 H 2.480911 3.115935 3.969924 4.430946 2.508638 12 H 1.084177 3.102774 3.829824 3.716982 3.712024 13 H 2.481552 4.126942 4.806596 4.451927 3.098440 14 H 3.671010 4.806166 4.127182 2.668192 1.812906 15 H 2.693590 3.829832 3.102776 1.808112 2.921663 16 H 1.079980 2.494413 4.288132 5.045432 4.430351 11 12 13 14 15 11 H 0.000000 12 H 2.921944 0.000000 13 H 1.812907 2.218222 0.000000 14 H 3.098441 3.190410 2.516786 0.000000 15 H 3.712485 2.090336 3.191113 2.218008 0.000000 16 H 2.640606 1.808123 2.667593 4.451088 3.716977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242448 3.5140281 2.2845623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891301982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942809974869E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-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 0.001284533 0.001152296 0.000186525 2 6 0.001285625 -0.001146201 0.000183973 3 6 0.014537552 -0.005799597 0.006192345 4 6 -0.016668242 0.000629986 -0.006450642 5 6 -0.016669648 -0.000709642 -0.006453486 6 6 0.014522753 0.005869387 0.006199216 7 1 0.000020746 -0.000172535 -0.000224132 8 1 0.000019484 0.000172566 -0.000224316 9 1 0.001891276 -0.000570370 0.000882434 10 1 -0.000597852 -0.000049667 -0.000150918 11 1 -0.000598066 0.000046561 -0.000151049 12 1 0.000195926 0.000413320 -0.000133304 13 1 -0.000655203 0.000055882 -0.000302812 14 1 -0.000655337 -0.000059027 -0.000302804 15 1 0.000197442 -0.000412177 -0.000133582 16 1 0.001889012 0.000579219 0.000882553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669648 RMS 0.005051367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252766 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82846 # 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 1.234759 0.732446 -0.274433 2 6 0 1.238209 -0.726888 -0.274525 3 6 0 0.488761 -1.459543 0.563866 4 6 0 -1.623218 -0.670353 -0.305421 5 6 0 -1.626262 0.663336 -0.305437 6 6 0 0.481904 1.461440 0.564102 7 1 0 1.801461 1.207654 -1.077295 8 1 0 1.807205 -1.199307 -1.077412 9 1 0 0.375704 -2.529542 0.472344 10 1 0 -1.316129 -1.257858 -1.161180 11 1 0 -1.321879 1.252217 -1.161219 12 1 0 -0.000197 1.050393 1.443538 13 1 0 -2.016091 1.254813 0.512156 14 1 0 -2.010287 -1.263584 0.512208 15 1 0 0.004645 -1.050905 1.443314 16 1 0 0.363827 2.530913 0.472756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459338 0.000000 3 C 2.462534 1.342146 0.000000 4 C 3.183840 2.862152 2.416390 0.000000 5 C 2.862023 3.184159 3.120197 1.333693 0.000000 6 C 1.342149 2.462533 2.920991 3.119640 2.416077 7 H 1.091587 2.168904 3.395664 3.981348 3.555465 8 H 2.168903 1.091588 2.121276 3.555779 3.981718 9 H 3.454882 2.133375 1.079840 2.838519 3.848023 10 H 3.354796 2.755491 2.504814 1.082492 2.125904 11 H 2.755531 3.355165 3.688900 2.125905 1.082494 12 H 2.139539 2.764800 2.704198 2.941773 2.419259 13 H 3.385205 3.890562 3.693871 2.128156 1.081790 14 H 3.890149 3.385220 2.507251 1.081787 2.128154 15 H 2.764810 2.139541 1.083873 2.419263 2.942212 16 H 2.133377 3.454886 3.993451 3.847339 2.837936 6 7 8 9 10 6 C 0.000000 7 H 2.121278 0.000000 8 H 3.395669 2.406969 0.000000 9 H 3.993449 4.289615 2.494085 0.000000 10 H 3.688374 3.975570 3.125006 2.673552 0.000000 11 H 2.504824 3.124785 3.975948 4.455560 2.510082 12 H 1.083876 3.102467 3.831846 3.728332 3.720788 13 H 2.507064 4.135490 4.813213 4.477008 3.098954 14 H 3.693164 4.812791 4.135731 2.701331 1.811661 15 H 2.704194 3.831854 3.102468 1.807439 2.927570 16 H 1.079842 2.494086 4.289628 5.060469 4.454973 11 12 13 14 15 11 H 0.000000 12 H 2.927855 0.000000 13 H 1.811663 2.230042 0.000000 14 H 3.098955 3.203487 2.518404 0.000000 15 H 3.721241 2.101304 3.204179 2.229829 0.000000 16 H 2.673302 1.807448 2.700739 4.476179 3.728326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978061 3.4583624 2.2574895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559694428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916155669039E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-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 0.001321779 0.000846370 0.000195521 2 6 0.001321923 -0.000840176 0.000193277 3 6 0.013220370 -0.005094594 0.005585389 4 6 -0.015314348 0.000420898 -0.005874633 5 6 -0.015315640 -0.000493689 -0.005876918 6 6 0.013207012 0.005157699 0.005591249 7 1 0.000049857 -0.000153666 -0.000177071 8 1 0.000048751 0.000153840 -0.000177232 9 1 0.001847293 -0.000507202 0.000826986 10 1 -0.000659675 -0.000039008 -0.000185396 11 1 -0.000659877 0.000035673 -0.000185536 12 1 0.000274613 0.000431434 -0.000050615 13 1 -0.000731754 0.000044949 -0.000320642 14 1 -0.000731847 -0.000048407 -0.000320608 15 1 0.000276184 -0.000429967 -0.000050918 16 1 0.001845358 0.000515846 0.000827145 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315640 RMS 0.004608314 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727431 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08975 # 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 1.236394 0.733373 -0.274175 2 6 0 1.239844 -0.727808 -0.274270 3 6 0 0.504306 -1.465394 0.570375 4 6 0 -1.641296 -0.669810 -0.312315 5 6 0 -1.644340 0.662707 -0.312333 6 6 0 0.497433 1.467365 0.570618 7 1 0 1.802368 1.205563 -1.079704 8 1 0 1.808096 -1.197213 -1.079824 9 1 0 0.402070 -2.536805 0.483899 10 1 0 -1.325835 -1.258485 -1.164062 11 1 0 -1.331588 1.252795 -1.164102 12 1 0 0.003930 1.056529 1.443432 13 1 0 -2.026990 1.255479 0.507505 14 1 0 -2.021187 -1.264302 0.507557 15 1 0 0.008794 -1.057019 1.443203 16 1 0 0.390166 2.538299 0.484314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461185 0.000000 3 C 2.466535 1.341073 0.000000 4 C 3.201793 2.881975 2.452693 0.000000 5 C 2.881854 3.202109 3.150344 1.332521 0.000000 6 C 1.341075 2.466534 2.932767 3.149801 2.452400 7 H 1.091863 2.168658 3.397313 3.995589 3.572582 8 H 2.168657 1.091864 2.120129 3.572888 3.995956 9 H 3.459023 2.132876 1.079746 2.880099 3.880549 10 H 3.365176 2.766958 2.529920 1.082370 2.125527 11 H 2.767002 3.365539 3.710454 2.125529 1.082372 12 H 2.138591 2.768003 2.715272 2.961361 2.440205 13 H 3.396070 3.900872 3.716795 2.127817 1.081635 14 H 3.900468 3.396087 2.534265 1.081632 2.127816 15 H 2.768013 2.138593 1.083573 2.440199 2.961793 16 H 2.132877 3.459025 4.006244 3.879874 2.879532 6 7 8 9 10 6 C 0.000000 7 H 2.120131 0.000000 8 H 3.397318 2.402783 0.000000 9 H 4.006244 4.290805 2.493320 0.000000 10 H 3.709942 3.983001 3.135661 2.708419 0.000000 11 H 2.529943 3.135448 3.983373 4.481356 2.511286 12 H 1.083575 3.102064 3.834213 3.740491 3.731834 13 H 2.534085 4.145564 4.821120 4.503589 3.099317 14 H 3.716103 4.820706 4.145804 2.737152 1.810486 15 H 2.715269 3.834220 3.102065 1.806847 2.935924 16 H 1.079748 2.493321 4.290816 5.075118 4.480777 11 12 13 14 15 11 H 0.000000 12 H 2.936215 0.000000 13 H 1.810487 2.245033 0.000000 14 H 3.099318 3.219195 2.519788 0.000000 15 H 3.732279 2.113554 3.219875 2.244821 0.000000 16 H 2.708179 1.806855 2.736568 4.502770 3.740485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725693 3.4028797 2.2305536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6193498035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891764424480E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-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 0.001340054 0.000617914 0.000217784 2 6 0.001339637 -0.000611688 0.000215823 3 6 0.011915494 -0.004404039 0.004976654 4 6 -0.013941528 0.000280642 -0.005293754 5 6 -0.013942492 -0.000346603 -0.005295539 6 6 0.011903680 0.004460624 0.004981570 7 1 0.000067473 -0.000135891 -0.000140067 8 1 0.000066502 0.000136157 -0.000140210 9 1 0.001750671 -0.000436194 0.000754238 10 1 -0.000681374 -0.000030069 -0.000202683 11 1 -0.000681540 0.000026686 -0.000202822 12 1 0.000322916 0.000427050 0.000009503 13 1 -0.000766492 0.000035299 -0.000322085 14 1 -0.000766574 -0.000038884 -0.000322047 15 1 0.000324478 -0.000425392 0.000009208 16 1 0.001749093 0.000444388 0.000754427 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942492 RMS 0.004165143 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442653 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35105 # 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 1.238228 0.734112 -0.273867 2 6 0 1.241677 -0.728538 -0.273965 3 6 0 0.519699 -1.470933 0.576757 4 6 0 -1.659392 -0.669396 -0.319140 5 6 0 -1.662437 0.662208 -0.319161 6 6 0 0.512811 1.472977 0.577005 7 1 0 1.803578 1.203527 -1.081827 8 1 0 1.809292 -1.195172 -1.081949 9 1 0 0.429284 -2.543750 0.495399 10 1 0 -1.336677 -1.259013 -1.167377 11 1 0 -1.342433 1.253270 -1.167420 12 1 0 0.009129 1.063118 1.444078 13 1 0 -2.039313 1.256037 0.502401 14 1 0 -2.033512 -1.264917 0.502454 15 1 0 0.014018 -1.063582 1.443845 16 1 0 0.417354 2.545370 0.495817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462653 0.000000 3 C 2.470236 1.340198 0.000000 4 C 3.219951 2.902023 2.488680 0.000000 5 C 2.901909 3.220263 3.180358 1.331607 0.000000 6 C 1.340200 2.470235 2.943918 3.179828 2.488406 7 H 1.092141 2.168236 3.398821 4.010198 3.589978 8 H 2.168236 1.092142 2.119056 3.590276 4.010562 9 H 3.462735 2.132346 1.079689 2.922198 3.913689 10 H 3.376542 2.779837 2.555982 1.082265 2.125248 11 H 2.779886 3.376899 3.732421 2.125249 1.082266 12 H 2.137818 2.771439 2.726600 2.982366 2.462493 13 H 3.408412 3.912311 3.740379 2.127572 1.081496 14 H 3.911914 3.408429 2.562586 1.081493 2.127571 15 H 2.771449 2.137819 1.083278 2.462478 2.982790 16 H 2.132347 3.462737 4.018422 3.913023 2.921647 6 7 8 9 10 6 C 0.000000 7 H 2.119058 0.000000 8 H 3.398825 2.398706 0.000000 9 H 4.018423 4.291668 2.492210 0.000000 10 H 3.731922 3.991569 3.147776 2.744812 0.000000 11 H 2.556016 3.147568 3.991934 4.507915 2.512289 12 H 1.083279 3.101606 3.836831 3.753134 3.744754 13 H 2.562414 4.156964 4.830150 4.531269 3.099570 14 H 3.739703 4.829743 4.157203 2.775036 1.809406 15 H 2.726598 3.836839 3.101606 1.806347 2.946362 16 H 1.079690 2.492212 4.291677 5.089134 4.507346 11 12 13 14 15 11 H 0.000000 12 H 2.946659 0.000000 13 H 1.809407 2.262761 0.000000 14 H 3.099570 3.237095 2.520961 0.000000 15 H 3.745192 2.126706 3.237764 2.262549 0.000000 16 H 2.744582 1.806355 2.774462 4.530461 3.753128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486512 3.3476847 2.2038034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813997027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869658110225E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 0.001350735 0.000449759 0.000243910 2 6 0.001350018 -0.000443502 0.000242201 3 6 0.010659115 -0.003753581 0.004392151 4 6 -0.012602238 0.000185788 -0.004729909 5 6 -0.012602820 -0.000245172 -0.004731267 6 6 0.010648888 0.003803949 0.004396203 7 1 0.000076414 -0.000119179 -0.000111754 8 1 0.000075568 0.000119498 -0.000111888 9 1 0.001617312 -0.000364003 0.000672543 10 1 -0.000674397 -0.000022773 -0.000207118 11 1 -0.000674519 0.000019466 -0.000207247 12 1 0.000349876 0.000405808 0.000052130 13 1 -0.000770666 0.000026956 -0.000312286 14 1 -0.000770755 -0.000030536 -0.000312250 15 1 0.000351386 -0.000404060 0.000051841 16 1 0.001616085 0.000371582 0.000672741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602820 RMS 0.003736877 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61236 # 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 1.240289 0.734701 -0.273494 2 6 0 1.243738 -0.729118 -0.273594 3 6 0 0.534961 -1.476147 0.583010 4 6 0 -1.677540 -0.669077 -0.325900 5 6 0 -1.680585 0.661803 -0.325922 6 6 0 0.528058 1.478263 0.583265 7 1 0 1.805025 1.201549 -1.083741 8 1 0 1.810724 -1.193188 -1.083865 9 1 0 0.456938 -2.550279 0.506699 10 1 0 -1.348450 -1.259458 -1.171034 11 1 0 -1.354208 1.253658 -1.171079 12 1 0 0.015304 1.069982 1.445392 13 1 0 -2.052894 1.256494 0.496937 14 1 0 -2.047094 -1.265437 0.496990 15 1 0 0.020218 -1.070415 1.445154 16 1 0 0.444986 2.552028 0.507121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463823 0.000000 3 C 2.473649 1.339473 0.000000 4 C 3.238374 2.922363 2.524408 0.000000 5 C 2.922254 3.238682 3.210238 1.330883 0.000000 6 C 1.339474 2.473647 2.954418 3.209721 2.524150 7 H 1.092416 2.167684 3.400173 4.025149 3.607643 8 H 2.167684 1.092417 2.118044 3.607935 4.025507 9 H 3.466040 2.131792 1.079662 2.964479 3.947117 10 H 3.388779 2.793940 2.582801 1.082175 2.125035 11 H 2.793993 3.389130 3.754680 2.125037 1.082176 12 H 2.137188 2.775017 2.737977 3.004583 2.486001 13 H 3.422117 3.924812 3.764536 2.127387 1.081373 14 H 3.924423 3.422136 2.592066 1.081371 2.127385 15 H 2.775026 2.137189 1.082992 2.485978 3.004999 16 H 2.131794 3.466041 4.029895 3.946462 2.963944 6 7 8 9 10 6 C 0.000000 7 H 2.118046 0.000000 8 H 3.400176 2.394743 0.000000 9 H 4.029896 4.292208 2.490849 0.000000 10 H 3.754193 4.001073 3.161072 2.782163 0.000000 11 H 2.582847 3.160870 4.001432 4.534879 2.513123 12 H 1.082993 3.101116 3.839611 3.765962 3.759229 13 H 2.591900 4.169544 4.840188 4.559701 3.099740 14 H 3.763873 4.839788 4.169783 2.814443 1.808437 15 H 2.737976 3.839618 3.101117 1.805940 2.958620 16 H 1.079663 2.490852 4.292216 5.102321 4.534319 11 12 13 14 15 11 H 0.000000 12 H 2.958923 0.000000 13 H 1.808437 2.282936 0.000000 14 H 3.099740 3.256860 2.521938 0.000000 15 H 3.759660 2.140403 3.257517 2.282724 0.000000 16 H 2.781946 1.805946 2.813879 4.558905 3.765957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261243 3.2928173 2.1772580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9435018486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849788704511E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 0.001359164 0.000327230 0.000268318 2 6 0.001358300 -0.000320973 0.000266862 3 6 0.009469981 -0.003154095 0.003844749 4 6 -0.011325120 0.000121117 -0.004194981 5 6 -0.011325346 -0.000174295 -0.004195997 6 6 0.009461282 0.003198688 0.003848104 7 1 0.000079232 -0.000103406 -0.000090470 8 1 0.000078496 0.000103745 -0.000090593 9 1 0.001460871 -0.000295264 0.000587964 10 1 -0.000648029 -0.000016969 -0.000202409 11 1 -0.000648104 0.000013819 -0.000202519 12 1 0.000362344 0.000372658 0.000081806 13 1 -0.000753334 0.000019930 -0.000295298 14 1 -0.000753438 -0.000023413 -0.000295270 15 1 0.000363741 -0.000370872 0.000081565 16 1 0.001459960 0.000302099 0.000588170 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325346 RMS 0.003331527 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87367 # 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 1.242621 0.735173 -0.273045 2 6 0 1.246067 -0.729579 -0.273147 3 6 0 0.550103 -1.481018 0.589136 4 6 0 -1.695777 -0.668829 -0.332597 5 6 0 -1.698822 0.661470 -0.332621 6 6 0 0.543187 1.483205 0.589395 7 1 0 1.806658 1.199636 -1.085508 8 1 0 1.812344 -1.191268 -1.085635 9 1 0 0.484649 -2.556319 0.517678 10 1 0 -1.360999 -1.259836 -1.174958 11 1 0 -1.366759 1.253974 -1.175004 12 1 0 0.022411 1.076950 1.447318 13 1 0 -2.067613 1.256859 0.491176 14 1 0 -2.061816 -1.265870 0.491230 15 1 0 0.027351 -1.077348 1.447076 16 1 0 0.472678 2.558198 0.518104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464756 0.000000 3 C 2.476780 1.338865 0.000000 4 C 3.257139 2.943073 2.559926 0.000000 5 C 2.942969 3.257442 3.239993 1.330302 0.000000 6 C 1.338866 2.476779 2.964232 3.239488 2.559682 7 H 1.092685 2.167040 3.401363 4.040432 3.625583 8 H 2.167040 1.092686 2.117089 3.625869 4.040786 9 H 3.468960 2.131230 1.079658 3.006634 3.980543 10 H 3.401815 2.809134 2.610222 1.082098 2.124870 11 H 2.809190 3.402160 3.777133 2.124871 1.082099 12 H 2.136673 2.778647 2.749207 3.027873 2.510667 13 H 3.437126 3.938350 3.789196 2.127237 1.081266 14 H 3.937968 3.437146 2.622593 1.081265 2.127236 15 H 2.778656 2.136675 1.082719 2.510637 3.028281 16 H 2.131231 3.468960 4.040583 3.979899 3.006115 6 7 8 9 10 6 C 0.000000 7 H 2.117091 0.000000 8 H 3.401366 2.390910 0.000000 9 H 4.040585 4.292448 2.489327 0.000000 10 H 3.776658 4.011366 3.175341 2.819982 0.000000 11 H 2.610277 3.175144 4.011719 4.561932 2.513817 12 H 1.082720 3.100613 3.842463 3.778695 3.775013 13 H 2.622434 4.183203 4.851157 4.588581 3.099848 14 H 3.788548 4.850764 4.183442 2.854898 1.807585 15 H 2.749206 3.842470 3.100613 1.805618 2.972521 16 H 1.079659 2.489330 4.292455 5.114531 4.561383 11 12 13 14 15 11 H 0.000000 12 H 2.972828 0.000000 13 H 1.807585 2.305379 0.000000 14 H 3.099848 3.278248 2.522736 0.000000 15 H 3.775435 2.154304 3.278893 2.305168 0.000000 16 H 2.819777 1.805623 2.854345 4.587797 3.778690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050440 3.2382793 2.1509217 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6065660003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832062999932E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-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 0.001366917 0.000238554 0.000287712 2 6 0.001366019 -0.000232274 0.000286468 3 6 0.008357416 -0.002609077 0.003340349 4 6 -0.010125117 0.000076801 -0.003695105 5 6 -0.010125049 -0.000124203 -0.003695848 6 6 0.008350213 0.002648304 0.003343094 7 1 0.000077949 -0.000088476 -0.000074540 8 1 0.000077314 0.000088816 -0.000074654 9 1 0.001292664 -0.000232919 0.000504842 10 1 -0.000609265 -0.000012453 -0.000191471 11 1 -0.000609295 0.000009511 -0.000191563 12 1 0.000364845 0.000331696 0.000102004 13 1 -0.000721311 0.000014194 -0.000274075 14 1 -0.000721429 -0.000017516 -0.000274054 15 1 0.000366103 -0.000329920 0.000101799 16 1 0.001292027 0.000238960 0.000505042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125117 RMS 0.002953181 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372722 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13498 # 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 1.245271 0.735551 -0.272512 2 6 0 1.248716 -0.729945 -0.272616 3 6 0 0.565130 -1.485525 0.595134 4 6 0 -1.714140 -0.668636 -0.339234 5 6 0 -1.717185 0.661191 -0.339259 6 6 0 0.558202 1.487783 0.595399 7 1 0 1.808441 1.197804 -1.087185 8 1 0 1.814114 -1.189427 -1.087315 9 1 0 0.512060 -2.561814 0.528234 10 1 0 -1.374204 -1.260157 -1.179080 11 1 0 -1.379964 1.254232 -1.179128 12 1 0 0.030443 1.083854 1.449823 13 1 0 -2.083385 1.257140 0.485170 14 1 0 -2.077590 -1.266223 0.485224 15 1 0 0.035410 -1.084214 1.449577 16 1 0 0.500073 2.563821 0.528664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465499 0.000000 3 C 2.479633 1.338351 0.000000 4 C 3.276325 2.964239 2.595270 0.000000 5 C 2.964140 3.276624 3.269624 1.329830 0.000000 6 C 1.338352 2.479632 2.973316 3.269132 2.595038 7 H 1.092946 2.166340 3.402393 4.056059 3.643815 8 H 2.166339 1.092947 2.116192 3.644095 4.056408 9 H 3.471514 2.130673 1.079671 3.048376 4.013706 10 H 3.415606 2.825334 2.638114 1.082033 2.124739 11 H 2.825393 3.415945 3.799694 2.124740 1.082033 12 H 2.136249 2.782239 2.760090 3.052133 2.536466 13 H 3.453416 3.952927 3.814306 2.127109 1.081175 14 H 3.952552 3.453437 2.654081 1.081174 2.127108 15 H 2.782247 2.136251 1.082463 2.536429 3.052533 16 H 2.130675 3.471514 4.050414 4.013075 3.047872 6 7 8 9 10 6 C 0.000000 7 H 2.116193 0.000000 8 H 3.402395 2.387238 0.000000 9 H 4.050417 4.292425 2.487727 0.000000 10 H 3.799229 4.022344 3.190423 2.857836 0.000000 11 H 2.638178 3.190230 4.022690 4.588796 2.514396 12 H 1.082464 3.100109 3.845304 3.791066 3.791906 13 H 2.653927 4.197872 4.863013 4.617640 3.099911 14 H 3.813671 4.862627 4.198111 2.895979 1.806847 15 H 2.760090 3.845310 3.100109 1.805373 2.987943 16 H 1.079672 2.487730 4.292431 5.125649 4.588259 11 12 13 14 15 11 H 0.000000 12 H 2.988254 0.000000 13 H 1.806847 2.329989 0.000000 14 H 3.099911 3.301079 2.523369 0.000000 15 H 3.792321 2.168074 3.301712 2.329779 0.000000 16 H 2.857642 1.805377 2.895438 4.616869 3.791061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854644 3.1840553 2.1247931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2712348611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816358398589E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373142 0.000174515 0.000300101 2 6 0.001372266 -0.000168211 0.000299041 3 6 0.007325838 -0.002118761 0.002881152 4 6 -0.009009226 0.000046442 -0.003233090 5 6 -0.009008934 -0.000088515 -0.003233623 6 6 0.007320053 0.002153057 0.002883386 7 1 0.000074224 -0.000074349 -0.000062478 8 1 0.000073682 0.000074677 -0.000062583 9 1 0.001121871 -0.000178644 0.000426249 10 1 -0.000563196 -0.000009001 -0.000176538 11 1 -0.000563189 0.000006295 -0.000176612 12 1 0.000360111 0.000286287 0.000115031 13 1 -0.000679589 0.000009661 -0.000250675 14 1 -0.000679716 -0.000012783 -0.000250662 15 1 0.000361204 -0.000284547 0.000114863 16 1 0.001121461 0.000183877 0.000426437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009226 RMS 0.002603745 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441104 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39629 # 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 1.248295 0.735854 -0.271893 2 6 0 1.251738 -0.730234 -0.271999 3 6 0 0.580036 -1.489639 0.601004 4 6 0 -1.732663 -0.668486 -0.345809 5 6 0 -1.735706 0.660955 -0.345835 6 6 0 0.573097 1.491966 0.601273 7 1 0 1.810354 1.196073 -1.088814 8 1 0 1.816014 -1.187688 -1.088946 9 1 0 0.538838 -2.566723 0.538288 10 1 0 -1.387972 -1.260433 -1.183342 11 1 0 -1.393731 1.254442 -1.183392 12 1 0 0.039408 1.090528 1.452884 13 1 0 -2.100146 1.257344 0.478955 14 1 0 -2.094355 -1.266504 0.479009 15 1 0 0.044401 -1.090844 1.452634 16 1 0 0.526839 2.568855 0.538724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466092 0.000000 3 C 2.482204 1.337913 0.000000 4 C 3.296019 2.985951 2.630460 0.000000 5 C 2.985856 3.296312 3.299124 1.329445 0.000000 6 C 1.337914 2.482202 2.981613 3.298643 2.630240 7 H 1.093194 2.165617 3.403265 4.072052 3.662364 8 H 2.165617 1.093194 2.115359 3.662639 4.072396 9 H 3.473721 2.130137 1.079695 3.089441 4.046373 10 H 3.430132 2.842485 2.666361 1.081977 2.124634 11 H 2.842546 3.430464 3.822278 2.124635 1.081977 12 H 2.135897 2.785702 2.770422 3.077281 2.563387 13 H 3.470991 3.968566 3.839816 2.126993 1.081098 14 H 3.968199 3.471014 2.686455 1.081097 2.126992 15 H 2.785710 2.135898 1.082228 2.563344 3.077672 16 H 2.130138 3.473721 4.059320 4.045754 3.088953 6 7 8 9 10 6 C 0.000000 7 H 2.115360 0.000000 8 H 3.403267 2.383768 0.000000 9 H 4.059322 4.292185 2.486123 0.000000 10 H 3.821824 4.033937 3.206201 2.895341 0.000000 11 H 2.666432 3.206012 4.034276 4.615226 2.514882 12 H 1.082228 3.099616 3.848051 3.802815 3.809740 13 H 2.686305 4.213509 4.875736 4.646638 3.099939 14 H 3.839194 4.875358 4.213749 2.937310 1.806219 15 H 2.770422 3.848056 3.099616 1.805192 3.004799 16 H 1.079696 2.486125 4.292190 5.135592 4.614700 11 12 13 14 15 11 H 0.000000 12 H 3.005114 0.000000 13 H 1.806219 2.356704 0.000000 14 H 3.099939 3.325203 2.523855 0.000000 15 H 3.810147 2.181377 3.325825 2.356497 0.000000 16 H 2.895160 1.805195 2.936780 4.645880 3.802811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674464 3.1301274 2.0988723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9380287265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802533456462E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375494 0.000128208 0.000304436 2 6 0.001374669 -0.000121893 0.000303534 3 6 0.006377112 -0.001682440 0.002467354 4 6 -0.007979805 0.000025780 -0.002809845 5 6 -0.007979358 -0.000062971 -0.002810218 6 6 0.006372648 0.001712233 0.002469164 7 1 0.000069405 -0.000061070 -0.000053020 8 1 0.000068947 0.000061379 -0.000053117 9 1 0.000955817 -0.000133072 0.000354374 10 1 -0.000513476 -0.000006393 -0.000159295 11 1 -0.000513438 0.000003935 -0.000159352 12 1 0.000349643 0.000239213 0.000122298 13 1 -0.000631835 0.000006200 -0.000226515 14 1 -0.000631966 -0.000009096 -0.000226508 15 1 0.000350558 -0.000237535 0.000122163 16 1 0.000955586 0.000137521 0.000354546 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979805 RMS 0.002283879 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496465 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65759 # 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 1.251750 0.736098 -0.271186 2 6 0 1.255190 -0.730462 -0.271294 3 6 0 0.594806 -1.493324 0.606742 4 6 0 -1.751372 -0.668371 -0.352316 5 6 0 -1.754414 0.660752 -0.352343 6 6 0 0.587857 1.495720 0.607014 7 1 0 1.812395 1.194471 -1.090422 8 1 0 1.818043 -1.186077 -1.090556 9 1 0 0.564684 -2.571019 0.547785 10 1 0 -1.402225 -1.260672 -1.187689 11 1 0 -1.407983 1.254613 -1.187740 12 1 0 0.049310 1.096801 1.456477 13 1 0 -2.117845 1.257481 0.472563 14 1 0 -2.112059 -1.266723 0.472618 15 1 0 0.054327 -1.097070 1.456223 16 1 0 0.552675 2.573271 0.548225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466564 0.000000 3 C 2.484483 1.337540 0.000000 4 C 3.316302 3.008295 2.665500 0.000000 5 C 3.008203 3.316589 3.328472 1.329127 0.000000 6 C 1.337541 2.484481 2.989053 3.328003 2.665290 7 H 1.093424 2.164905 3.403988 4.088450 3.681269 8 H 2.164905 1.093425 2.114599 3.681541 4.088788 9 H 3.475600 2.129634 1.079726 3.129596 4.078332 10 H 3.445381 2.860552 2.694854 1.081930 2.124550 11 H 2.860613 3.445706 3.844800 2.124551 1.081930 12 H 2.135600 2.788948 2.779994 3.103228 2.591407 13 H 3.489867 3.985299 3.865671 2.126884 1.081035 14 H 3.984939 3.489892 2.719642 1.081034 2.126883 15 H 2.788955 2.135601 1.082014 2.591360 3.103610 16 H 2.129635 3.475599 4.067234 4.077727 3.129123 6 7 8 9 10 6 C 0.000000 7 H 2.114600 0.000000 8 H 3.403989 2.380556 0.000000 9 H 4.067237 4.291785 2.484579 0.000000 10 H 3.844358 4.046106 3.222596 2.932168 0.000000 11 H 2.694932 3.222410 4.046438 4.641004 2.515292 12 H 1.082015 3.099145 3.850627 3.813690 3.828348 13 H 2.719496 4.230092 4.889329 4.675364 3.099943 14 H 3.865062 4.888958 4.230333 2.978555 1.805691 15 H 2.779995 3.850632 3.099145 1.805062 3.023009 16 H 1.079726 2.484582 4.291790 5.144304 4.640491 11 12 13 14 15 11 H 0.000000 12 H 3.023325 0.000000 13 H 1.805691 2.385470 0.000000 14 H 3.099943 3.350484 2.524210 0.000000 15 H 3.828747 2.193877 3.351093 2.385265 0.000000 16 H 2.931999 1.805065 2.978037 4.674620 3.813687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510586 3.0764876 2.0731645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6074434891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790435350912E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 0.001370907 0.000094551 0.000300453 2 6 0.001370144 -0.000088252 0.000299686 3 6 0.005511808 -0.001299443 0.002097996 4 6 -0.007036537 0.000011916 -0.002425200 5 6 -0.007035994 -0.000044660 -0.002425455 6 6 0.005508547 0.001325153 0.002099457 7 1 0.000064559 -0.000048762 -0.000045134 8 1 0.000064178 0.000049051 -0.000045223 9 1 0.000800167 -0.000096064 0.000290675 10 1 -0.000462714 -0.000004433 -0.000141006 11 1 -0.000462655 0.000002223 -0.000141048 12 1 0.000334257 0.000192829 0.000124613 13 1 -0.000580799 0.000003642 -0.000202575 14 1 -0.000580930 -0.000006299 -0.000202572 15 1 0.000334991 -0.000191232 0.000124506 16 1 0.000800070 0.000099780 0.000290828 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036537 RMS 0.001993508 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520853 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91890 # 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 1.255692 0.736294 -0.270396 2 6 0 1.259130 -0.730640 -0.270506 3 6 0 0.609416 -1.496546 0.612341 4 6 0 -1.770290 -0.668284 -0.358746 5 6 0 -1.773330 0.660577 -0.358774 6 6 0 0.602459 1.499010 0.612618 7 1 0 1.814589 1.193028 -1.092018 8 1 0 1.820224 -1.184624 -1.092156 9 1 0 0.589345 -2.574684 0.556698 10 1 0 -1.416896 -1.260882 -1.192068 11 1 0 -1.422652 1.254752 -1.192121 12 1 0 0.060130 1.102511 1.460564 13 1 0 -2.136438 1.257560 0.466024 14 1 0 -2.130657 -1.266887 0.466079 15 1 0 0.065168 -1.102728 1.460307 16 1 0 0.577330 2.577051 0.557143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466938 0.000000 3 C 2.486457 1.337221 0.000000 4 C 3.337246 3.031347 2.700376 0.000000 5 C 3.031257 3.337528 3.357636 1.328864 0.000000 6 C 1.337222 2.486456 2.995564 3.357179 2.700175 7 H 1.093634 2.164235 3.404569 4.105305 3.700583 8 H 2.164235 1.093634 2.113921 3.700850 4.105636 9 H 3.477165 2.129173 1.079760 3.168640 4.109408 10 H 3.461346 2.879505 2.723485 1.081890 2.124483 11 H 2.879566 3.461663 3.867172 2.124484 1.081890 12 H 2.135347 2.791890 2.788601 3.129863 2.620472 13 H 3.510068 4.003161 3.891815 2.126778 1.080985 14 H 4.002810 3.510096 2.753567 1.080984 2.126777 15 H 2.791896 2.135348 1.081824 2.620421 3.130236 16 H 2.129174 3.477165 4.074097 4.108816 3.168182 6 7 8 9 10 6 C 0.000000 7 H 2.113922 0.000000 8 H 3.404570 2.377659 0.000000 9 H 4.074099 4.291287 2.483153 0.000000 10 H 3.866742 4.058839 3.239559 2.968040 0.000000 11 H 2.723567 3.239377 4.059162 4.665949 2.515641 12 H 1.081825 3.098709 3.852960 3.823455 3.847557 13 H 2.753425 4.247620 4.903812 4.703638 3.099930 14 H 3.891219 4.903449 4.247861 3.019429 1.805254 15 H 2.788602 3.852964 3.098709 1.804972 3.042470 16 H 1.079760 2.483156 4.291290 5.151749 4.665448 11 12 13 14 15 11 H 0.000000 12 H 3.042788 0.000000 13 H 1.805254 2.416208 0.000000 14 H 3.099929 3.376773 2.524454 0.000000 15 H 3.847947 2.205245 3.377370 2.416006 0.000000 16 H 2.967883 1.804974 3.018923 4.702908 3.823453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363730 3.0231465 2.0476815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2800053404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779905631145E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-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 0.001356282 0.000069882 0.000288690 2 6 0.001355583 -0.000063645 0.000288041 3 6 0.004729715 -0.000969378 0.001771322 4 6 -0.006177591 0.000002823 -0.002078373 5 6 -0.006176999 -0.000031535 -0.002078543 6 6 0.004727520 0.000991414 0.001772495 7 1 0.000060462 -0.000037605 -0.000038051 8 1 0.000060151 0.000037878 -0.000038132 9 1 0.000659036 -0.000066922 0.000235916 10 1 -0.000412751 -0.000002957 -0.000122602 11 1 -0.000412678 0.000000988 -0.000122632 12 1 0.000314509 0.000149143 0.000122496 13 1 -0.000528606 0.000001814 -0.000179542 14 1 -0.000528731 -0.000004229 -0.000179541 15 1 0.000315066 -0.000147647 0.000122411 16 1 0.000659033 0.000069977 0.000236047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177591 RMS 0.001732061 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508167 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18019 # 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 1.260172 0.736452 -0.269530 2 6 0 1.263607 -0.730777 -0.269642 3 6 0 0.623834 -1.499269 0.617792 4 6 0 -1.789428 -0.668219 -0.365086 5 6 0 -1.792466 0.660423 -0.365114 6 6 0 0.616872 1.501801 0.618072 7 1 0 1.816985 1.191772 -1.093593 8 1 0 1.822610 -1.183357 -1.093733 9 1 0 0.612626 -2.577715 0.565031 10 1 0 -1.431920 -1.261068 -1.196429 11 1 0 -1.437674 1.254866 -1.196482 12 1 0 0.071808 1.107508 1.465083 13 1 0 -2.155883 1.257590 0.459364 14 1 0 -2.150107 -1.267006 0.459419 15 1 0 0.076865 -1.107670 1.464823 16 1 0 0.600608 2.580190 0.565481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467232 0.000000 3 C 2.488115 1.336948 0.000000 4 C 3.358912 3.055168 2.735056 0.000000 5 C 3.055080 3.359187 3.386574 1.328645 0.000000 6 C 1.336949 2.488113 3.001078 3.386129 2.734864 7 H 1.093818 2.163635 3.405019 4.122682 3.720369 8 H 2.163634 1.093818 2.113335 3.720634 4.123007 9 H 3.478434 2.128764 1.079793 3.206424 4.139465 10 H 3.478014 2.899312 2.752138 1.081856 2.124431 11 H 2.899373 3.478323 3.889302 2.124431 1.081856 12 H 2.135128 2.794450 2.796055 3.157043 2.650476 13 H 3.531615 4.022185 3.918189 2.126675 1.080946 14 H 4.021841 3.531645 2.788150 1.080945 2.126674 15 H 2.794455 2.135129 1.081660 2.650421 3.157407 16 H 2.128765 3.478434 4.079861 4.138887 3.205981 6 7 8 9 10 6 C 0.000000 7 H 2.113336 0.000000 8 H 3.405019 2.375136 0.000000 9 H 4.079862 4.290751 2.481893 0.000000 10 H 3.888883 4.072147 3.257077 3.002743 0.000000 11 H 2.752225 3.256896 4.072461 4.689918 2.515941 12 H 1.081660 3.098317 3.854985 3.831898 3.867169 13 H 2.788010 4.266109 4.919222 4.731318 3.099905 14 H 3.917606 4.918867 4.266352 3.059707 1.804898 15 H 2.796056 3.854989 3.098317 1.804910 3.063042 16 H 1.079793 2.481895 4.290754 5.157919 4.689430 11 12 13 14 15 11 H 0.000000 12 H 3.063360 0.000000 13 H 1.804898 2.448796 0.000000 14 H 3.099904 3.403907 2.524602 0.000000 15 H 3.867551 2.215183 3.404492 2.448597 0.000000 16 H 3.002597 1.804911 3.059212 4.730602 3.831897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234548 2.9701397 2.0224410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9562825797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770785057302E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 0.001329138 0.000051622 0.000270508 2 6 0.001328504 -0.000045503 0.000269961 3 6 0.004029895 -0.000691884 0.001484896 4 6 -0.005400270 -0.000002955 -0.001768186 5 6 -0.005399668 -0.000022126 -0.001768296 6 6 0.004028604 0.000710646 0.001485833 7 1 0.000057573 -0.000027794 -0.000031290 8 1 0.000057324 0.000028054 -0.000031360 9 1 0.000535032 -0.000044618 0.000190178 10 1 -0.000364843 -0.000001832 -0.000104749 11 1 -0.000364760 0.000000093 -0.000104770 12 1 0.000290979 0.000109821 0.000116438 13 1 -0.000476928 0.000000545 -0.000157912 14 1 -0.000477047 -0.000002721 -0.000157915 15 1 0.000291373 -0.000108439 0.000116373 16 1 0.000535095 0.000047092 0.000190292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400270 RMS 0.001498571 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463637 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44149 # 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 1.265229 0.736579 -0.268598 2 6 0 1.268663 -0.730881 -0.268712 3 6 0 0.638027 -1.501471 0.623082 4 6 0 -1.808788 -0.668172 -0.371316 5 6 0 -1.811822 0.660287 -0.371344 6 6 0 0.631061 1.504069 0.623366 7 1 0 1.819663 1.190728 -1.095114 8 1 0 1.825278 -1.182301 -1.095258 9 1 0 0.634407 -2.580119 0.572818 10 1 0 -1.447231 -1.261234 -1.200717 11 1 0 -1.452982 1.254960 -1.200771 12 1 0 0.084236 1.111670 1.469943 13 1 0 -2.176141 1.257579 0.452607 14 1 0 -2.170370 -1.267088 0.452662 15 1 0 0.089308 -1.111773 1.469680 16 1 0 0.622389 2.582696 0.573273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467463 0.000000 3 C 2.489446 1.336715 0.000000 4 C 3.381339 3.079799 2.769497 0.000000 5 C 3.079712 3.381607 3.415237 1.328462 0.000000 6 C 1.336716 2.489445 3.005548 3.414803 2.769313 7 H 1.093974 2.163128 3.405349 4.140658 3.740708 8 H 2.163128 1.093974 2.112848 3.740970 4.140976 9 H 3.479426 2.128411 1.079825 3.242858 4.168418 10 H 3.495361 2.919930 2.780694 1.081828 2.124389 11 H 2.919989 3.495661 3.911096 2.124389 1.081828 12 H 2.134938 2.796566 2.802207 3.184590 2.681254 13 H 3.554519 4.042394 3.944739 2.126574 1.080917 14 H 4.042059 3.554553 2.823309 1.080917 2.126573 15 H 2.796570 2.134938 1.081520 2.681196 3.184943 16 H 2.128412 3.479425 4.084501 4.167855 3.242429 6 7 8 9 10 6 C 0.000000 7 H 2.112849 0.000000 8 H 3.405349 2.373036 0.000000 9 H 4.084502 4.290235 2.480836 0.000000 10 H 3.910688 4.086058 3.275160 3.036133 0.000000 11 H 2.780785 3.274980 4.086363 4.712817 2.516201 12 H 1.081520 3.097979 3.856654 3.838858 3.886964 13 H 2.823172 4.285600 4.935611 4.758315 3.099873 14 H 3.944169 4.935265 4.285843 3.099237 1.804612 15 H 2.802208 3.856658 3.097979 1.804865 3.084528 16 H 1.079825 2.480838 4.290238 5.162829 4.712342 11 12 13 14 15 11 H 0.000000 12 H 3.084847 0.000000 13 H 1.804612 2.483056 0.000000 14 H 3.099872 3.431705 2.524674 0.000000 15 H 3.887337 2.223449 3.432277 2.482860 0.000000 16 H 3.035997 1.804866 3.098752 4.757614 3.838857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123484 2.9175289 1.9974629 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368547639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762917888199E-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-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 0.001288123 0.000037968 0.000247979 2 6 0.001287549 -0.000032031 0.000247519 3 6 0.003410503 -0.000466139 0.001235683 4 6 -0.004701301 -0.000006473 -0.001493156 5 6 -0.004700725 -0.000015352 -0.001493227 6 6 0.003409950 0.000482011 0.001236430 7 1 0.000056030 -0.000019492 -0.000024646 8 1 0.000055833 0.000019745 -0.000024706 9 1 0.000429281 -0.000027996 0.000152880 10 1 -0.000319783 -0.000000953 -0.000087878 11 1 -0.000319696 -0.000000570 -0.000087891 12 1 0.000264441 0.000076122 0.000107085 13 1 -0.000427088 -0.000000317 -0.000138038 14 1 -0.000427198 -0.000001630 -0.000138042 15 1 0.000264696 -0.000074869 0.000107034 16 1 0.000429385 0.000029977 0.000152975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701301 RMS 0.001291704 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400552 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70278 # 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 1.270891 0.736682 -0.267608 2 6 0 1.274322 -0.730958 -0.267723 3 6 0 0.651957 -1.503145 0.628193 4 6 0 -1.828361 -0.668141 -0.377414 5 6 0 -1.831393 0.660165 -0.377442 6 6 0 0.644990 1.505808 0.628479 7 1 0 1.822728 1.189911 -1.096530 8 1 0 1.828334 -1.181470 -1.096676 9 1 0 0.654650 -2.581923 0.580110 10 1 0 -1.462755 -1.261385 -1.204877 11 1 0 -1.468501 1.255036 -1.204931 12 1 0 0.097259 1.114924 1.475023 13 1 0 -2.197178 1.257536 0.445776 14 1 0 -2.191413 -1.267141 0.445831 15 1 0 0.102341 -1.114965 1.474758 16 1 0 0.642635 2.584594 0.580569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467643 0.000000 3 C 2.490454 1.336517 0.000000 4 C 3.404548 3.105257 2.803650 0.000000 5 C 3.105171 3.404809 3.443579 1.328309 0.000000 6 C 1.336517 2.490453 3.008961 3.443158 2.803473 7 H 1.094099 2.162731 3.405573 4.159319 3.761691 8 H 2.162731 1.094099 2.112465 3.761949 4.159630 9 H 3.480161 2.128119 1.079852 3.277920 4.196242 10 H 3.513341 2.941292 2.809021 1.081805 2.124357 11 H 2.941350 3.513632 3.932461 2.124357 1.081805 12 H 2.134770 2.798200 2.806973 3.212297 2.712587 13 H 3.578787 4.063804 3.971425 2.126476 1.080898 14 H 4.063478 3.578823 2.858970 1.080898 2.126476 15 H 2.798204 2.134770 1.081404 2.712527 3.212640 16 H 2.128119 3.480160 4.088028 4.195692 3.277503 6 7 8 9 10 6 C 0.000000 7 H 2.112466 0.000000 8 H 3.405573 2.371388 0.000000 9 H 4.088029 4.289786 2.480003 0.000000 10 H 3.932065 4.100608 3.293837 3.068127 0.000000 11 H 2.809115 3.293658 4.100903 4.734596 2.516427 12 H 1.081404 3.097700 3.857938 3.844247 3.906706 13 H 2.858836 4.306150 4.953046 4.784603 3.099838 14 H 3.970868 4.952707 4.306395 3.137955 1.804387 15 H 2.806974 3.857941 3.097700 1.804829 3.106672 16 H 1.079852 2.480005 4.289788 5.166532 4.734135 11 12 13 14 15 11 H 0.000000 12 H 3.106991 0.000000 13 H 1.804387 2.518756 0.000000 14 H 3.099838 3.459984 2.524684 0.000000 15 H 3.907069 2.229895 3.460543 2.518563 0.000000 16 H 3.068002 1.804830 3.137481 4.783915 3.844246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030605 2.8653995 1.9727638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222455891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756155622626E-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 0.001233339 0.000027678 0.000223590 2 6 0.001232824 -0.000021989 0.000223211 3 6 0.002868490 -0.000290265 0.001020156 4 6 -0.004076919 -0.000008507 -0.001251488 5 6 -0.004076374 -0.000010417 -0.001251530 6 6 0.002868500 0.000303614 0.001020753 7 1 0.000055674 -0.000012791 -0.000018158 8 1 0.000055521 0.000013043 -0.000018209 9 1 0.000341550 -0.000015967 0.000122909 10 1 -0.000278007 -0.000000237 -0.000072219 11 1 -0.000277923 -0.000001088 -0.000072227 12 1 0.000235901 0.000048813 0.000095294 13 1 -0.000380099 -0.000000904 -0.000120161 14 1 -0.000380197 -0.000000826 -0.000120164 15 1 0.000236044 -0.000047698 0.000095254 16 1 0.000341676 0.000017541 0.000122988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076919 RMS 0.001109776 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334705 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96407 # 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 1.277170 0.736766 -0.266565 2 6 0 1.280598 -0.731013 -0.266683 3 6 0 0.665594 -1.504311 0.633099 4 6 0 -1.848133 -0.668122 -0.383355 5 6 0 -1.851162 0.660054 -0.383384 6 6 0 0.658628 1.507036 0.633389 7 1 0 1.826302 1.189322 -1.097772 8 1 0 1.831901 -1.180865 -1.097922 9 1 0 0.673395 -2.583172 0.586960 10 1 0 -1.478403 -1.261521 -1.208848 11 1 0 -1.484145 1.255098 -1.208903 12 1 0 0.110678 1.117257 1.480181 13 1 0 -2.218975 1.257469 0.438885 14 1 0 -2.213216 -1.267172 0.438939 15 1 0 0.115766 -1.117235 1.479914 16 1 0 0.661385 2.585930 0.587425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467783 0.000000 3 C 2.491153 1.336349 0.000000 4 C 3.428538 3.131538 2.837466 0.000000 5 C 3.131453 3.428791 3.471566 1.328179 0.000000 6 C 1.336349 2.491152 3.011355 3.471157 2.837297 7 H 1.094193 2.162450 3.405704 4.178752 3.783414 8 H 2.162450 1.094194 2.112184 3.783670 4.179055 9 H 3.480666 2.127885 1.079875 3.311651 4.222969 10 H 3.531888 2.963309 2.836977 1.081786 2.124333 11 H 2.963364 3.532169 3.953313 2.124333 1.081786 12 H 2.134620 2.799348 2.810356 3.239952 2.744217 13 H 3.604417 4.086428 3.998234 2.126382 1.080887 14 H 4.086111 3.604457 2.895078 1.080886 2.126382 15 H 2.799351 2.134620 1.081311 2.744153 3.240284 16 H 2.127885 3.480665 4.090497 4.222434 3.311248 6 7 8 9 10 6 C 0.000000 7 H 2.112185 0.000000 8 H 3.405704 2.370194 0.000000 9 H 4.090498 4.289432 2.479400 0.000000 10 H 3.952929 4.115829 3.313143 3.098697 0.000000 11 H 2.837073 3.312965 4.116114 4.755251 2.516626 12 H 1.081311 3.097484 3.858833 3.848074 3.926148 13 H 2.894946 4.327843 4.971603 4.810223 3.099803 14 H 3.997691 4.971273 4.328090 3.175892 1.804213 15 H 2.810356 3.858835 3.097484 1.804796 3.129159 16 H 1.079875 2.479402 4.289434 5.169115 4.754804 11 12 13 14 15 11 H 0.000000 12 H 3.129478 0.000000 13 H 1.804213 2.555629 0.000000 14 H 3.099803 3.488578 2.524648 0.000000 15 H 3.926502 2.234498 3.489122 2.555439 0.000000 16 H 3.098581 1.804797 3.175429 4.809550 3.848073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955454 2.8138527 1.9483507 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0128386768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750359984545E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.001166358 0.000019885 0.000199784 2 6 0.001165899 -0.000014501 0.000199472 3 6 0.002399421 -0.000160820 0.000834540 4 6 -0.003522813 -0.000009627 -0.001041037 5 6 -0.003522321 -0.000006725 -0.001041063 6 6 0.002399823 0.000171989 0.000835018 7 1 0.000056139 -0.000007682 -0.000012012 8 1 0.000056024 0.000007936 -0.000012055 9 1 0.000270491 -0.000007607 0.000098860 10 1 -0.000239690 0.000000388 -0.000057843 11 1 -0.000239608 -0.000001532 -0.000057847 12 1 0.000206513 0.000028096 0.000082074 13 1 -0.000336673 -0.000001333 -0.000104427 14 1 -0.000336760 -0.000000199 -0.000104432 15 1 0.000206570 -0.000027121 0.000082042 16 1 0.000270627 0.000008852 0.000098926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522813 RMS 0.000950805 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279604 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22537 # 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 1.284064 0.736835 -0.265468 2 6 0 1.287490 -0.731051 -0.265587 3 6 0 0.678910 -1.505015 0.637772 4 6 0 -1.868088 -0.668113 -0.389115 5 6 0 -1.871114 0.659952 -0.389143 6 6 0 0.671947 1.507802 0.638064 7 1 0 1.830517 1.188946 -1.098767 8 1 0 1.836108 -1.180470 -1.098919 9 1 0 0.690748 -2.583932 0.593404 10 1 0 -1.494069 -1.261645 -1.212559 11 1 0 -1.499806 1.255147 -1.212614 12 1 0 0.124270 1.118729 1.485264 13 1 0 -2.241533 1.257382 0.431937 14 1 0 -2.235781 -1.267189 0.431992 15 1 0 0.129360 -1.118642 1.484996 16 1 0 0.678746 2.586770 0.593873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 C 2.491575 1.336206 0.000000 4 C 3.453293 3.158621 2.870905 0.000000 5 C 3.158537 3.453539 3.499179 1.328069 0.000000 6 C 1.336206 2.491574 3.012825 3.498783 2.870743 7 H 1.094259 2.162280 3.405759 4.199042 3.805979 8 H 2.162280 1.094259 2.111998 3.806232 4.199337 9 H 3.480974 2.127706 1.079894 3.344151 4.248684 10 H 3.550906 2.985859 2.864400 1.081772 2.124315 11 H 2.985911 3.551177 3.973565 2.124314 1.081772 12 H 2.134486 2.800044 2.812455 3.267352 2.775867 13 H 3.631416 4.110281 4.025195 2.126292 1.080882 14 H 4.109973 3.631459 2.931608 1.080882 2.126292 15 H 2.800047 2.134486 1.081239 2.775800 3.267674 16 H 2.127707 3.480973 4.092020 4.248163 3.343760 6 7 8 9 10 6 C 0.000000 7 H 2.111998 0.000000 8 H 3.405759 2.369423 0.000000 9 H 4.092021 4.289187 2.479015 0.000000 10 H 3.973194 4.131733 3.333104 3.127838 0.000000 11 H 2.864499 3.332926 4.132007 4.774804 2.516799 12 H 1.081239 3.097326 3.859367 3.850456 3.945054 13 H 2.931479 4.350786 4.991374 4.835291 3.099769 14 H 4.024665 4.991052 4.351034 3.213166 1.804083 15 H 2.812456 3.859369 3.097326 1.804762 3.151630 16 H 1.079894 2.479016 4.289188 5.170716 4.774371 11 12 13 14 15 11 H 0.000000 12 H 3.151949 0.000000 13 H 1.804083 2.593405 0.000000 14 H 3.099769 3.517361 2.524578 0.000000 15 H 3.945397 2.237377 3.517892 2.593217 0.000000 16 H 3.127731 1.804762 3.212713 4.834633 3.850455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896973 2.7629967 1.9242156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088086618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000126 0.000000 -0.000010 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745404898969E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 0.001089925 0.000013974 0.000178435 2 6 0.001089522 -0.000008941 0.000178186 3 6 0.001997519 -0.000072546 0.000675130 4 6 -0.003034151 -0.000010250 -0.000859340 5 6 -0.003033717 -0.000003837 -0.000859357 6 6 0.001998163 0.000081849 0.000675516 7 1 0.000056977 -0.000004049 -0.000006440 8 1 0.000056892 0.000004307 -0.000006473 9 1 0.000214004 -0.000002161 0.000079320 10 1 -0.000204827 0.000000989 -0.000044684 11 1 -0.000204751 -0.000001969 -0.000044684 12 1 0.000177435 0.000013609 0.000068444 13 1 -0.000297244 -0.000001705 -0.000090919 14 1 -0.000297321 0.000000354 -0.000090922 15 1 0.000177433 -0.000012772 0.000068416 16 1 0.000214139 0.000003146 0.000079373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034151 RMS 0.000812621 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247787 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48666 # 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 1.291563 0.736894 -0.264304 2 6 0 1.294986 -0.731075 -0.264424 3 6 0 0.691885 -1.505334 0.642171 4 6 0 -1.888206 -0.668112 -0.394666 5 6 0 -1.891229 0.659859 -0.394694 6 6 0 0.684927 1.508182 0.642466 7 1 0 1.835503 1.188752 -1.099437 8 1 0 1.841088 -1.180254 -1.099592 9 1 0 0.706857 -2.584291 0.599444 10 1 0 -1.509621 -1.261758 -1.215927 11 1 0 -1.515353 1.255185 -1.215982 12 1 0 0.137805 1.119466 1.490119 13 1 0 -2.264889 1.257283 0.424922 14 1 0 -2.259143 -1.267196 0.424977 15 1 0 0.142893 -1.119315 1.489848 16 1 0 0.694865 2.587205 0.599917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 C 2.491765 1.336085 0.000000 4 C 3.478788 3.186477 2.903935 0.000000 5 C 3.186393 3.479027 3.526418 1.327974 0.000000 6 C 1.336085 2.491765 3.013524 3.526034 2.903779 7 H 1.094300 2.162207 3.405754 4.220267 3.829480 8 H 2.162207 1.094301 2.111891 3.829731 4.220554 9 H 3.481122 2.127575 1.079907 3.375551 4.273508 10 H 3.570270 3.008787 2.891105 1.081763 2.124301 11 H 3.008837 3.570531 3.993131 2.124301 1.081763 12 H 2.134366 2.800356 2.813467 3.294324 2.807265 13 H 3.659808 4.135393 4.052377 2.126209 1.080884 14 H 4.135094 3.659854 2.968577 1.080884 2.126208 15 H 2.800358 2.134367 1.081184 2.807194 3.294634 16 H 2.127576 3.481122 4.092758 4.273001 3.375173 6 7 8 9 10 6 C 0.000000 7 H 2.111891 0.000000 8 H 3.405754 2.369013 0.000000 9 H 4.092758 4.289044 2.478815 0.000000 10 H 3.992773 4.148304 3.353719 3.155542 0.000000 11 H 2.891206 3.353540 4.148567 4.793284 2.516949 12 H 1.081184 3.097221 3.859597 3.851616 3.963196 13 H 2.968450 4.375109 5.012462 4.859982 3.099739 14 H 4.051861 5.012150 4.375359 3.249975 1.803989 15 H 2.813467 3.859598 3.097221 1.804724 3.173691 16 H 1.079907 2.478816 4.289044 5.171510 4.792865 11 12 13 14 15 11 H 0.000000 12 H 3.174009 0.000000 13 H 1.803989 2.631838 0.000000 14 H 3.099739 3.546272 2.524486 0.000000 15 H 3.963528 2.238787 3.546788 2.631653 0.000000 16 H 3.155444 1.804725 3.249532 4.859339 3.851615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853549 2.7129369 1.9003352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101026946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000175 0.000000 -0.000010 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741177326488E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-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 0.001007466 0.000009453 0.000160488 2 6 0.001007124 -0.000004800 0.000160294 3 6 0.001655993 -0.000018479 0.000538620 4 6 -0.002605691 -0.000010698 -0.000703679 5 6 -0.002605317 -0.000001404 -0.000703692 6 6 0.001656753 0.000026198 0.000538937 7 1 0.000057770 -0.000001682 -0.000001616 8 1 0.000057710 0.000001944 -0.000001640 9 1 0.000169646 0.000001000 0.000063112 10 1 -0.000173303 0.000001641 -0.000032566 11 1 -0.000173231 -0.000002472 -0.000032565 12 1 0.000149669 0.000004507 0.000055260 13 1 -0.000261960 -0.000002117 -0.000079670 14 1 -0.000262029 0.000000928 -0.000079674 15 1 0.000149629 -0.000003800 0.000055236 16 1 0.000169772 -0.000000219 0.000063155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605691 RMS 0.000693011 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261394 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74795 # 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 1.299652 0.736944 -0.263054 2 6 0 1.303072 -0.731088 -0.263176 3 6 0 0.704504 -1.505363 0.646255 4 6 0 -1.908469 -0.668119 -0.399981 5 6 0 -1.911489 0.659771 -0.400010 6 6 0 0.697553 1.508271 0.646552 7 1 0 1.841384 1.188698 -1.099706 8 1 0 1.846964 -1.180173 -1.099863 9 1 0 0.721887 -2.584354 0.605046 10 1 0 -1.524895 -1.261859 -1.218849 11 1 0 -1.530621 1.255213 -1.218905 12 1 0 0.151058 1.119645 1.494599 13 1 0 -2.289117 1.257175 0.417810 14 1 0 -2.283378 -1.267199 0.417865 15 1 0 0.156142 -1.119431 1.494326 16 1 0 0.709905 2.587337 0.605523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468036 0.000000 3 C 2.491784 1.335983 0.000000 4 C 3.504995 3.215070 2.936531 0.000000 5 C 3.214987 3.505226 3.553293 1.327894 0.000000 6 C 1.335983 2.491783 3.013642 3.552922 2.936382 7 H 1.094322 2.162207 3.405707 4.242497 3.854009 8 H 2.162207 1.094323 2.111845 3.854259 4.242777 9 H 3.481154 2.127483 1.079917 3.405996 4.297575 10 H 3.589822 3.031902 2.916869 1.081758 2.124291 11 H 3.031947 3.590073 4.011906 2.124291 1.081758 12 H 2.134262 2.800379 2.813656 3.320721 2.838155 13 H 3.689645 4.161821 4.079899 2.126131 1.080890 14 H 4.161531 3.689695 3.006047 1.080890 2.126131 15 H 2.800380 2.134262 1.081143 2.838080 3.321018 16 H 2.127483 3.481153 4.092907 4.297082 3.405630 6 7 8 9 10 6 C 0.000000 7 H 2.111846 0.000000 8 H 3.405707 2.368878 0.000000 9 H 4.092907 4.288983 2.478757 0.000000 10 H 4.011560 4.165484 3.374947 3.181764 0.000000 11 H 2.916972 3.374767 4.165737 4.810703 2.517078 12 H 1.081143 3.097158 3.859598 3.851852 3.980349 13 H 3.005922 4.400975 5.034994 4.884521 3.099713 14 H 4.079396 5.034690 4.401226 3.286571 1.803928 15 H 2.813657 3.859599 3.097158 1.804684 3.194916 16 H 1.079917 2.478758 4.288984 5.171705 4.810299 11 12 13 14 15 11 H 0.000000 12 H 3.195235 0.000000 13 H 1.803928 2.670738 0.000000 14 H 3.099712 3.575312 2.524380 0.000000 15 H 3.980669 2.239083 3.575812 2.670554 0.000000 16 H 3.181674 1.804684 3.286138 4.883892 3.851851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823216 2.6637709 1.8766758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165005489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737577043080E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-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 0.000922556 0.000005978 0.000145927 2 6 0.000922264 -0.000001717 0.000145779 3 6 0.001367529 0.000009484 0.000422243 4 6 -0.002231916 -0.000011233 -0.000571202 5 6 -0.002231601 0.000000863 -0.000571213 6 6 0.001368300 -0.000003102 0.000422505 7 1 0.000058220 -0.000000312 0.000002374 8 1 0.000058178 0.000000575 0.000002357 9 1 0.000134985 0.000002457 0.000049434 10 1 -0.000144980 0.000002433 -0.000021223 11 1 -0.000144914 -0.000003131 -0.000021221 12 1 0.000123957 -0.000000385 0.000043119 13 1 -0.000230759 -0.000002682 -0.000070722 14 1 -0.000230820 0.000001635 -0.000070726 15 1 0.000123901 0.000000971 0.000043098 16 1 0.000135102 -0.000001834 0.000049470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231916 RMS 0.000589841 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393754 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00925 # 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 1.308317 0.736988 -0.261694 2 6 0 1.311734 -0.731092 -0.261817 3 6 0 0.716750 -1.505207 0.649972 4 6 0 -1.928859 -0.668132 -0.405030 5 6 0 -1.931875 0.659689 -0.405059 6 6 0 0.709807 1.508171 0.650272 7 1 0 1.848278 1.188737 -1.099505 8 1 0 1.853855 -1.180181 -1.099663 9 1 0 0.735993 -2.584225 0.610150 10 1 0 -1.539682 -1.261948 -1.221196 11 1 0 -1.545402 1.255232 -1.221252 12 1 0 0.163816 1.119463 1.498568 13 1 0 -2.314341 1.257062 0.410547 14 1 0 -2.308608 -1.267201 0.410601 15 1 0 0.168893 -1.119189 1.498293 16 1 0 0.724022 2.587274 0.610630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 C 2.491691 1.335896 0.000000 4 C 3.531885 3.244366 2.968665 0.000000 5 C 3.244283 3.532108 3.579816 1.327824 0.000000 6 C 1.335896 2.491690 3.013385 3.579456 2.968523 7 H 1.094332 2.162254 3.405636 4.265796 3.879653 8 H 2.162254 1.094332 2.111841 3.879901 4.266069 9 H 3.481110 2.127418 1.079925 3.435613 4.321012 10 H 3.609361 3.054961 2.941416 1.081759 2.124284 11 H 3.055003 3.609601 4.029743 2.124284 1.081759 12 H 2.134172 2.800219 2.813315 3.346412 2.868294 13 H 3.721026 4.189660 4.107915 2.126060 1.080901 14 H 4.189379 3.721080 3.044132 1.080901 2.126060 15 H 2.800220 2.134172 1.081113 2.868214 3.346697 16 H 2.127418 3.481109 4.092676 4.320534 3.435258 6 7 8 9 10 6 C 0.000000 7 H 2.111841 0.000000 8 H 3.405636 2.368925 0.000000 9 H 4.092676 4.288979 2.478793 0.000000 10 H 4.029410 4.183173 3.396696 3.206390 0.000000 11 H 2.941521 3.396514 4.183416 4.827030 2.517186 12 H 1.081114 3.097127 3.859456 3.851491 3.996266 13 H 3.044010 4.428580 5.059125 4.909161 3.099692 14 H 4.107427 5.058829 4.428834 3.323246 1.803895 15 H 2.813316 3.859457 3.097126 1.804642 3.214845 16 H 1.079925 2.478794 4.288979 5.171513 4.826640 11 12 13 14 15 11 H 0.000000 12 H 3.215164 0.000000 13 H 1.803895 2.709980 0.000000 14 H 3.099692 3.604541 2.524269 0.000000 15 H 3.996574 2.238658 3.605026 2.709796 0.000000 16 H 3.206309 1.804642 3.322823 4.908547 3.851490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803977 2.6155877 1.8532031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8277501385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734515664745E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 0.000838432 0.000003311 0.000134014 2 6 0.000838188 0.000000559 0.000133906 3 6 0.001124848 0.000019687 0.000323734 4 6 -0.001907323 -0.000012124 -0.000459065 5 6 -0.001907064 0.000003258 -0.000459076 6 6 0.001125571 -0.000014429 0.000323958 7 1 0.000058162 0.000000354 0.000005552 8 1 0.000058134 -0.000000091 0.000005541 9 1 0.000107853 0.000002762 0.000037844 10 1 -0.000119738 0.000003496 -0.000010279 11 1 -0.000119677 -0.000004076 -0.000010275 12 1 0.000100765 -0.000002361 0.000032324 13 1 -0.000203375 -0.000003544 -0.000064175 14 1 -0.000203431 0.000002622 -0.000064179 15 1 0.000100702 0.000002838 0.000032303 16 1 0.000107953 -0.000002264 0.000037873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907323 RMS 0.000501159 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828408 at pt 72 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27054 # 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 1.317547 0.737028 -0.260201 2 6 0 1.320961 -0.731089 -0.260325 3 6 0 0.728601 -1.504957 0.653270 4 6 0 -1.949351 -0.668149 -0.409780 5 6 0 -1.952365 0.659611 -0.409809 6 6 0 0.721665 1.507977 0.653573 7 1 0 1.856298 1.188825 -1.098767 8 1 0 1.861872 -1.180233 -1.098927 9 1 0 0.749300 -2.584000 0.614682 10 1 0 -1.553715 -1.262025 -1.222800 11 1 0 -1.559430 1.255241 -1.222856 12 1 0 0.175876 1.119103 1.501896 13 1 0 -2.340739 1.256946 0.403049 14 1 0 -2.335012 -1.267205 0.403103 15 1 0 0.180944 -1.118771 1.501618 16 1 0 0.737341 2.587111 0.615166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 C 2.491543 1.335821 0.000000 4 C 3.559427 3.274331 3.000292 0.000000 5 C 3.274247 3.559642 3.605977 1.327764 0.000000 6 C 1.335822 2.491542 3.012942 3.605631 3.000157 7 H 1.094334 2.162323 3.405554 4.290225 3.906487 8 H 2.162323 1.094334 2.111858 3.906735 4.290491 9 H 3.481027 2.127372 1.079931 3.464494 4.343913 10 H 3.628630 3.077664 2.964393 1.081767 2.124280 11 H 3.077701 3.628860 4.046435 2.124279 1.081766 12 H 2.134099 2.799974 2.812714 3.371256 2.897440 13 H 3.754100 4.219052 4.136613 2.125998 1.080917 14 H 4.218780 3.754157 3.082991 1.080917 2.125998 15 H 2.799975 2.134099 1.081093 2.897354 3.371528 16 H 2.127372 3.481027 4.092254 4.343449 3.464152 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405554 2.369065 0.000000 9 H 4.092254 4.289005 2.478877 0.000000 10 H 4.046115 4.201220 3.418811 3.229216 0.000000 11 H 2.964500 3.418627 4.201452 4.842164 2.517273 12 H 1.081093 3.097116 3.859250 3.850835 4.010640 13 H 3.082872 4.458162 5.085048 4.934166 3.099679 14 H 4.136139 5.084760 4.458418 3.360311 1.803888 15 H 2.812714 3.859250 3.097116 1.804600 3.232959 16 H 1.079931 2.478878 4.289005 5.171124 4.841788 11 12 13 14 15 11 H 0.000000 12 H 3.233280 0.000000 13 H 1.803888 2.749513 0.000000 14 H 3.099678 3.634057 2.524158 0.000000 15 H 4.010935 2.237879 3.634525 2.749328 0.000000 16 H 3.229143 1.804600 3.359897 4.933566 3.850835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794184 2.5684720 1.8298960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5437511100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731915316391E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-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 0.000757710 0.000001318 0.000123764 2 6 0.000757509 0.000002176 0.000123689 3 6 0.000921192 0.000019672 0.000241124 4 6 -0.001626627 -0.000013708 -0.000364551 5 6 -0.001626423 0.000006142 -0.000364563 6 6 0.000921833 -0.000015357 0.000241316 7 1 0.000057542 0.000000579 0.000008028 8 1 0.000057527 -0.000000320 0.000008025 9 1 0.000086453 0.000002419 0.000028127 10 1 -0.000097526 0.000005028 0.000000793 11 1 -0.000097465 -0.000005504 0.000000797 12 1 0.000080305 -0.000002616 0.000022926 13 1 -0.000179378 -0.000004911 -0.000060262 14 1 -0.000179432 0.000004101 -0.000060267 15 1 0.000080242 0.000002999 0.000022904 16 1 0.000086539 -0.000002020 0.000028151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626627 RMS 0.000425224 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977319 at pt 13 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53182 # 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 1.327336 0.737065 -0.258559 2 6 0 1.330748 -0.731081 -0.258684 3 6 0 0.740020 -1.504686 0.656097 4 6 0 -1.969915 -0.668171 -0.414189 5 6 0 -1.972925 0.659537 -0.414218 6 6 0 0.733093 1.507759 0.656402 7 1 0 1.865554 1.188930 -1.097432 8 1 0 1.871126 -1.180296 -1.097591 9 1 0 0.761891 -2.583750 0.618577 10 1 0 -1.566656 -1.262089 -1.223446 11 1 0 -1.572365 1.255242 -1.223502 12 1 0 0.187038 1.118704 1.504453 13 1 0 -2.368547 1.256830 0.395195 14 1 0 -2.362826 -1.267216 0.395250 15 1 0 0.192096 -1.118318 1.504171 16 1 0 0.749944 2.586919 0.619064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 C 2.491382 1.335757 0.000000 4 C 3.587585 3.304922 3.031339 0.000000 5 C 3.304839 3.587794 3.631736 1.327712 0.000000 6 C 1.335757 2.491381 3.012454 3.631403 3.031211 7 H 1.094334 2.162396 3.405474 4.315838 3.934584 8 H 2.162396 1.094334 2.111883 3.934832 4.316099 9 H 3.480934 2.127337 1.079937 3.492679 4.366325 10 H 3.647302 3.099626 2.985346 1.081782 2.124277 11 H 3.099659 3.647522 4.061677 2.124276 1.081782 12 H 2.134043 2.799719 2.812058 3.395078 2.925332 13 H 3.789077 4.250192 4.166201 2.125944 1.080937 14 H 4.249930 3.789137 3.122834 1.080937 2.125944 15 H 2.799720 2.134043 1.081079 2.925240 3.395335 16 H 2.127338 3.480934 4.091785 4.365874 3.492347 6 7 8 9 10 6 C 0.000000 7 H 2.111883 0.000000 8 H 3.405474 2.369232 0.000000 9 H 4.091785 4.289040 2.478975 0.000000 10 H 4.061371 4.219412 3.441057 3.249917 0.000000 11 H 2.985455 3.440868 4.219636 4.855910 2.517337 12 H 1.081079 3.097120 3.859040 3.850116 4.023064 13 H 3.122718 4.490006 5.113005 4.959797 3.099674 14 H 4.165742 5.112724 4.490265 3.398087 1.803909 15 H 2.812058 3.859040 3.097120 1.804559 3.248657 16 H 1.079937 2.478975 4.289040 5.170683 4.855548 11 12 13 14 15 11 H 0.000000 12 H 3.248981 0.000000 13 H 1.803909 2.789363 0.000000 14 H 3.099674 3.663980 2.524052 0.000000 15 H 4.023345 2.237027 3.664430 2.789176 0.000000 16 H 3.249852 1.804559 3.397682 4.959213 3.850116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792866 2.5225128 1.8067574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2647380237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729707265441E-01 A.U. after 10 cycles NFock= 9 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 0.000682224 -0.000000022 0.000114377 2 6 0.000682069 0.000003164 0.000114337 3 6 0.000750619 0.000015310 0.000172488 4 6 -0.001384928 -0.000016468 -0.000285149 5 6 -0.001384779 0.000010023 -0.000285165 6 6 0.000751176 -0.000011785 0.000172660 7 1 0.000056380 0.000000562 0.000009990 8 1 0.000056376 -0.000000308 0.000009993 9 1 0.000069397 0.000001835 0.000020154 10 1 -0.000078433 0.000007338 0.000012747 11 1 -0.000078369 -0.000007724 0.000012752 12 1 0.000062620 -0.000002077 0.000014790 13 1 -0.000158159 -0.000007109 -0.000059453 14 1 -0.000158217 0.000006396 -0.000059459 15 1 0.000062558 0.000002378 0.000014766 16 1 0.000069466 -0.000001514 0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384928 RMS 0.000360507 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006560467 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79310 # 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 1.337682 0.737100 -0.256761 2 6 0 1.341092 -0.731068 -0.256886 3 6 0 0.750955 -1.504437 0.658395 4 6 0 -1.990498 -0.668197 -0.418208 5 6 0 -1.993505 0.659467 -0.418237 6 6 0 0.744036 1.507562 0.658702 7 1 0 1.876152 1.189030 -1.095438 8 1 0 1.881724 -1.180349 -1.095596 9 1 0 0.773801 -2.583519 0.621782 10 1 0 -1.578071 -1.262137 -1.222850 11 1 0 -1.583775 1.255234 -1.222907 12 1 0 0.197096 1.118349 1.506101 13 1 0 -2.398065 1.256714 0.386816 14 1 0 -2.392350 -1.267234 0.386871 15 1 0 0.202143 -1.117915 1.505814 16 1 0 0.761866 2.586744 0.622273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 C 2.491234 1.335702 0.000000 4 C 3.616311 3.336086 3.061689 0.000000 5 C 3.336002 3.616513 3.657005 1.327667 0.000000 6 C 1.335702 2.491234 3.012008 3.656685 3.061568 7 H 1.094335 2.162460 3.405402 4.342685 3.963998 8 H 2.162460 1.094335 2.111908 3.964247 4.342941 9 H 3.480849 2.127310 1.079944 3.520141 4.388232 10 H 3.664955 3.120359 3.003691 1.081808 2.124276 11 H 3.120386 3.665166 4.075051 2.124276 1.081808 12 H 2.134003 2.799500 2.811472 3.417643 2.951675 13 H 3.826225 4.283332 4.196909 2.125901 1.080964 14 H 4.283078 3.826289 3.163915 1.080964 2.125901 15 H 2.799500 2.134003 1.081071 2.951573 3.417884 16 H 2.127310 3.480848 4.091356 4.387796 3.519819 6 7 8 9 10 6 C 0.000000 7 H 2.111908 0.000000 8 H 3.405402 2.369385 0.000000 9 H 4.091356 4.289073 2.479066 0.000000 10 H 4.074759 4.237465 3.463101 3.268031 0.000000 11 H 3.003802 3.462907 4.237682 4.867963 2.517377 12 H 1.081071 3.097132 3.858862 3.849472 4.033003 13 H 3.163803 4.524443 5.143288 4.986315 3.099681 14 H 4.196464 5.143013 4.524706 3.436903 1.803961 15 H 2.811473 3.858862 3.097132 1.804522 3.261223 16 H 1.079944 2.479066 4.289073 5.170277 4.867615 11 12 13 14 15 11 H 0.000000 12 H 3.261552 0.000000 13 H 1.803961 2.829630 0.000000 14 H 3.099681 3.694444 2.523955 0.000000 15 H 4.033268 2.236270 3.694875 2.829439 0.000000 16 H 3.267972 1.804522 3.436508 4.985744 3.849472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799895 2.4778171 1.7838230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9914248319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727830649654E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-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 0.000613067 -0.000000658 0.000105512 2 6 0.000612958 0.000003476 0.000105503 3 6 0.000608137 0.000010417 0.000115811 4 6 -0.001177799 -0.000021162 -0.000218595 5 6 -0.001177710 0.000015678 -0.000218613 6 6 0.000608615 -0.000007549 0.000115969 7 1 0.000054718 0.000000415 0.000011674 8 1 0.000054722 -0.000000169 0.000011684 9 1 0.000055661 0.000001279 0.000013764 10 1 -0.000062784 0.000010920 0.000026691 11 1 -0.000062710 -0.000011233 0.000026698 12 1 0.000047643 -0.000001320 0.000007667 13 1 -0.000138875 -0.000010642 -0.000062588 14 1 -0.000138943 0.000010018 -0.000062595 15 1 0.000047586 0.000001550 0.000007640 16 1 0.000055717 -0.000001019 0.000013778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177799 RMS 0.000305685 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011449873 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05435 # 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 1.348579 0.737133 -0.254809 2 6 0 1.351988 -0.731052 -0.254934 3 6 0 0.761332 -1.504229 0.660105 4 6 0 -2.011027 -0.668225 -0.421775 5 6 0 -2.014031 0.659400 -0.421805 6 6 0 0.754422 1.507403 0.660416 7 1 0 1.888191 1.189117 -1.092727 8 1 0 1.893765 -1.180382 -1.092883 9 1 0 0.785019 -2.583325 0.624262 10 1 0 -1.587426 -1.262166 -1.220646 11 1 0 -1.593124 1.255216 -1.220703 12 1 0 0.205839 1.118072 1.506695 13 1 0 -2.429649 1.256600 0.377680 14 1 0 -2.423940 -1.267264 0.377735 15 1 0 0.210872 -1.117595 1.506403 16 1 0 0.773094 2.586604 0.624755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 C 2.491111 1.335655 0.000000 4 C 3.645526 3.367737 3.091172 0.000000 5 C 3.367651 3.645722 3.681638 1.327629 0.000000 6 C 1.335655 2.491110 3.011640 3.681331 3.091058 7 H 1.094338 2.162512 3.405341 4.370788 3.994755 8 H 2.162512 1.094338 2.111930 3.995008 4.371042 9 H 3.480778 2.127289 1.079951 3.546783 4.409558 10 H 3.681055 3.139241 3.018689 1.081849 2.124278 11 H 3.139264 3.681257 4.086005 2.124277 1.081849 12 H 2.133980 2.799332 2.811005 3.438655 2.976124 13 H 3.865863 4.318766 4.228984 2.125870 1.081000 14 H 4.318521 3.865932 3.206532 1.081000 2.125870 15 H 2.799332 2.133980 1.081070 2.976010 3.438879 16 H 2.127289 3.480777 4.091002 4.409134 3.546472 6 7 8 9 10 6 C 0.000000 7 H 2.111930 0.000000 8 H 3.405340 2.369505 0.000000 9 H 4.091002 4.289098 2.479144 0.000000 10 H 4.085726 4.255004 3.484494 3.282932 0.000000 11 H 3.018804 3.484292 4.255216 4.877894 2.517388 12 H 1.081069 3.097152 3.858729 3.848959 4.039768 13 H 3.206423 4.561841 5.176229 5.013973 3.099704 14 H 4.228554 5.175958 4.562109 3.477098 1.804052 15 H 2.811006 3.858729 3.097152 1.804490 3.269797 16 H 1.079951 2.479144 4.289098 5.169943 4.877560 11 12 13 14 15 11 H 0.000000 12 H 3.270134 0.000000 13 H 1.804052 2.870482 0.000000 14 H 3.099704 3.725603 2.523871 0.000000 15 H 4.040017 2.235673 3.726013 2.870284 0.000000 16 H 3.282879 1.804489 3.476711 5.013417 3.848959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815962 2.4345266 1.7611653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7251052699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000363 -0.000001 -0.000039 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231271685E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-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 0.000550717 -0.000000459 0.000097297 2 6 0.000550654 0.000002982 0.000097321 3 6 0.000489660 0.000006957 0.000068984 4 6 -0.001001332 -0.000028941 -0.000162890 5 6 -0.001001307 0.000024276 -0.000162909 6 6 0.000490080 -0.000004635 0.000069135 7 1 0.000052588 0.000000172 0.000013354 8 1 0.000052600 0.000000064 0.000013372 9 1 0.000044519 0.000000884 0.000008737 10 1 -0.000051290 0.000016539 0.000044240 11 1 -0.000051197 -0.000016799 0.000044249 12 1 0.000035266 -0.000000595 0.000001240 13 1 -0.000120322 -0.000016291 -0.000071037 14 1 -0.000120411 0.000015752 -0.000071044 15 1 0.000035212 0.000000767 0.000001206 16 1 0.000044563 -0.000000675 0.000008746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001332 RMS 0.000259671 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020476169 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31559 # 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 1.360006 0.737166 -0.252716 2 6 0 1.363415 -0.731032 -0.252840 3 6 0 0.771055 -1.504062 0.661165 4 6 0 -2.031387 -0.668256 -0.424818 5 6 0 -2.034389 0.659336 -0.424847 6 6 0 0.764154 1.507282 0.661478 7 1 0 1.901745 1.189191 -1.089245 8 1 0 1.907325 -1.180395 -1.089395 9 1 0 0.795490 -2.583172 0.625983 10 1 0 -1.594077 -1.262172 -1.216370 11 1 0 -1.599769 1.255188 -1.216427 12 1 0 0.213045 1.117870 1.506084 13 1 0 -2.463689 1.256489 0.367478 14 1 0 -2.457985 -1.267308 0.367534 15 1 0 0.218063 -1.117356 1.505784 16 1 0 0.783576 2.586499 0.626478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 C 2.491012 1.335616 0.000000 4 C 3.675103 3.399735 3.119553 0.000000 5 C 3.399648 3.675293 3.705432 1.327596 0.000000 6 C 1.335616 2.491012 3.011351 3.705139 3.119448 7 H 1.094344 2.162551 3.405291 4.400126 4.026825 8 H 2.162551 1.094344 2.111949 4.027084 4.400379 9 H 3.480723 2.127273 1.079960 3.572439 4.430160 10 H 3.694941 3.155512 3.029438 1.081911 2.124283 11 H 3.155528 3.695136 4.093851 2.124283 1.081911 12 H 2.133972 2.799215 2.810657 3.457760 2.998284 13 H 3.908323 4.356806 4.262682 2.125855 1.081050 14 H 4.356568 3.908395 3.250996 1.081050 2.125855 15 H 2.799215 2.133971 1.081074 2.998156 3.457964 16 H 2.127273 3.480722 4.090727 4.429748 3.572137 6 7 8 9 10 6 C 0.000000 7 H 2.111949 0.000000 8 H 3.405291 2.369593 0.000000 9 H 4.090727 4.289117 2.479210 0.000000 10 H 4.093585 4.271547 3.504657 3.293833 0.000000 11 H 3.029556 3.504445 4.271757 4.885156 2.517367 12 H 1.081074 3.097181 3.858642 3.848575 4.042530 13 H 3.250893 4.602564 5.212163 5.043021 3.099751 14 H 4.262268 5.211895 4.602839 3.519005 1.804194 15 H 2.810657 3.858642 3.097181 1.804462 3.273369 16 H 1.079960 2.479210 4.289117 5.169685 4.884833 11 12 13 14 15 11 H 0.000000 12 H 3.273717 0.000000 13 H 1.804194 2.912138 0.000000 14 H 3.099750 3.757629 2.523803 0.000000 15 H 4.042761 2.235232 3.758015 2.911930 0.000000 16 H 3.293786 1.804462 3.518627 5.042480 3.848575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842392 2.3928389 1.7388981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677245771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000384 -0.000001 -0.000044 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860417032E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-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 0.000495241 0.000000721 0.000090170 2 6 0.000495223 0.000001535 0.000090223 3 6 0.000391899 0.000005642 0.000029938 4 6 -0.000852127 -0.000041492 -0.000116306 5 6 -0.000852188 0.000037521 -0.000116329 6 6 0.000392275 -0.000003766 0.000030085 7 1 0.000050010 -0.000000189 0.000015320 8 1 0.000050026 0.000000414 0.000015350 9 1 0.000035467 0.000000687 0.000004814 10 1 -0.000045239 0.000025315 0.000067611 11 1 -0.000045111 -0.000025546 0.000067622 12 1 0.000025365 0.000000061 -0.000004830 13 1 -0.000100767 -0.000025191 -0.000086804 14 1 -0.000100892 0.000024742 -0.000086813 15 1 0.000025316 0.000000064 -0.000004873 16 1 0.000035502 -0.000000519 0.000004820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852188 RMS 0.000221697 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036647938 at pt 18 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57679 # 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 1.371911 0.737198 -0.250500 2 6 0 1.375319 -0.731010 -0.250623 3 6 0 0.780008 -1.503929 0.661509 4 6 0 -2.051419 -0.668289 -0.427255 5 6 0 -2.054418 0.659275 -0.427286 6 6 0 0.773116 1.507192 0.661826 7 1 0 1.916841 1.189254 -1.084948 8 1 0 1.922428 -1.180391 -1.085091 9 1 0 0.805131 -2.583051 0.626916 10 1 0 -1.597319 -1.262152 -1.209462 11 1 0 -1.603006 1.255149 -1.209520 12 1 0 0.218501 1.117726 1.504124 13 1 0 -2.500545 1.256380 0.355822 14 1 0 -2.494847 -1.267367 0.355878 15 1 0 0.223501 -1.117184 1.503813 16 1 0 0.793225 2.586425 0.627413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 C 2.490935 1.335584 0.000000 4 C 3.704837 3.431861 3.146535 0.000000 5 C 3.431771 3.705023 3.728122 1.327567 0.000000 6 C 1.335584 2.490935 3.011129 3.727843 3.146438 7 H 1.094353 2.162581 3.405251 4.430588 4.060085 8 H 2.162581 1.094353 2.111968 4.060352 4.430845 9 H 3.480683 2.127263 1.079969 3.596869 4.449836 10 H 3.705851 3.168290 3.034909 1.082002 2.124294 11 H 3.168299 3.706039 4.097806 2.124293 1.082002 12 H 2.133978 2.799141 2.810403 3.474567 3.017728 13 H 3.953871 4.397706 4.298230 2.125858 1.081120 14 H 4.397475 3.953948 3.297582 1.081120 2.125858 15 H 2.799141 2.133978 1.081087 3.017581 3.474747 16 H 2.127263 3.480682 4.090517 4.449436 3.596576 6 7 8 9 10 6 C 0.000000 7 H 2.111968 0.000000 8 H 3.405251 2.369652 0.000000 9 H 4.090517 4.289134 2.479269 0.000000 10 H 4.097554 4.286515 3.522893 3.299822 0.000000 11 H 3.035032 3.522667 4.286726 4.889110 2.517307 12 H 1.081086 3.097220 3.858593 3.848296 4.040368 13 H 3.297485 4.646894 5.251360 5.073679 3.099829 14 H 4.297832 5.251091 4.647179 3.562911 1.804404 15 H 2.810403 3.858593 3.097220 1.804441 3.270820 16 H 1.079969 2.479270 4.289134 5.169489 4.888799 11 12 13 14 15 11 H 0.000000 12 H 3.271183 0.000000 13 H 1.804404 2.954833 0.000000 14 H 3.099828 3.790699 2.523754 0.000000 15 H 4.040578 2.234916 3.791058 2.954611 0.000000 16 H 3.299779 1.804440 3.562542 5.073151 3.848296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880859 2.3530226 1.7171796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219121161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000401 -0.000001 -0.000046 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673764847E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-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 0.000446470 0.000003056 0.000084641 2 6 0.000446500 -0.000001040 0.000084730 3 6 0.000312206 0.000006553 -0.000003166 4 6 -0.000727280 -0.000060967 -0.000077402 5 6 -0.000727451 0.000057575 -0.000077429 6 6 0.000312558 -0.000005035 -0.000003015 7 1 0.000046980 -0.000000708 0.000017826 8 1 0.000046998 0.000000923 0.000017873 9 1 0.000028141 0.000000680 0.000001752 10 1 -0.000046632 0.000038684 0.000099452 11 1 -0.000046448 -0.000038920 0.000099465 12 1 0.000017822 0.000000711 -0.000010851 13 1 -0.000077814 -0.000038794 -0.000112355 14 1 -0.000077996 0.000038450 -0.000112367 15 1 0.000017778 -0.000000624 -0.000010909 16 1 0.000028168 -0.000000543 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727451 RMS 0.000191510 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064377920 at pt 18 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83795 # 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 1.384192 0.737229 -0.248189 2 6 0 1.387602 -0.730985 -0.248309 3 6 0 0.788071 -1.503824 0.661085 4 6 0 -2.070910 -0.668322 -0.429013 5 6 0 -2.073906 0.659218 -0.429044 6 6 0 0.781189 1.507125 0.661406 7 1 0 1.933408 1.189310 -1.079824 8 1 0 1.939010 -1.180373 -1.079954 9 1 0 0.813843 -2.582957 0.627038 10 1 0 -1.596488 -1.262101 -1.199309 11 1 0 -1.602171 1.255096 -1.199367 12 1 0 0.222037 1.117623 1.500709 13 1 0 -2.540436 1.256275 0.342254 14 1 0 -2.534741 -1.267443 0.342311 15 1 0 0.227014 -1.117061 1.500384 16 1 0 0.801944 2.586373 0.627535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 C 2.490875 1.335559 0.000000 4 C 3.734435 3.463797 3.171774 0.000000 5 C 3.463703 3.734618 3.749406 1.327543 0.000000 6 C 1.335559 2.490875 3.010957 3.749140 3.171686 7 H 1.094364 2.162604 3.405222 4.461941 4.094274 8 H 2.162604 1.094364 2.111990 4.094555 4.462205 9 H 3.480655 2.127260 1.079978 3.619789 4.468344 10 H 3.713005 3.176678 3.034076 1.082129 2.124312 11 H 3.176679 3.713189 4.097094 2.124311 1.082129 12 H 2.133998 2.799100 2.810222 3.488701 3.034046 13 H 4.002591 4.441559 4.335753 2.125884 1.081216 14 H 4.441333 4.002674 3.346427 1.081216 2.125884 15 H 2.799100 2.133998 1.081107 3.033875 3.488853 16 H 2.127260 3.480655 4.090358 4.467955 3.619503 6 7 8 9 10 6 C 0.000000 7 H 2.111989 0.000000 8 H 3.405222 2.369690 0.000000 9 H 4.090358 4.289150 2.479328 0.000000 10 H 4.096855 4.299286 3.538456 3.299985 0.000000 11 H 3.034205 3.538211 4.299504 4.889124 2.517203 12 H 1.081107 3.097270 3.858576 3.848094 4.032396 13 H 3.346337 4.694898 5.293899 5.106074 3.099946 14 H 4.335371 5.293625 4.695197 3.608969 1.804699 15 H 2.810222 3.858575 3.097270 1.804426 3.261064 16 H 1.079978 2.479328 4.289150 5.169344 4.888822 11 12 13 14 15 11 H 0.000000 12 H 3.261448 0.000000 13 H 1.804699 2.998749 0.000000 14 H 3.099946 3.824951 2.523725 0.000000 15 H 4.032580 2.234690 3.825280 2.998506 0.000000 16 H 3.299945 1.804425 3.608607 5.105558 3.848094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933020 2.3154098 1.6962091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908633053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000415 -0.000001 -0.000046 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630637892E-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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-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 0.000404144 0.000006567 0.000081049 2 6 0.000404230 -0.000004768 0.000081179 3 6 0.000248391 0.000009476 -0.000031718 4 6 -0.000624275 -0.000089434 -0.000045032 5 6 -0.000624589 0.000086521 -0.000045059 6 6 0.000248733 -0.000008238 -0.000031557 7 1 0.000043526 -0.000001412 0.000021006 8 1 0.000043541 0.000001615 0.000021078 9 1 0.000022264 0.000000829 -0.000000655 10 1 -0.000057998 0.000058031 0.000141960 11 1 -0.000057730 -0.000058316 0.000141975 12 1 0.000012480 0.000001414 -0.000016990 13 1 -0.000048591 -0.000058494 -0.000149748 14 1 -0.000048858 0.000058282 -0.000149761 15 1 0.000012445 -0.000001356 -0.000017071 16 1 0.000022287 -0.000000718 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624589 RMS 0.000169670 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106047912 at pt 27 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09907 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396698 0.737261 -0.245816 2 6 0 1.400112 -0.730959 -0.245933 3 6 0 0.795145 -1.503741 0.659876 4 6 0 -2.089622 -0.668355 -0.430043 5 6 0 -2.092616 0.659164 -0.430074 6 6 0 0.788274 1.507076 0.660202 7 1 0 1.951256 1.189362 -1.073906 8 1 0 1.956877 -1.180345 -1.074020 9 1 0 0.821543 -2.582885 0.626352 10 1 0 -1.591161 -1.262014 -1.185338 11 1 0 -1.596839 1.255029 -1.185397 12 1 0 0.223584 1.117548 1.495813 13 1 0 -2.583290 1.256173 0.326307 14 1 0 -2.577600 -1.267537 0.326365 15 1 0 0.228533 -1.116975 1.495470 16 1 0 0.809650 2.586337 0.626848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 C 2.490830 1.335539 0.000000 4 C 3.763526 3.495148 3.194946 0.000000 5 C 3.495049 3.763708 3.768994 1.327522 0.000000 6 C 1.335539 2.490829 3.010825 3.768742 3.194868 7 H 1.094377 2.162621 3.405201 4.493814 4.128986 8 H 2.162622 1.094378 2.112014 4.129285 4.494091 9 H 3.480639 2.127264 1.079988 3.640917 4.485448 10 H 3.715791 3.179971 3.026170 1.082296 2.124336 11 H 3.179962 3.715973 4.091141 2.124336 1.082296 12 H 2.134031 2.799085 2.810094 3.499899 3.046955 13 H 4.054246 4.488168 4.375183 2.125932 1.081339 14 H 4.487945 4.054335 3.397416 1.081339 2.125932 15 H 2.799085 2.134031 1.081135 3.046753 3.500017 16 H 2.127264 3.480639 4.090237 4.485067 3.640636 6 7 8 9 10 6 C 0.000000 7 H 2.112013 0.000000 8 H 3.405201 2.369713 0.000000 9 H 4.090237 4.289169 2.479389 0.000000 10 H 4.090915 4.309336 3.550723 3.293640 0.000000 11 H 3.026305 3.550453 4.309565 4.884731 2.517050 12 H 1.081135 3.097332 3.858582 3.847951 4.017983 13 H 3.397335 4.746280 5.339537 5.140164 3.100107 14 H 4.374818 5.339255 4.746595 3.657090 1.805087 15 H 2.810094 3.858582 3.097332 1.804416 3.243309 16 H 1.079988 2.479389 4.289169 5.169236 4.884436 11 12 13 14 15 11 H 0.000000 12 H 3.243721 0.000000 13 H 1.805087 3.043929 0.000000 14 H 3.100106 3.860424 2.523717 0.000000 15 H 4.018138 2.234529 3.860716 3.043659 0.000000 16 H 3.293600 1.804416 3.656734 5.139660 3.847951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000059 2.2803389 1.6762013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778739615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693968642E-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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 0.000367963 0.000011030 0.000079359 2 6 0.000368102 -0.000009428 0.000079536 3 6 0.000198517 0.000013920 -0.000056466 4 6 -0.000540816 -0.000127569 -0.000018348 5 6 -0.000541315 0.000125045 -0.000018376 6 6 0.000198863 -0.000012889 -0.000056287 7 1 0.000039761 -0.000002265 0.000024745 8 1 0.000039769 0.000002459 0.000024849 9 1 0.000017626 0.000001091 -0.000002551 10 1 -0.000081480 0.000083804 0.000195039 11 1 -0.000081099 -0.000084192 0.000195059 12 1 0.000009079 0.000002177 -0.000023149 13 1 -0.000010645 -0.000084735 -0.000198787 14 1 -0.000011028 0.000084694 -0.000198803 15 1 0.000009057 -0.000002142 -0.000023262 16 1 0.000017645 -0.000000999 -0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541315 RMS 0.000157508 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169502742 at pt 187 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36017 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409243 0.737292 -0.243418 2 6 0 1.412662 -0.730933 -0.243530 3 6 0 0.801199 -1.503675 0.657919 4 6 0 -2.107352 -0.668387 -0.430349 5 6 0 -2.110344 0.659113 -0.430380 6 6 0 0.794338 1.507041 0.658250 7 1 0 1.970062 1.189409 -1.067292 8 1 0 1.975710 -1.180308 -1.067384 9 1 0 0.828208 -2.582831 0.624906 10 1 0 -1.581372 -1.261890 -1.167167 11 1 0 -1.587045 1.254946 -1.167226 12 1 0 0.223237 1.117494 1.489529 13 1 0 -2.628653 1.256077 0.307588 14 1 0 -2.622967 -1.267646 0.307646 15 1 0 0.228152 -1.116919 1.489163 16 1 0 0.816318 2.586316 0.625399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 C 2.490795 1.335525 0.000000 4 C 3.791744 3.525523 3.215852 0.000000 5 C 3.525416 3.791927 3.786704 1.327504 0.000000 6 C 1.335525 2.490795 3.010724 3.786468 3.215785 7 H 1.094393 2.162636 3.405187 4.525749 4.163722 8 H 2.162636 1.094393 2.112040 4.164045 4.526045 9 H 3.480633 2.127274 1.079999 3.660078 4.500991 10 H 3.714003 3.177933 3.010987 1.082498 2.124364 11 H 3.177913 3.714185 4.079811 2.124364 1.082498 12 H 2.134074 2.799091 2.810008 3.508126 3.056429 13 H 4.108205 4.536978 4.416203 2.125998 1.081483 14 H 4.536757 4.108303 3.450117 1.081483 2.125998 15 H 2.799091 2.134074 1.081170 3.056188 3.508204 16 H 2.127274 3.480633 4.090148 4.500616 3.659799 6 7 8 9 10 6 C 0.000000 7 H 2.112039 0.000000 8 H 3.405186 2.369724 0.000000 9 H 4.090148 4.289191 2.479451 0.000000 10 H 4.079598 4.316425 3.559416 3.280622 0.000000 11 H 3.011129 3.559113 4.316672 4.875830 2.516843 12 H 1.081170 3.097402 3.858609 3.847853 3.997013 13 H 3.450045 4.800304 5.387641 5.175692 3.100300 14 H 4.415856 5.387345 4.800642 3.706881 1.805554 15 H 2.810008 3.858608 3.097403 1.804413 3.217372 16 H 1.079999 2.479451 4.289191 5.169161 4.875541 11 12 13 14 15 11 H 0.000000 12 H 3.217819 0.000000 13 H 1.805554 3.090220 0.000000 14 H 3.100299 3.897001 2.523729 0.000000 15 H 3.997135 2.234419 3.897251 3.089916 0.000000 16 H 3.280579 1.804412 3.706530 5.175198 3.847853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082208 2.2480395 1.6573289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854281759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831272292E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-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 0.000337560 0.000015853 0.000079048 2 6 0.000337771 -0.000014428 0.000079292 3 6 0.000160721 0.000019039 -0.000077402 4 6 -0.000474678 -0.000173050 0.000003197 5 6 -0.000475384 0.000170836 0.000003175 6 6 0.000161089 -0.000018155 -0.000077193 7 1 0.000035925 -0.000003165 0.000028606 8 1 0.000035929 0.000003353 0.000028757 9 1 0.000014051 0.000001395 -0.000004033 10 1 -0.000117204 0.000114442 0.000254349 11 1 -0.000116688 -0.000114990 0.000254375 12 1 0.000007214 0.000002931 -0.000028881 13 1 0.000036475 -0.000115940 -0.000255088 14 1 0.000035954 0.000116110 -0.000255108 15 1 0.000007201 -0.000002915 -0.000029040 16 1 0.000014062 -0.000001317 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475384 RMS 0.000155802 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248213432 at pt 182 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62129 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421654 0.737322 -0.241028 2 6 0 1.425082 -0.730908 -0.241131 3 6 0 0.806300 -1.503625 0.655314 4 6 0 -2.124009 -0.668418 -0.430002 5 6 0 -2.126998 0.659067 -0.430032 6 6 0 0.799451 1.507016 0.655651 7 1 0 1.989433 1.189453 -1.060133 8 1 0 1.995123 -1.180267 -1.060191 9 1 0 0.833906 -2.582793 0.622804 10 1 0 -1.567740 -1.261732 -1.144720 11 1 0 -1.573408 1.254846 -1.144778 12 1 0 0.221284 1.117459 1.482078 13 1 0 -2.675714 1.255985 0.285877 14 1 0 -2.670032 -1.267769 0.285934 15 1 0 0.226154 -1.116889 1.481680 16 1 0 0.822016 2.586306 0.623291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 C 2.490770 1.335514 0.000000 4 C 3.818840 3.554662 3.234531 0.000000 5 C 3.554543 3.819029 3.802558 1.327488 0.000000 6 C 1.335514 2.490770 3.010649 3.802338 3.234476 7 H 1.094408 2.162647 3.405178 4.557319 4.198017 8 H 2.162647 1.094409 2.112065 4.198377 4.557645 9 H 3.480635 2.127287 1.080010 3.677294 4.514983 10 H 3.708012 3.170998 2.989097 1.082718 2.124386 11 H 3.170961 3.708199 4.063558 2.124386 1.082718 12 H 2.134124 2.799114 2.809959 3.513660 3.062796 13 H 4.163540 4.587156 4.458290 2.126074 1.081631 14 H 4.586935 4.163649 3.503848 1.081631 2.126074 15 H 2.799114 2.134124 1.081210 3.062502 3.513685 16 H 2.127287 3.480635 4.090086 4.514611 3.677013 6 7 8 9 10 6 C 0.000000 7 H 2.112064 0.000000 8 H 3.405177 2.369727 0.000000 9 H 4.090086 4.289215 2.479511 0.000000 10 H 4.063360 4.320757 3.564796 3.261479 0.000000 11 H 2.989247 3.564446 4.321035 4.862817 2.516585 12 H 1.081210 3.097478 3.858650 3.847795 3.970041 13 H 3.503787 4.855900 5.437273 5.212214 3.100502 14 H 4.457963 5.436952 4.856272 3.757706 1.806060 15 H 2.809959 3.858650 3.097479 1.804413 3.183867 16 H 1.080010 2.479511 4.289214 5.169112 4.862529 11 12 13 14 15 11 H 0.000000 12 H 3.184363 0.000000 13 H 1.806060 3.137305 0.000000 14 H 3.100502 3.934435 2.523761 0.000000 15 H 3.970117 2.234353 3.934630 3.136951 0.000000 16 H 3.261427 1.804412 3.757354 5.211727 3.847795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178455 2.2185032 1.6396524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141302165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016479689E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-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 0.000312428 0.000020220 0.000079277 2 6 0.000312714 -0.000018970 0.000079609 3 6 0.000133218 0.000023798 -0.000093916 4 6 -0.000423611 -0.000220244 0.000019866 5 6 -0.000424527 0.000218269 0.000019848 6 6 0.000133606 -0.000022993 -0.000093666 7 1 0.000032333 -0.000003957 0.000031941 8 1 0.000032314 0.000004150 0.000032162 9 1 0.000011383 0.000001668 -0.000005160 10 1 -0.000162047 0.000146140 0.000311371 11 1 -0.000161393 -0.000146893 0.000311407 12 1 0.000006388 0.000003564 -0.000033520 13 1 0.000090029 -0.000148306 -0.000310128 14 1 0.000089365 0.000148721 -0.000310156 15 1 0.000006405 -0.000003567 -0.000033747 16 1 0.000011394 -0.000001597 -0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424527 RMS 0.000162551 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333026445 at pt 86 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88245 # 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 1.433822 0.737353 -0.238662 2 6 0 1.437261 -0.730883 -0.238755 3 6 0 0.810624 -1.503589 0.652212 4 6 0 -2.139668 -0.668447 -0.429136 5 6 0 -2.142655 0.659023 -0.429165 6 6 0 0.803789 1.507001 0.652556 7 1 0 2.009002 1.189495 -1.052602 8 1 0 2.014743 -1.180222 -1.052618 9 1 0 0.838809 -2.582769 0.620191 10 1 0 -1.551398 -1.261544 -1.118282 11 1 0 -1.557060 1.254730 -1.118338 12 1 0 0.218161 1.117443 1.473767 13 1 0 -2.723493 1.255899 0.261179 14 1 0 -2.717816 -1.267901 0.261234 15 1 0 0.222977 -1.116883 1.473330 16 1 0 0.826914 2.586306 0.620670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468240 0.000000 3 C 2.490753 1.335504 0.000000 4 C 3.844786 3.582536 3.251307 0.000000 5 C 3.582403 3.844983 3.816821 1.327473 0.000000 6 C 1.335504 2.490753 3.010598 3.816618 3.251265 7 H 1.094423 2.162657 3.405172 4.588259 4.231587 8 H 2.162657 1.094424 2.112088 4.231994 4.588624 9 H 3.480643 2.127303 1.080023 3.692836 4.527636 10 H 3.698764 3.160261 2.961820 1.082935 2.124392 11 H 3.160202 3.698957 4.043402 2.124392 1.082934 12 H 2.134178 2.799152 2.809942 3.517073 3.066717 13 H 4.219242 4.637792 4.500852 2.126146 1.081763 14 H 4.637568 4.219365 3.557851 1.081763 2.126146 15 H 2.799152 2.134179 1.081252 3.066359 3.517036 16 H 2.127303 3.480643 4.090049 4.527264 3.692549 6 7 8 9 10 6 C 0.000000 7 H 2.112087 0.000000 8 H 3.405172 2.369723 0.000000 9 H 4.090049 4.289238 2.479567 0.000000 10 H 4.043219 4.323003 3.567673 3.237439 0.000000 11 H 2.961978 3.567264 4.323319 4.846552 2.516280 12 H 1.081251 3.097555 3.858704 3.847775 3.938228 13 H 3.557802 4.911919 5.487407 5.249216 3.100684 14 H 4.500547 5.487055 4.912333 3.808846 1.806554 15 H 2.809943 3.858704 3.097556 1.804417 3.144166 16 H 1.080023 2.479567 4.289238 5.169089 4.846264 11 12 13 14 15 11 H 0.000000 12 H 3.144720 0.000000 13 H 1.806553 3.184787 0.000000 14 H 3.100684 3.972413 2.523807 0.000000 15 H 3.938250 2.234331 3.972542 3.184375 0.000000 16 H 3.237371 1.804415 3.808492 5.248735 3.847775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286612 2.1914170 1.6230768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620652580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231917914E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 0.000291738 0.000023455 0.000079221 2 6 0.000292094 -0.000022354 0.000079644 3 6 0.000114451 0.000027315 -0.000105177 4 6 -0.000385396 -0.000262124 0.000031700 5 6 -0.000386483 0.000260330 0.000031695 6 6 0.000114858 -0.000026557 -0.000104886 7 1 0.000029199 -0.000004519 0.000034195 8 1 0.000029166 0.000004717 0.000034482 9 1 0.000009519 0.000001849 -0.000005935 10 1 -0.000210185 0.000174149 0.000356472 11 1 -0.000209411 -0.000175127 0.000356524 12 1 0.000006189 0.000003978 -0.000036498 13 1 0.000144649 -0.000177097 -0.000354319 14 1 0.000143861 0.000177765 -0.000354358 15 1 0.000006225 -0.000003997 -0.000036787 16 1 0.000009526 -0.000001783 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386483 RMS 0.000172986 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420067656 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433456 0.737352 -0.238787 2 6 0 1.436895 -0.730884 -0.238880 3 6 0 0.810574 -1.503587 0.652264 4 6 0 -2.139278 -0.668447 -0.429072 5 6 0 -2.142265 0.659024 -0.429102 6 6 0 0.803739 1.506999 0.652608 7 1 0 2.008330 1.189496 -1.052893 8 1 0 2.014070 -1.180226 -1.052910 9 1 0 0.838731 -2.582768 0.620232 10 1 0 -1.550048 -1.261520 -1.116220 11 1 0 -1.555709 1.254712 -1.116276 12 1 0 0.218443 1.117441 1.474008 13 1 0 -2.724066 1.255889 0.259231 14 1 0 -2.718389 -1.267893 0.259287 15 1 0 0.223260 -1.116880 1.473571 16 1 0 0.826836 2.586305 0.620711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 C 2.490735 1.335472 0.000000 4 C 3.844074 3.581771 3.250904 0.000000 5 C 3.581638 3.844270 3.816477 1.327475 0.000000 6 C 1.335472 2.490735 3.010594 3.816274 3.250861 7 H 1.094387 2.162641 3.405125 4.587348 4.230597 8 H 2.162641 1.094387 2.112009 4.231003 4.587711 9 H 3.480634 2.127286 1.080024 3.692452 4.527323 10 H 3.696846 3.158026 2.959505 1.082174 2.123992 11 H 3.157967 3.697039 4.041688 2.123992 1.082173 12 H 2.134102 2.799093 2.809924 3.517095 3.066743 13 H 4.219229 4.637778 4.501429 2.125749 1.080992 14 H 4.637553 4.219352 3.558590 1.080992 2.125749 15 H 2.799093 2.134102 1.081215 3.066387 3.517059 16 H 2.127286 3.480634 4.090046 4.526951 3.692164 6 7 8 9 10 6 C 0.000000 7 H 2.112009 0.000000 8 H 3.405124 2.369728 0.000000 9 H 4.090045 4.289205 2.479506 0.000000 10 H 4.041505 4.321289 3.565607 3.235309 0.000000 11 H 2.959662 3.565200 4.321604 4.845106 2.516238 12 H 1.081214 3.097437 3.858609 3.847758 3.936534 13 H 3.558540 4.911380 5.486921 5.249680 3.099603 14 H 4.501124 5.486570 4.911793 3.809498 1.804738 15 H 2.809925 3.858609 3.097437 1.804389 3.142063 16 H 1.080024 2.479506 4.289205 5.169086 4.844818 11 12 13 14 15 11 H 0.000000 12 H 3.142615 0.000000 13 H 1.804738 3.186410 0.000000 14 H 3.099602 3.973707 2.523789 0.000000 15 H 3.936558 2.234326 3.973838 3.185999 0.000000 16 H 3.235241 1.804389 3.809144 5.249199 3.847759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288672 2.1921935 1.6234721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733692656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000013 0.000000 0.000005 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217075656E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000306351 0.000000818 0.000059386 2 6 0.000306692 0.000000564 0.000059689 3 6 0.000103758 0.000000797 -0.000083820 4 6 -0.000389158 -0.000001226 0.000027697 5 6 -0.000389090 -0.000000587 0.000027737 6 6 0.000104111 -0.000000271 -0.000083622 7 1 0.000041684 0.000000072 0.000016323 8 1 0.000041808 0.000000112 0.000016425 9 1 0.000009907 0.000000038 -0.000006023 10 1 0.000037595 0.000000852 0.000063623 11 1 0.000037611 -0.000000687 0.000063631 12 1 -0.000007264 0.000000008 -0.000018412 13 1 -0.000103248 -0.000000594 -0.000059038 14 1 -0.000103260 0.000000123 -0.000059045 15 1 -0.000007391 -0.000000032 -0.000018508 16 1 0.000009894 0.000000012 -0.000006045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389158 RMS 0.000109858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626134 Magnitude of analytic gradient = 0.0007611172 Magnitude of difference = 0.0000048436 Angle between gradients (degrees)= 0.3464 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692880891 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14365 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445731 0.737383 -0.236336 2 6 0 1.449186 -0.730859 -0.236415 3 6 0 0.814447 -1.503565 0.648786 4 6 0 -2.154585 -0.668475 -0.427910 5 6 0 -2.157569 0.658981 -0.427937 6 6 0 0.807627 1.506996 0.649138 7 1 0 2.028485 1.189534 -1.044885 8 1 0 2.034291 -1.180175 -1.044848 9 1 0 0.843182 -2.582758 0.617230 10 1 0 -1.533849 -1.261338 -1.088456 11 1 0 -1.539504 1.254601 -1.088507 12 1 0 0.214414 1.117448 1.464949 13 1 0 -2.771007 1.255821 0.233767 14 1 0 -2.765336 -1.268040 0.233818 15 1 0 0.219164 -1.116901 1.464462 16 1 0 0.831279 2.586317 0.617697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 C 2.490744 1.335495 0.000000 4 C 3.869808 3.609394 3.266772 0.000000 5 C 3.609242 3.870015 3.829989 1.327459 0.000000 6 C 1.335495 2.490743 3.010569 3.829805 3.266743 7 H 1.094438 2.162666 3.405171 4.618542 4.264406 8 H 2.162666 1.094439 2.112107 4.264873 4.618957 9 H 3.480657 2.127318 1.080037 3.707210 4.539356 10 H 3.687667 3.147361 2.931071 1.083107 2.124367 11 H 3.147275 3.687870 4.020790 2.124367 1.083107 12 H 2.134235 2.799204 2.809959 3.519175 3.069123 13 H 4.274419 4.688070 4.543340 2.126195 1.081840 14 H 4.687840 4.274561 3.611442 1.081840 2.126195 15 H 2.799204 2.134236 1.081295 3.068687 3.519061 16 H 2.127318 3.480657 4.090034 4.538981 3.706911 6 7 8 9 10 6 C 0.000000 7 H 2.112106 0.000000 8 H 3.405170 2.369716 0.000000 9 H 4.090034 4.289261 2.479614 0.000000 10 H 4.020624 4.324222 3.569330 3.210264 0.000000 11 H 2.931235 3.568849 4.324587 4.828256 2.515945 12 H 1.081294 3.097631 3.858770 3.847792 3.903194 13 H 3.611405 4.967340 5.537132 5.286218 3.100794 14 H 4.543058 5.536738 4.967809 3.859649 1.806934 15 H 2.809960 3.858770 3.097632 1.804422 3.100211 16 H 1.080037 2.479613 4.289261 5.169089 4.827964 11 12 13 14 15 11 H 0.000000 12 H 3.100835 0.000000 13 H 1.806934 3.232290 0.000000 14 H 3.100794 4.010629 2.523867 0.000000 15 H 3.903150 2.234354 4.010679 3.231805 0.000000 16 H 3.210173 1.804420 3.859286 5.285741 3.847794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403589 2.1661767 1.6073493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248596026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468708237E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 0.000274076 0.000025543 0.000078585 2 6 0.000274506 -0.000024587 0.000079118 3 6 0.000103321 0.000029550 -0.000110800 4 6 -0.000357826 -0.000286163 0.000038529 5 6 -0.000358986 0.000284502 0.000038543 6 6 0.000103745 -0.000028794 -0.000110463 7 1 0.000026398 -0.000004845 0.000035266 8 1 0.000026346 0.000005054 0.000035633 9 1 0.000008353 0.000001950 -0.000006352 10 1 -0.000247540 0.000189916 0.000374757 11 1 -0.000246709 -0.000191082 0.000374834 12 1 0.000006530 0.000004180 -0.000037749 13 1 0.000186842 -0.000193712 -0.000372663 14 1 0.000185991 0.000194589 -0.000372722 15 1 0.000006594 -0.000004217 -0.000038115 16 1 0.000008357 -0.000001884 -0.000006402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374834 RMS 0.000179120 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462145981 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445290 0.737383 -0.236494 2 6 0 1.448745 -0.730861 -0.236574 3 6 0 0.814403 -1.503562 0.648862 4 6 0 -2.154131 -0.668475 -0.427837 5 6 0 -2.157115 0.658982 -0.427865 6 6 0 0.807583 1.506994 0.649214 7 1 0 2.027665 1.189535 -1.045263 8 1 0 2.033469 -1.180179 -1.045227 9 1 0 0.843107 -2.582757 0.617291 10 1 0 -1.532457 -1.261312 -1.086160 11 1 0 -1.538111 1.254581 -1.086211 12 1 0 0.214777 1.117447 1.465269 13 1 0 -2.771500 1.255808 0.231593 14 1 0 -2.765828 -1.268029 0.231644 15 1 0 0.219530 -1.116898 1.464783 16 1 0 0.831204 2.586315 0.617758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 C 2.490724 1.335460 0.000000 4 C 3.868964 3.608489 3.266321 0.000000 5 C 3.608337 3.869171 3.829603 1.327460 0.000000 6 C 1.335460 2.490724 3.010564 3.829419 3.266291 7 H 1.094399 2.162648 3.405119 4.617449 4.263221 8 H 2.162648 1.094399 2.112021 4.263685 4.617862 9 H 3.480647 2.127299 1.080038 3.706779 4.539005 10 H 3.685606 3.144954 2.928607 1.082277 2.123930 11 H 3.144869 3.685807 4.018975 2.123930 1.082276 12 H 2.134154 2.799141 2.809940 3.519246 3.069205 13 H 4.274248 4.687910 4.543891 2.125760 1.080997 14 H 4.687681 4.274389 3.612147 1.080997 2.125760 15 H 2.799141 2.134153 1.081255 3.068772 3.519135 16 H 2.127299 3.480647 4.090031 4.538629 3.706480 6 7 8 9 10 6 C 0.000000 7 H 2.112021 0.000000 8 H 3.405118 2.369722 0.000000 9 H 4.090030 4.289225 2.479547 0.000000 10 H 4.018809 4.322360 3.567084 3.208001 0.000000 11 H 2.928770 3.566605 4.322722 4.826726 2.515899 12 H 1.081255 3.097504 3.858668 3.847776 3.901424 13 H 3.612109 4.966562 5.536428 5.286656 3.099612 14 H 4.543609 5.536036 4.967029 3.860266 1.804953 15 H 2.809941 3.858668 3.097504 1.804393 3.098003 16 H 1.080038 2.479547 4.289224 5.169086 4.826434 11 12 13 14 15 11 H 0.000000 12 H 3.098624 0.000000 13 H 1.804953 3.234030 0.000000 14 H 3.099611 4.012024 2.523844 0.000000 15 H 3.901382 2.234350 4.012076 3.233549 0.000000 16 H 3.207910 1.804392 3.859903 5.286180 3.847777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405409 2.1670578 1.6078087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374475717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451217352E-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 0.000290541 0.000000824 0.000056893 2 6 0.000290970 0.000000483 0.000057273 3 6 0.000091212 0.000000530 -0.000087005 4 6 -0.000361969 -0.000001358 0.000033254 5 6 -0.000361880 -0.000000326 0.000033335 6 6 0.000091589 -0.000000062 -0.000086783 7 1 0.000039971 0.000000059 0.000016091 8 1 0.000040121 0.000000117 0.000016218 9 1 0.000008745 0.000000013 -0.000006383 10 1 0.000037656 0.000001009 0.000068689 11 1 0.000037676 -0.000000842 0.000068703 12 1 -0.000007819 0.000000060 -0.000018566 13 1 -0.000098775 -0.000000726 -0.000063306 14 1 -0.000098792 0.000000275 -0.000063319 15 1 -0.000007967 -0.000000087 -0.000018680 16 1 0.000008722 0.000000030 -0.000006413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361969 RMS 0.000103702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206763 Magnitude of analytic gradient = 0.0007184680 Magnitude of difference = 0.0000063853 Angle between gradients (degrees)= 0.4771 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765680527 at pt 73 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40488 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457417 0.737413 -0.234035 2 6 0 1.460892 -0.730837 -0.234096 3 6 0 0.818045 -1.503550 0.645211 4 6 0 -2.169073 -0.668501 -0.426511 5 6 0 -2.172052 0.658940 -0.426533 6 6 0 0.811241 1.507000 0.645574 7 1 0 2.047696 1.189572 -1.037121 8 1 0 2.053585 -1.180128 -1.037016 9 1 0 0.847293 -2.582758 0.614087 10 1 0 -1.516355 -1.261122 -1.055977 11 1 0 -1.522000 1.254463 -1.056019 12 1 0 0.210542 1.117476 1.455954 13 1 0 -2.817629 1.255745 0.203989 14 1 0 -2.811966 -1.268177 0.204031 15 1 0 0.215213 -1.116941 1.455405 16 1 0 0.835376 2.586338 0.614537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 C 2.490740 1.335485 0.000000 4 C 3.894236 3.635596 3.281580 0.000000 5 C 3.635418 3.894458 3.842614 1.327445 0.000000 6 C 1.335485 2.490740 3.010558 3.842453 3.281563 7 H 1.094452 2.162674 3.405171 4.648271 4.296587 8 H 2.162674 1.094453 2.112120 4.297129 4.648750 9 H 3.480675 2.127330 1.080053 3.720979 4.550598 10 H 3.676010 3.133798 2.898661 1.083268 2.124330 11 H 3.133676 3.676224 3.997077 2.124330 1.083267 12 H 2.134293 2.799269 2.810007 3.520789 3.070956 13 H 4.328574 4.737529 4.585468 2.126236 1.081899 14 H 4.737291 4.328742 3.664289 1.081899 2.126237 15 H 2.799269 2.134294 1.081336 3.070427 3.520580 16 H 2.127330 3.480675 4.090039 4.550216 3.720660 6 7 8 9 10 6 C 0.000000 7 H 2.112119 0.000000 8 H 3.405171 2.369708 0.000000 9 H 4.090039 4.289281 2.479648 0.000000 10 H 3.996933 4.325357 3.570909 3.181614 0.000000 11 H 2.898828 3.570335 4.325783 4.809061 2.515592 12 H 1.081334 3.097702 3.858846 3.847847 3.866484 13 H 3.664263 5.021566 5.585902 5.322964 3.100879 14 H 4.585215 5.585455 5.022105 3.909788 1.807285 15 H 2.810008 3.858845 3.097704 1.804428 3.053876 16 H 1.080053 2.479647 4.289281 5.169109 4.808763 11 12 13 14 15 11 H 0.000000 12 H 3.054582 0.000000 13 H 1.807285 3.279689 0.000000 14 H 3.100880 4.048976 2.523929 0.000000 15 H 3.866357 2.234422 4.048928 3.279119 0.000000 16 H 3.181488 1.804426 3.909408 5.322490 3.847848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526058 2.1421158 1.5921749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969843881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729036562E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 0.000258640 0.000025861 0.000076561 2 6 0.000259147 -0.000025043 0.000077217 3 6 0.000098513 0.000029792 -0.000109937 4 6 -0.000338876 -0.000303974 0.000040310 5 6 -0.000340056 0.000302406 0.000040352 6 6 0.000098949 -0.000029006 -0.000109549 7 1 0.000024122 -0.000004831 0.000034676 8 1 0.000024052 0.000005055 0.000035129 9 1 0.000007798 0.000001915 -0.000006383 10 1 -0.000284235 0.000201413 0.000380805 11 1 -0.000283377 -0.000202783 0.000380921 12 1 0.000007055 0.000004090 -0.000036810 13 1 0.000227106 -0.000206231 -0.000379750 14 1 0.000226221 0.000207326 -0.000379840 15 1 0.000007144 -0.000004144 -0.000037255 16 1 0.000007797 -0.000001846 -0.000006449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380921 RMS 0.000184077 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511691562 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456917 0.737413 -0.234220 2 6 0 1.460391 -0.730839 -0.234283 3 6 0 0.818004 -1.503548 0.645310 4 6 0 -2.168566 -0.668501 -0.426435 5 6 0 -2.171545 0.658942 -0.426458 6 6 0 0.811199 1.506998 0.645672 7 1 0 2.046759 1.189572 -1.037574 8 1 0 2.052644 -1.180133 -1.037471 9 1 0 0.847218 -2.582758 0.614167 10 1 0 -1.514941 -1.261097 -1.053464 11 1 0 -1.520586 1.254444 -1.053505 12 1 0 0.210968 1.117476 1.456348 13 1 0 -2.818044 1.255732 0.201592 14 1 0 -2.812380 -1.268165 0.201634 15 1 0 0.215643 -1.116939 1.455802 16 1 0 0.835302 2.586337 0.614617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 C 2.490721 1.335449 0.000000 4 C 3.893284 3.634575 3.281088 0.000000 5 C 3.634398 3.893505 3.842194 1.327446 0.000000 6 C 1.335449 2.490720 3.010554 3.842032 3.281071 7 H 1.094413 2.162657 3.405119 4.647030 4.295244 8 H 2.162657 1.094413 2.112034 4.295782 4.647505 9 H 3.480664 2.127310 1.080054 3.720508 4.550214 10 H 3.673845 3.131267 2.896074 1.082386 2.123867 11 H 3.131145 3.674057 3.995184 2.123867 1.082386 12 H 2.134211 2.799207 2.809989 3.520904 3.071088 13 H 4.328264 4.737241 4.585995 2.125773 1.081002 14 H 4.737004 4.328431 3.664961 1.081002 2.125773 15 H 2.799207 2.134211 1.081296 3.070564 3.520699 16 H 2.127311 3.480664 4.090036 4.549833 3.720190 6 7 8 9 10 6 C 0.000000 7 H 2.112034 0.000000 8 H 3.405118 2.369713 0.000000 9 H 4.090036 4.289245 2.479579 0.000000 10 H 3.995039 4.323394 3.568539 3.179241 0.000000 11 H 2.896240 3.567970 4.323817 4.807467 2.515547 12 H 1.081295 3.097575 3.858744 3.847832 3.864651 13 H 3.664934 5.020579 5.585008 5.323379 3.099624 14 H 4.585742 5.584563 5.021114 3.910370 1.805178 15 H 2.809990 3.858744 3.097576 1.804400 3.051576 16 H 1.080054 2.479580 4.289244 5.169108 4.807169 11 12 13 14 15 11 H 0.000000 12 H 3.052278 0.000000 13 H 1.805178 3.281530 0.000000 14 H 3.099623 4.050460 2.523904 0.000000 15 H 3.864527 2.234420 4.050416 3.280965 0.000000 16 H 3.179116 1.804399 3.909991 5.322905 3.847833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527598 2.1430767 1.5926846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105441867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709474827E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000275779 0.000000831 0.000054604 2 6 0.000276308 0.000000405 0.000055074 3 6 0.000086201 0.000000323 -0.000085158 4 6 -0.000343270 -0.000001546 0.000033613 5 6 -0.000343148 -0.000000048 0.000033753 6 6 0.000086607 0.000000123 -0.000084914 7 1 0.000037849 0.000000048 0.000015501 8 1 0.000038029 0.000000118 0.000015655 9 1 0.000008195 -0.000000006 -0.000006345 10 1 0.000034323 0.000001154 0.000071044 11 1 0.000034349 -0.000001001 0.000071068 12 1 -0.000007249 0.000000112 -0.000017921 13 1 -0.000092346 -0.000000889 -0.000065755 14 1 -0.000092368 0.000000467 -0.000065778 15 1 -0.000007421 -0.000000137 -0.000018057 16 1 0.000008162 0.000000047 -0.000006383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343270 RMS 0.000098760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871258 Magnitude of analytic gradient = 0.0006842288 Magnitude of difference = 0.0000079440 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822048939 at pt 75 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66609 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468991 0.737444 -0.231735 2 6 0 1.472492 -0.730816 -0.231774 3 6 0 0.821730 -1.503543 0.641665 4 6 0 -2.183547 -0.668528 -0.425137 5 6 0 -2.186520 0.658899 -0.425152 6 6 0 0.814945 1.507012 0.642038 7 1 0 2.066555 1.189609 -1.029430 8 1 0 2.072547 -1.180083 -1.029238 9 1 0 0.851446 -2.582766 0.610927 10 1 0 -1.500342 -1.260913 -1.021821 11 1 0 -1.505974 1.254325 -1.021847 12 1 0 0.207051 1.117526 1.447103 13 1 0 -2.862768 1.255672 0.172413 14 1 0 -2.857116 -1.268310 0.172441 15 1 0 0.211625 -1.117003 1.446478 16 1 0 0.839509 2.586367 0.611355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 C 2.490742 1.335475 0.000000 4 C 3.918570 3.661678 3.296514 0.000000 5 C 3.661466 3.918809 3.855363 1.327431 0.000000 6 C 1.335474 2.490741 3.010563 3.855229 3.296510 7 H 1.094465 2.162683 3.405175 4.677736 4.328447 8 H 2.162683 1.094466 2.112128 4.329083 4.678293 9 H 3.480695 2.127337 1.080070 3.734825 4.561917 10 H 3.665325 3.121365 2.866719 1.083383 2.124272 11 H 3.121195 3.665550 3.973828 2.124272 1.083383 12 H 2.134351 2.799346 2.810082 3.522815 3.073249 13 H 4.381328 4.785810 4.626985 2.126253 1.081912 14 H 4.785563 4.381529 3.716102 1.081912 2.126254 15 H 2.799347 2.134352 1.081373 3.072608 3.522488 16 H 2.127338 3.480695 4.090061 4.561526 3.734478 6 7 8 9 10 6 C 0.000000 7 H 2.112127 0.000000 8 H 3.405174 2.369699 0.000000 9 H 4.090060 4.289298 2.479668 0.000000 10 H 3.973712 4.327571 3.573811 3.153422 0.000000 11 H 2.866885 3.573123 4.328072 4.790266 2.515244 12 H 1.081371 3.097768 3.858931 3.847934 3.829850 13 H 3.716085 5.074152 5.633312 5.359224 3.100903 14 H 4.626766 5.632797 5.074781 3.958977 1.807527 15 H 2.810084 3.858931 3.097771 1.804434 3.007332 16 H 1.080070 2.479667 4.289297 5.169147 4.789961 11 12 13 14 15 11 H 0.000000 12 H 3.008136 0.000000 13 H 1.807526 3.326816 0.000000 14 H 3.100903 4.087309 2.523988 0.000000 15 H 3.829618 2.234533 4.087140 3.326144 0.000000 16 H 3.153248 1.804431 3.958570 5.358752 3.847937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650324 2.1184408 1.5771816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718577594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019087329E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-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 0.000243844 0.000024862 0.000073219 2 6 0.000244430 -0.000024184 0.000074018 3 6 0.000098855 0.000028598 -0.000103051 4 6 -0.000325982 -0.000306371 0.000037152 5 6 -0.000327084 0.000304867 0.000037236 6 6 0.000099301 -0.000027752 -0.000102609 7 1 0.000022052 -0.000004565 0.000032723 8 1 0.000021967 0.000004808 0.000033274 9 1 0.000007729 0.000001802 -0.000006038 10 1 -0.000307571 0.000202463 0.000365864 11 1 -0.000306749 -0.000203997 0.000366028 12 1 0.000007833 0.000003788 -0.000034124 13 1 0.000253284 -0.000208256 -0.000366390 14 1 0.000252424 0.000209524 -0.000366523 15 1 0.000007945 -0.000003858 -0.000034658 16 1 0.000007722 -0.000001729 -0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366523 RMS 0.000182871 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553009194 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468453 0.737443 -0.231943 2 6 0 1.471953 -0.730818 -0.231983 3 6 0 0.821688 -1.503542 0.641776 4 6 0 -2.183002 -0.668527 -0.425052 5 6 0 -2.185975 0.658901 -0.425067 6 6 0 0.814901 1.507011 0.642149 7 1 0 2.065549 1.189609 -1.029937 8 1 0 2.071535 -1.180088 -1.029748 9 1 0 0.851367 -2.582767 0.611014 10 1 0 -1.498914 -1.260890 -1.019130 11 1 0 -1.504545 1.254308 -1.019155 12 1 0 0.207510 1.117527 1.447546 13 1 0 -2.863129 1.255657 0.169845 14 1 0 -2.857477 -1.268297 0.169873 15 1 0 0.212089 -1.117002 1.446924 16 1 0 0.839431 2.586367 0.611442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 C 2.490723 1.335440 0.000000 4 C 3.917546 3.660580 3.295987 0.000000 5 C 3.660370 3.917784 3.854912 1.327432 0.000000 6 C 1.335440 2.490723 3.010560 3.854777 3.295982 7 H 1.094428 2.162667 3.405125 4.676403 4.327005 8 H 2.162667 1.094428 2.112045 4.327637 4.676956 9 H 3.480685 2.127319 1.080071 3.734319 4.561504 10 H 3.663095 3.118754 2.864032 1.082496 2.123808 11 H 3.118585 3.663319 3.971875 2.123808 1.082496 12 H 2.134273 2.799287 2.810068 3.522948 3.073400 13 H 4.380934 4.785445 4.627502 2.125785 1.081007 14 H 4.785198 4.381134 3.716757 1.081007 2.125785 15 H 2.799287 2.134273 1.081336 3.072765 3.522626 16 H 2.127319 3.480684 4.090060 4.561114 3.733973 6 7 8 9 10 6 C 0.000000 7 H 2.112045 0.000000 8 H 3.405124 2.369704 0.000000 9 H 4.090059 4.289263 2.479601 0.000000 10 H 3.971758 4.325559 3.571380 3.150959 0.000000 11 H 2.864197 3.570697 4.326055 4.788624 2.515204 12 H 1.081335 3.097648 3.858835 3.847923 3.827955 13 H 3.716740 5.073037 5.632299 5.359627 3.099638 14 H 4.627282 5.631788 5.073661 3.959540 1.805402 15 H 2.810069 3.858835 3.097649 1.804408 3.004939 16 H 1.080071 2.479601 4.289262 5.169147 4.788320 11 12 13 14 15 11 H 0.000000 12 H 3.005738 0.000000 13 H 1.805401 3.328727 0.000000 14 H 3.099637 4.088857 2.523961 0.000000 15 H 3.827727 2.234534 4.088693 3.328061 0.000000 16 H 3.150786 1.804407 3.959135 5.359155 3.847925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651630 2.1194494 1.5777229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858889319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999364161E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000260748 0.000000824 0.000052118 2 6 0.000261389 0.000000339 0.000052693 3 6 0.000087241 0.000000188 -0.000078406 4 6 -0.000330367 -0.000001767 0.000029247 5 6 -0.000330202 0.000000234 0.000029468 6 6 0.000087684 0.000000264 -0.000078140 7 1 0.000035227 0.000000040 0.000014498 8 1 0.000035442 0.000000114 0.000014684 9 1 0.000008135 -0.000000018 -0.000005915 10 1 0.000028193 0.000001262 0.000070054 11 1 0.000028228 -0.000001137 0.000070092 12 1 -0.000005707 0.000000154 -0.000016476 13 1 -0.000084082 -0.000001057 -0.000065639 14 1 -0.000084113 0.000000673 -0.000065675 15 1 -0.000005907 -0.000000171 -0.000016638 16 1 0.000008091 0.000000059 -0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330367 RMS 0.000094338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569244 Magnitude of analytic gradient = 0.0006535957 Magnitude of difference = 0.0000090744 Angle between gradients (degrees)= 0.7382 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856009082 at pt 79 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92724 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480540 0.737475 -0.229431 2 6 0 1.484074 -0.730796 -0.229441 3 6 0 0.825795 -1.503540 0.638314 4 6 0 -2.198380 -0.668556 -0.423964 5 6 0 -2.201344 0.658858 -0.423967 6 6 0 0.819031 1.507030 0.638700 7 1 0 2.084964 1.189646 -1.021954 8 1 0 2.091086 -1.180040 -1.021652 9 1 0 0.855923 -2.582780 0.607909 10 1 0 -1.486903 -1.260724 -0.987003 11 1 0 -1.492516 1.254196 -0.987004 12 1 0 0.204418 1.117596 1.438715 13 1 0 -2.906079 1.255596 0.139710 14 1 0 -2.900443 -1.268433 0.139715 15 1 0 0.208871 -1.117079 1.437995 16 1 0 0.843960 2.586403 0.608306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 C 2.490747 1.335463 0.000000 4 C 3.943250 3.688113 3.312290 0.000000 5 C 3.687858 3.943512 3.868847 1.327417 0.000000 6 C 1.335463 2.490746 3.010578 3.868746 3.312299 7 H 1.094477 2.162693 3.405179 4.707180 4.360248 8 H 2.162694 1.094478 2.112131 4.361006 4.707838 9 H 3.480715 2.127339 1.080088 3.749371 4.573824 10 H 3.656834 3.111500 2.837109 1.083455 2.124201 11 H 3.111266 3.657072 3.952382 2.124201 1.083455 12 H 2.134406 2.799431 2.810178 3.526095 3.076965 13 H 4.432509 4.832749 4.667796 2.126247 1.081887 14 H 4.832489 4.432756 3.766793 1.081887 2.126248 15 H 2.799432 2.134408 1.081405 3.076186 3.525619 16 H 2.127340 3.480715 4.090093 4.573420 3.748986 6 7 8 9 10 6 C 0.000000 7 H 2.112130 0.000000 8 H 3.405179 2.369694 0.000000 9 H 4.090092 4.289311 2.479672 0.000000 10 H 3.952304 4.331717 3.579067 3.127365 0.000000 11 H 2.837268 3.578233 4.332310 4.772975 2.514926 12 H 1.081403 3.097828 3.859022 3.848048 3.794875 13 H 3.766783 5.124873 5.679150 5.394905 3.100872 14 H 4.667620 5.678549 5.125618 4.007119 1.807664 15 H 2.810180 3.859022 3.097831 1.804439 2.962583 16 H 1.080088 2.479672 4.289310 5.169197 4.772664 11 12 13 14 15 11 H 0.000000 12 H 2.963504 0.000000 13 H 1.807663 3.373670 0.000000 14 H 3.100873 4.125615 2.524036 0.000000 15 H 3.794506 2.234679 4.125292 3.372873 0.000000 16 H 3.127125 1.804436 4.006672 5.394432 3.848051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772531 2.0944817 1.5620580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433025991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348793405E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 0.000228701 0.000022567 0.000068230 2 6 0.000229385 -0.000022038 0.000069202 3 6 0.000102322 0.000026021 -0.000090901 4 6 -0.000316117 -0.000295646 0.000029874 5 6 -0.000317050 0.000294187 0.000030017 6 6 0.000102787 -0.000025090 -0.000090394 7 1 0.000020188 -0.000004062 0.000029463 8 1 0.000020088 0.000004328 0.000030125 9 1 0.000007984 0.000001621 -0.000005361 10 1 -0.000316535 0.000194737 0.000335122 11 1 -0.000315806 -0.000196393 0.000335345 12 1 0.000008595 0.000003296 -0.000029936 13 1 0.000264767 -0.000201235 -0.000337280 14 1 0.000263992 0.000202633 -0.000337470 15 1 0.000008729 -0.000003385 -0.000030571 16 1 0.000007970 -0.000001541 -0.000005465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337470 RMS 0.000175910 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580010128 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479999 0.737474 -0.229648 2 6 0 1.483531 -0.730798 -0.229659 3 6 0 0.825745 -1.503540 0.638423 4 6 0 -2.197825 -0.668555 -0.423867 5 6 0 -2.200789 0.658860 -0.423870 6 6 0 0.818980 1.507030 0.638809 7 1 0 2.083958 1.189646 -1.022479 8 1 0 2.090074 -1.180045 -1.022181 9 1 0 0.855836 -2.582781 0.607990 10 1 0 -1.485499 -1.260706 -0.984199 11 1 0 -1.491111 1.254183 -0.984200 12 1 0 0.204868 1.117599 1.439167 13 1 0 -2.906399 1.255582 0.137045 14 1 0 -2.900763 -1.268420 0.137050 15 1 0 0.209327 -1.117080 1.438450 16 1 0 0.843874 2.586404 0.608388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 C 2.490730 1.335432 0.000000 4 C 3.942211 3.687000 3.311742 0.000000 5 C 3.686747 3.942471 3.868378 1.327418 0.000000 6 C 1.335432 2.490730 3.010577 3.868276 3.311749 7 H 1.094444 2.162679 3.405135 4.705838 4.358799 8 H 2.162678 1.094444 2.112056 4.359550 4.706490 9 H 3.480705 2.127322 1.080089 3.748844 4.573393 10 H 3.654620 3.108902 2.834381 1.082600 2.123756 11 H 3.108670 3.654856 3.950413 2.123756 1.082600 12 H 2.134337 2.799380 2.810168 3.526212 3.077098 13 H 4.432086 4.832355 4.668300 2.125794 1.081013 14 H 4.832096 4.432330 3.767429 1.081013 2.125794 15 H 2.799380 2.134337 1.081372 3.076326 3.525742 16 H 2.127322 3.480705 4.090094 4.572990 3.748460 6 7 8 9 10 6 C 0.000000 7 H 2.112056 0.000000 8 H 3.405133 2.369698 0.000000 9 H 4.090093 4.289279 2.479610 0.000000 10 H 3.950334 4.329747 3.576684 3.124867 0.000000 11 H 2.834539 3.575857 4.330334 4.771323 2.514895 12 H 1.081371 3.097720 3.858937 3.848042 3.792937 13 H 3.767418 5.123720 5.678100 5.395297 3.099653 14 H 4.668123 5.677503 5.124459 4.007664 1.805612 15 H 2.810170 3.858937 3.097721 1.804416 2.960117 16 H 1.080090 2.479611 4.289278 5.169199 4.771013 11 12 13 14 15 11 H 0.000000 12 H 2.961031 0.000000 13 H 1.805611 3.375580 0.000000 14 H 3.099652 4.127171 2.524008 0.000000 15 H 3.792573 2.234683 4.126854 3.374791 0.000000 16 H 3.124629 1.804414 4.007218 5.394825 3.848044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773734 2.0954904 1.5626023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572263965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330583919E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000244419 0.000000788 0.000049052 2 6 0.000245199 0.000000296 0.000049757 3 6 0.000092220 0.000000132 -0.000067585 4 6 -0.000320224 -0.000001923 0.000021295 5 6 -0.000320002 0.000000433 0.000021621 6 6 0.000092717 0.000000350 -0.000067287 7 1 0.000032113 0.000000037 0.000013087 8 1 0.000032371 0.000000102 0.000013313 9 1 0.000008401 -0.000000022 -0.000005149 10 1 0.000020448 0.000001282 0.000065760 11 1 0.000020492 -0.000001194 0.000065816 12 1 -0.000003477 0.000000178 -0.000014351 13 1 -0.000074633 -0.000001163 -0.000062761 14 1 -0.000074673 0.000000823 -0.000062813 15 1 -0.000003715 -0.000000183 -0.000014545 16 1 0.000008344 0.000000064 -0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320224 RMS 0.000089954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264939 Magnitude of analytic gradient = 0.0006232227 Magnitude of difference = 0.0000093248 Angle between gradients (degrees)= 0.8007 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872946741 at pt 83 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18831 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492122 0.737506 -0.227126 2 6 0 1.495699 -0.730776 -0.227097 3 6 0 0.830470 -1.503536 0.635306 4 6 0 -2.213861 -0.668585 -0.423139 5 6 0 -2.216812 0.658815 -0.423123 6 6 0 0.823733 1.507051 0.635709 7 1 0 2.102819 1.189684 -1.014838 8 1 0 2.109112 -1.180002 -1.014389 9 1 0 0.860954 -2.582793 0.605180 10 1 0 -1.476820 -1.260567 -0.952540 11 1 0 -1.482406 1.254082 -0.952503 12 1 0 0.203028 1.117679 1.431072 13 1 0 -2.947338 1.255517 0.106625 14 1 0 -2.941727 -1.268543 0.106593 15 1 0 0.207325 -1.117162 1.430227 16 1 0 0.848953 2.586442 0.605535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 C 2.490752 1.335451 0.000000 4 C 3.968605 3.715258 3.329474 0.000000 5 C 3.714943 3.968896 3.883550 1.327404 0.000000 6 C 1.335450 2.490752 3.010595 3.883494 3.329496 7 H 1.094488 2.162706 3.405185 4.736770 4.392170 8 H 2.162706 1.094490 2.112130 4.393087 4.737559 9 H 3.480732 2.127335 1.080107 3.765119 4.586728 10 H 3.651458 3.105289 2.811383 1.083484 2.124123 11 H 3.104971 3.651711 3.933827 2.124124 1.083484 12 H 2.134459 2.799519 2.810284 3.531316 3.082892 13 H 4.482023 4.878248 4.707835 2.126219 1.081829 14 H 4.877973 4.482331 3.816310 1.081829 2.126220 15 H 2.799521 2.134461 1.081431 3.081935 3.530643 16 H 2.127335 3.480732 4.090129 4.586306 3.764678 6 7 8 9 10 6 C 0.000000 7 H 2.112129 0.000000 8 H 3.405184 2.369695 0.000000 9 H 4.090128 4.289320 2.479662 0.000000 10 H 3.933801 4.338367 3.587370 3.104829 0.000000 11 H 2.811527 3.586345 4.339078 4.758080 2.514656 12 H 1.081428 3.097880 3.859116 3.848176 3.762918 13 H 3.816303 5.173596 5.723295 5.429941 3.100795 14 H 4.707714 5.722580 5.174496 4.054161 1.807700 15 H 2.810287 3.859116 3.097884 1.804441 2.921384 16 H 1.080107 2.479662 4.289319 5.169249 4.757762 11 12 13 14 15 11 H 0.000000 12 H 2.922451 0.000000 13 H 1.807699 3.420228 0.000000 14 H 3.100797 4.163866 2.524066 0.000000 15 H 3.762365 2.234845 4.163342 3.419276 0.000000 16 H 3.104497 1.804438 4.053652 5.429467 3.848180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889045 2.0697625 1.5465876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063846289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726635376E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 0.000212392 0.000019316 0.000061646 2 6 0.000213203 -0.000018959 0.000062840 3 6 0.000106457 0.000022473 -0.000075343 4 6 -0.000305857 -0.000273668 0.000020120 5 6 -0.000306536 0.000272248 0.000020339 6 6 0.000106961 -0.000021432 -0.000074746 7 1 0.000018451 -0.000003398 0.000025263 8 1 0.000018338 0.000003695 0.000026065 9 1 0.000008349 0.000001403 -0.000004456 10 1 -0.000310075 0.000179646 0.000293741 11 1 -0.000309492 -0.000181380 0.000294035 12 1 0.000009144 0.000002691 -0.000024850 13 1 0.000260839 -0.000186337 -0.000297101 14 1 0.000260205 0.000187820 -0.000297358 15 1 0.000009296 -0.000002805 -0.000025612 16 1 0.000008327 -0.000001314 -0.000004585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310075 RMS 0.000163766 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587902629 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491608 0.737506 -0.227340 2 6 0 1.495183 -0.730777 -0.227312 3 6 0 0.830410 -1.503538 0.635401 4 6 0 -2.213320 -0.668584 -0.423030 5 6 0 -2.216272 0.658817 -0.423014 6 6 0 0.823672 1.507052 0.635803 7 1 0 2.101875 1.189683 -1.015346 8 1 0 2.108159 -1.180006 -1.014903 9 1 0 0.860858 -2.582795 0.605243 10 1 0 -1.475469 -1.260554 -0.949691 11 1 0 -1.481055 1.254074 -0.949653 12 1 0 0.203434 1.117684 1.431496 13 1 0 -2.947636 1.255503 0.103935 14 1 0 -2.942024 -1.268530 0.103903 15 1 0 0.207739 -1.117165 1.430656 16 1 0 0.848859 2.586444 0.605600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468288 0.000000 3 C 2.490739 1.335424 0.000000 4 C 3.967604 3.714186 3.328922 0.000000 5 C 3.713873 3.967892 3.883077 1.327404 0.000000 6 C 1.335424 2.490738 3.010597 3.883020 3.328942 7 H 1.094460 2.162693 3.405148 4.735494 4.390794 8 H 2.162693 1.094461 2.112065 4.391702 4.736275 9 H 3.480724 2.127320 1.080108 3.764588 4.586294 10 H 3.649326 3.102784 2.808672 1.082693 2.123714 11 H 3.102468 3.649576 3.931881 2.123714 1.082693 12 H 2.134401 2.799477 2.810280 3.531391 3.082976 13 H 4.481624 4.877876 4.708332 2.125800 1.081019 14 H 4.877602 4.481930 3.816933 1.081019 2.125799 15 H 2.799478 2.134401 1.081403 3.082030 3.530727 16 H 2.127320 3.480724 4.090132 4.585873 3.764149 6 7 8 9 10 6 C 0.000000 7 H 2.112065 0.000000 8 H 3.405146 2.369698 0.000000 9 H 4.090131 4.289293 2.479608 0.000000 10 H 3.931855 4.336515 3.585126 3.102348 0.000000 11 H 2.808814 3.584111 4.337218 4.756451 2.514634 12 H 1.081402 3.097789 3.859045 3.848175 3.760955 13 H 3.816926 5.172492 5.722286 5.430329 3.099669 14 H 4.708210 5.721578 5.173385 4.054695 1.805799 15 H 2.810282 3.859045 3.097790 1.804423 2.918870 16 H 1.080108 2.479608 4.289291 5.169254 4.756135 11 12 13 14 15 11 H 0.000000 12 H 2.919928 0.000000 13 H 1.805799 3.422083 0.000000 14 H 3.099668 4.165385 2.524039 0.000000 15 H 3.760409 2.234854 4.164869 3.421139 0.000000 16 H 3.102019 1.804421 4.054188 5.429855 3.848178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890272 2.0707265 1.5471079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196682295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711126512E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000226167 0.000000724 0.000045157 2 6 0.000227127 0.000000275 0.000046030 3 6 0.000098406 0.000000157 -0.000054348 4 6 -0.000309557 -0.000001990 0.000011607 5 6 -0.000309267 0.000000538 0.000012064 6 6 0.000098992 0.000000365 -0.000054004 7 1 0.000028619 0.000000038 0.000011366 8 1 0.000028934 0.000000084 0.000011643 9 1 0.000008779 -0.000000017 -0.000004167 10 1 0.000012548 0.000001224 0.000059103 11 1 0.000012604 -0.000001175 0.000059180 12 1 -0.000000961 0.000000180 -0.000011810 13 1 -0.000064899 -0.000001192 -0.000057728 14 1 -0.000064951 0.000000897 -0.000057801 15 1 -0.000001249 -0.000000173 -0.000012045 16 1 0.000008708 0.000000063 -0.000004247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309557 RMS 0.000085248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934021 Magnitude of analytic gradient = 0.0005906129 Magnitude of difference = 0.0000087787 Angle between gradients (degrees)= 0.8056 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869009488 at pt 91 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44931 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503722 0.737538 -0.224847 2 6 0 1.507358 -0.730756 -0.224765 3 6 0 0.835882 -1.503529 0.632753 4 6 0 -2.230108 -0.668617 -0.422753 5 6 0 -2.233041 0.658771 -0.422709 6 6 0 0.829181 1.507072 0.633175 7 1 0 2.119972 1.189724 -1.008231 8 1 0 2.126496 -1.179970 -1.007584 9 1 0 0.866668 -2.582801 0.602854 10 1 0 -1.470343 -1.260447 -0.919171 11 1 0 -1.475892 1.253987 -0.919077 12 1 0 0.203132 1.117770 1.424399 13 1 0 -2.986512 1.255434 0.073747 14 1 0 -2.980935 -1.268639 0.073662 15 1 0 0.207219 -1.117243 1.423386 16 1 0 0.854616 2.586481 0.603151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 C 2.490756 1.335438 0.000000 4 C 3.994737 3.743222 3.348352 0.000000 5 C 3.742826 3.995066 3.899721 1.327391 0.000000 6 C 1.335437 2.490756 3.010608 3.899725 3.348388 7 H 1.094499 2.162720 3.405191 4.766488 4.424191 8 H 2.162721 1.094500 2.112127 4.425325 4.767453 9 H 3.480745 2.127324 1.080126 3.782326 4.600844 10 H 3.649533 3.103139 2.790381 1.083483 2.124048 11 H 3.102704 3.649802 3.918720 2.124050 1.083484 12 H 2.134507 2.799606 2.810388 3.538899 3.091508 13 H 4.529854 4.922289 4.747110 2.126178 1.081755 14 H 4.921992 4.530249 3.864693 1.081756 2.126180 15 H 2.799608 2.134510 1.081450 3.090317 3.537959 16 H 2.127325 3.480745 4.090160 4.600399 3.781809 6 7 8 9 10 6 C 0.000000 7 H 2.112124 0.000000 8 H 3.405190 2.369703 0.000000 9 H 4.090158 4.289326 2.479640 0.000000 10 H 3.918769 4.347601 3.598825 3.086552 0.000000 11 H 2.790502 3.597543 4.348469 4.746031 2.514441 12 H 1.081447 3.097925 3.859207 3.848304 3.734803 13 H 3.864685 5.220266 5.765702 5.464339 3.100696 14 H 4.747064 5.764833 5.221380 4.100136 1.807671 15 H 2.810391 3.859207 3.097930 1.804441 2.884838 16 H 1.080126 2.479640 4.289325 5.169297 4.745709 11 12 13 14 15 11 H 0.000000 12 H 2.886097 0.000000 13 H 1.807671 3.466560 0.000000 14 H 3.100698 4.202110 2.524079 0.000000 15 H 3.733996 2.235016 4.201313 3.465401 0.000000 16 H 3.086095 1.804437 4.099539 5.463860 3.848308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997014 2.0441245 1.5307110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586062191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157639320E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000194640 0.000015501 0.000053749 2 6 0.000195629 -0.000015341 0.000055239 3 6 0.000108934 0.000018368 -0.000058645 4 6 -0.000292432 -0.000246334 0.000009996 5 6 -0.000292790 0.000244956 0.000010310 6 6 0.000109516 -0.000017197 -0.000057915 7 1 0.000016821 -0.000002654 0.000020572 8 1 0.000016704 0.000002989 0.000021552 9 1 0.000008622 0.000001164 -0.000003464 10 1 -0.000293148 0.000161221 0.000249932 11 1 -0.000292751 -0.000163016 0.000250307 12 1 0.000009302 0.000002051 -0.000019481 13 1 0.000246674 -0.000167568 -0.000253893 14 1 0.000246225 0.000169120 -0.000254229 15 1 0.000009465 -0.000002194 -0.000020405 16 1 0.000008587 -0.000001066 -0.000003626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293148 RMS 0.000148968 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573556611 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503258 0.737537 -0.225048 2 6 0 1.506891 -0.730758 -0.224967 3 6 0 0.835815 -1.503531 0.632828 4 6 0 -2.229606 -0.668617 -0.422638 5 6 0 -2.232539 0.658772 -0.422593 6 6 0 0.829112 1.507075 0.633250 7 1 0 2.119132 1.189723 -1.008697 8 1 0 2.125645 -1.179973 -1.008057 9 1 0 0.866566 -2.582805 0.602897 10 1 0 -1.469089 -1.260439 -0.916355 11 1 0 -1.474639 1.253982 -0.916261 12 1 0 0.203475 1.117777 1.424773 13 1 0 -2.986788 1.255422 0.071106 14 1 0 -2.981211 -1.268627 0.071020 15 1 0 0.207572 -1.117248 1.423766 16 1 0 0.854516 2.586484 0.603196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 C 2.490747 1.335415 0.000000 4 C 3.993818 3.742238 3.347819 0.000000 5 C 3.741846 3.994144 3.899265 1.327392 0.000000 6 C 1.335416 2.490746 3.010613 3.899267 3.347854 7 H 1.094477 2.162711 3.405161 4.765335 4.422948 8 H 2.162710 1.094477 2.112073 4.424072 4.766290 9 H 3.480739 2.127312 1.080127 3.781815 4.600425 10 H 3.647556 3.100813 2.787767 1.082772 2.123683 11 H 3.100381 3.647822 3.916855 2.123682 1.082772 12 H 2.134461 2.799574 2.810389 3.538928 3.091539 13 H 4.529506 4.921963 4.747593 2.125801 1.081027 14 H 4.921668 4.529898 3.865293 1.081027 2.125801 15 H 2.799575 2.134462 1.081428 3.090359 3.537999 16 H 2.127312 3.480739 4.090165 4.599981 3.781300 6 7 8 9 10 6 C 0.000000 7 H 2.112073 0.000000 8 H 3.405159 2.369705 0.000000 9 H 4.090164 4.289303 2.479595 0.000000 10 H 3.916904 4.345935 3.596804 3.084164 0.000000 11 H 2.787886 3.595534 4.346793 4.744473 2.514427 12 H 1.081426 3.097853 3.859152 3.848308 3.732863 13 H 3.865285 5.219263 5.764782 5.464716 3.099684 14 H 4.747545 5.763920 5.220368 4.100652 1.805959 15 H 2.810391 3.859152 3.097854 1.804427 2.882337 16 H 1.080127 2.479596 4.289301 5.169304 4.744154 11 12 13 14 15 11 H 0.000000 12 H 2.883584 0.000000 13 H 1.805959 3.468305 0.000000 14 H 3.099684 4.203546 2.524055 0.000000 15 H 3.732063 2.235029 4.202760 3.467157 0.000000 16 H 3.083711 1.804424 4.100057 5.464238 3.848312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998317 2.0450043 1.5311847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708270482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145080668E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000205945 0.000000643 0.000040412 2 6 0.000207153 0.000000264 0.000041514 3 6 0.000103164 0.000000238 -0.000040715 4 6 -0.000295716 -0.000001942 0.000002197 5 6 -0.000295342 0.000000533 0.000002813 6 6 0.000103892 0.000000328 -0.000040295 7 1 0.000024939 0.000000041 0.000009487 8 1 0.000025335 0.000000064 0.000009837 9 1 0.000009063 -0.000000007 -0.000003123 10 1 0.000005788 0.000001097 0.000051500 11 1 0.000005857 -0.000001083 0.000051603 12 1 0.000001430 0.000000166 -0.000009176 13 1 -0.000055742 -0.000001132 -0.000051630 14 1 -0.000055808 0.000000880 -0.000051729 15 1 0.000001069 -0.000000145 -0.000009470 16 1 0.000008973 0.000000055 -0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295716 RMS 0.000079955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560399 Magnitude of analytic gradient = 0.0005539433 Magnitude of difference = 0.0000076852 Angle between gradients (degrees)= 0.7633 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854656439 at pt 105 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71031 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515272 0.737570 -0.222634 2 6 0 1.518991 -0.730737 -0.222477 3 6 0 0.842047 -1.503513 0.630707 4 6 0 -2.247081 -0.668653 -0.422834 5 6 0 -2.249988 0.658725 -0.422747 6 6 0 0.835396 1.507091 0.631158 7 1 0 2.136277 1.189765 -1.002262 8 1 0 2.143126 -1.179945 -1.001335 9 1 0 0.873092 -2.582802 0.600999 10 1 0 -1.467250 -1.260363 -0.887219 11 1 0 -1.472748 1.253908 -0.887041 12 1 0 0.204820 1.117862 1.418830 13 1 0 -3.023724 1.255348 0.041381 14 1 0 -3.018196 -1.268723 0.041215 15 1 0 0.208610 -1.117314 1.417580 16 1 0 0.860967 2.586518 0.601213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 C 2.490758 1.335424 0.000000 4 C 4.021547 3.771908 3.368924 0.000000 5 C 3.771398 4.021929 3.917361 1.327381 0.000000 6 C 1.335423 2.490757 3.010612 3.917452 3.368981 7 H 1.094508 2.162738 3.405197 4.796173 4.456137 8 H 2.162739 1.094510 2.112122 4.457577 4.797386 9 H 3.480752 2.127309 1.080144 3.801010 4.616186 10 H 3.650869 3.104838 2.774179 1.083471 2.123985 11 H 3.104240 3.651159 3.907071 2.123987 1.083473 12 H 2.134551 2.799687 2.810481 3.548969 3.102950 13 H 4.576055 4.964918 4.785687 2.126135 1.081685 14 H 4.964591 4.576574 3.912046 1.081686 2.126137 15 H 2.799689 2.134555 1.081462 3.101426 3.547651 16 H 2.127310 3.480752 4.090181 4.615709 3.800384 6 7 8 9 10 6 C 0.000000 7 H 2.112120 0.000000 8 H 3.405195 2.369720 0.000000 9 H 4.090178 4.289329 2.479610 0.000000 10 H 3.907231 4.359102 3.613074 3.072594 0.000000 11 H 2.774268 3.611434 4.360189 4.736831 2.514277 12 H 1.081458 3.097964 3.859293 3.848422 3.710746 13 H 3.912035 5.264893 5.806396 5.498158 3.100598 14 H 4.785745 5.805308 5.266311 4.145152 1.807621 15 H 2.810485 3.859294 3.097970 1.804437 2.853256 16 H 1.080144 2.479610 4.289328 5.169334 4.736509 11 12 13 14 15 11 H 0.000000 12 H 2.854783 0.000000 13 H 1.807621 3.512800 0.000000 14 H 3.100602 4.240454 2.524077 0.000000 15 H 3.709574 2.235180 4.239273 3.511351 0.000000 16 H 3.071966 1.804432 4.144423 5.497671 3.848427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094848 2.0176870 1.5145015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999648899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643043581E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000175525 0.000011641 0.000045144 2 6 0.000176790 -0.000011724 0.000047059 3 6 0.000108388 0.000014268 -0.000042938 4 6 -0.000274539 -0.000219651 0.000001283 5 6 -0.000274505 0.000218320 0.000001729 6 6 0.000109115 -0.000012932 -0.000042003 7 1 0.000015216 -0.000001925 0.000015911 8 1 0.000015104 0.000002313 0.000017138 9 1 0.000008668 0.000000927 -0.000002514 10 1 -0.000272562 0.000143432 0.000210242 11 1 -0.000272385 -0.000145319 0.000210720 12 1 0.000009082 0.000001453 -0.000014404 13 1 0.000229234 -0.000149096 -0.000214329 14 1 0.000229004 0.000150746 -0.000214765 15 1 0.000009248 -0.000001635 -0.000015555 16 1 0.000008617 -0.000000819 -0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274539 RMS 0.000134121 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543190580 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514863 0.737569 -0.222816 2 6 0 1.518579 -0.730738 -0.222661 3 6 0 0.841977 -1.503516 0.630764 4 6 0 -2.246628 -0.668652 -0.422717 5 6 0 -2.249535 0.658726 -0.422631 6 6 0 0.835324 1.507095 0.631215 7 1 0 2.135548 1.189764 -1.002677 8 1 0 2.142383 -1.179947 -1.001759 9 1 0 0.872989 -2.582806 0.601024 10 1 0 -1.466124 -1.260359 -0.884491 11 1 0 -1.471623 1.253905 -0.884313 12 1 0 0.205101 1.117871 1.419152 13 1 0 -3.023966 1.255338 0.038834 14 1 0 -3.018438 -1.268712 0.038668 15 1 0 0.208904 -1.117322 1.417910 16 1 0 0.860868 2.586522 0.601240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 C 2.490751 1.335407 0.000000 4 C 4.020726 3.771029 3.368427 0.000000 5 C 3.770522 4.021104 3.916935 1.327381 0.000000 6 C 1.335407 2.490750 3.010618 3.917023 3.368482 7 H 1.094492 2.162731 3.405175 4.795157 4.455043 8 H 2.162730 1.094492 2.112081 4.456470 4.796358 9 H 3.480748 2.127299 1.080145 3.800532 4.615794 10 H 3.649084 3.102736 2.771724 1.082838 2.123660 11 H 3.102141 3.649369 3.905327 2.123660 1.082837 12 H 2.134518 2.799666 2.810487 3.548961 3.102936 13 H 4.575753 4.964634 4.786144 2.125800 1.081036 14 H 4.964309 4.576269 3.912610 1.081036 2.125800 15 H 2.799666 2.134518 1.081446 3.101427 3.547655 16 H 2.127300 3.480748 4.090188 4.615319 3.799909 6 7 8 9 10 6 C 0.000000 7 H 2.112081 0.000000 8 H 3.405172 2.369721 0.000000 9 H 4.090186 4.289312 2.479574 0.000000 10 H 3.905486 4.357650 3.611308 3.070354 0.000000 11 H 2.771810 3.609682 4.358723 4.735376 2.514270 12 H 1.081444 3.097911 3.859253 3.848431 3.708873 13 H 3.912597 5.263994 5.805567 5.498516 3.099699 14 H 4.786198 5.804488 5.265401 4.145636 1.806093 15 H 2.810489 3.859254 3.097912 1.804427 2.850830 16 H 1.080145 2.479575 4.289309 5.169342 4.735058 11 12 13 14 15 11 H 0.000000 12 H 2.852343 0.000000 13 H 1.806093 3.514406 0.000000 14 H 3.099698 4.241783 2.524056 0.000000 15 H 3.707711 2.235196 4.240615 3.512972 0.000000 16 H 3.069730 1.804424 4.144910 5.498029 3.848436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096184 2.0184687 1.5149213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109783409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632985627E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000184217 0.000000560 0.000035009 2 6 0.000185785 0.000000251 0.000036442 3 6 0.000104810 0.000000334 -0.000028324 4 6 -0.000277488 -0.000001825 -0.000005491 5 6 -0.000276995 0.000000463 -0.000004670 6 6 0.000105762 0.000000274 -0.000027780 7 1 0.000021262 0.000000041 0.000007608 8 1 0.000021777 0.000000045 0.000008060 9 1 0.000009118 0.000000005 -0.000002150 10 1 0.000000795 0.000000945 0.000044250 11 1 0.000000882 -0.000000963 0.000044388 12 1 0.000003417 0.000000147 -0.000006715 13 1 -0.000047603 -0.000001024 -0.000045558 14 1 -0.000047687 0.000000811 -0.000045690 15 1 0.000002946 -0.000000111 -0.000007098 16 1 0.000009002 0.000000047 -0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277488 RMS 0.000073952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138219 Magnitude of analytic gradient = 0.0005123553 Magnitude of difference = 0.0000065043 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847962133 at pt 105 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97135 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526674 0.737601 -0.220534 2 6 0 1.530516 -0.730717 -0.220265 3 6 0 0.848898 -1.503489 0.629174 4 6 0 -2.264641 -0.668693 -0.423357 5 6 0 -2.267509 0.658676 -0.423207 6 6 0 0.842323 1.507109 0.629668 7 1 0 2.151594 1.189807 -0.997035 8 1 0 2.158924 -1.179927 -0.995693 9 1 0 0.880177 -2.582793 0.599635 10 1 0 -1.467017 -1.260311 -0.856573 11 1 0 -1.472440 1.253837 -0.856271 12 1 0 0.208068 1.117955 1.414425 13 1 0 -3.059205 1.255263 0.009489 14 1 0 -3.053750 -1.268798 0.009204 15 1 0 0.211419 -1.117373 1.412824 16 1 0 0.867946 2.586551 0.599726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468323 0.000000 3 C 2.490756 1.335411 0.000000 4 C 4.048810 3.801092 3.390992 0.000000 5 C 3.800412 4.049271 3.936300 1.327372 0.000000 6 C 1.335411 2.490755 3.010605 3.936521 3.391082 7 H 1.094517 2.162758 3.405203 4.825583 4.487744 8 H 2.162759 1.094520 2.112119 4.489638 4.827164 9 H 3.480754 2.127290 1.080161 3.821017 4.632629 10 H 3.654913 3.109753 2.762254 1.083463 2.123936 11 H 3.108914 3.655229 3.898462 2.123939 1.083465 12 H 2.134592 2.799762 2.810561 3.561439 3.117100 13 H 4.620733 5.006240 4.823691 2.126099 1.081630 14 H 5.005867 4.621437 3.958549 1.081632 2.126102 15 H 2.799765 2.134596 1.081469 3.115083 3.559556 16 H 2.127291 3.480755 4.090190 4.632107 3.820232 6 7 8 9 10 6 C 0.000000 7 H 2.112116 0.000000 8 H 3.405201 2.369746 0.000000 9 H 4.090187 4.289331 2.479576 0.000000 10 H 3.898792 4.372317 3.629499 3.062486 0.000000 11 H 2.762298 3.627332 4.373722 4.730137 2.514154 12 H 1.081464 3.097998 3.859374 3.848526 3.690460 13 H 3.958531 5.307523 5.845460 5.531517 3.100522 14 H 4.823901 5.844045 5.309396 4.189388 1.807585 15 H 2.810565 3.859375 3.098006 1.804431 2.826260 16 H 1.080162 2.479575 4.289329 5.169359 4.729822 11 12 13 14 15 11 H 0.000000 12 H 2.828186 0.000000 13 H 1.807586 3.559182 0.000000 14 H 3.100528 4.279100 2.524067 0.000000 15 H 3.688741 2.235331 4.277350 3.557304 0.000000 16 H 3.061611 1.804424 4.188463 5.531016 3.848533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182141 1.9907354 1.4981071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322401995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181824096E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-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 0.000155436 0.000008113 0.000036410 2 6 0.000157141 -0.000008497 0.000038956 3 6 0.000104586 0.000010581 -0.000029466 4 6 -0.000252483 -0.000198212 -0.000005150 5 6 -0.000251942 0.000196929 -0.000004522 6 6 0.000105564 -0.000009024 -0.000028216 7 1 0.000013569 -0.000001274 0.000011626 8 1 0.000013486 0.000001734 0.000013203 9 1 0.000008454 0.000000709 -0.000001678 10 1 -0.000254704 0.000129215 0.000178227 11 1 -0.000254806 -0.000131303 0.000178855 12 1 0.000008588 0.000000939 -0.000009935 13 1 0.000214976 -0.000134130 -0.000182192 14 1 0.000215019 0.000135982 -0.000182768 15 1 0.000008738 -0.000001172 -0.000011405 16 1 0.000008377 -0.000000589 -0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254806 RMS 0.000121221 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579997570 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526311 0.737600 -0.220700 2 6 0 1.530148 -0.730718 -0.220435 3 6 0 0.848828 -1.503493 0.629219 4 6 0 -2.264228 -0.668692 -0.423242 5 6 0 -2.267097 0.658677 -0.423092 6 6 0 0.842249 1.507113 0.629712 7 1 0 2.150956 1.189805 -0.997408 8 1 0 2.158267 -1.179929 -0.996078 9 1 0 0.880076 -2.582798 0.599648 10 1 0 -1.466016 -1.260310 -0.853938 11 1 0 -1.471439 1.253835 -0.853635 12 1 0 0.208300 1.117965 1.414706 13 1 0 -3.059401 1.255256 0.007034 14 1 0 -3.053946 -1.268787 0.006749 15 1 0 0.211668 -1.117382 1.413116 16 1 0 0.867849 2.586556 0.599742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490752 1.335399 0.000000 4 C 4.048070 3.800298 3.390528 0.000000 5 C 3.799623 4.048526 3.935902 1.327372 0.000000 6 C 1.335399 2.490751 3.010613 3.936120 3.390615 7 H 1.094507 2.162753 3.405189 4.824679 4.486772 8 H 2.162752 1.094507 2.112088 4.488648 4.826244 9 H 3.480752 2.127282 1.080162 3.820569 4.632262 10 H 3.653307 3.107860 2.759963 1.082891 2.123645 11 H 3.107026 3.653617 3.896839 2.123644 1.082891 12 H 2.134569 2.799749 2.810571 3.561403 3.117056 13 H 4.620454 5.005976 4.824113 2.125797 1.081046 14 H 5.005605 4.621153 3.959066 1.081046 2.125797 15 H 2.799750 2.134570 1.081457 3.115059 3.559539 16 H 2.127284 3.480753 4.090199 4.631743 3.819789 6 7 8 9 10 6 C 0.000000 7 H 2.112088 0.000000 8 H 3.405185 2.369745 0.000000 9 H 4.090196 4.289319 2.479548 0.000000 10 H 3.897169 4.371056 3.627960 3.060397 0.000000 11 H 2.760003 3.625812 4.372443 4.728785 2.514151 12 H 1.081454 3.097962 3.859348 3.848539 3.688667 13 H 3.959045 5.306695 5.844692 5.531847 3.099713 14 H 4.824318 5.843288 5.308552 4.189831 1.806205 15 H 2.810574 3.859349 3.097963 1.804424 2.823930 16 H 1.080163 2.479549 4.289315 5.169369 4.728476 11 12 13 14 15 11 H 0.000000 12 H 2.825837 0.000000 13 H 1.806206 3.560654 0.000000 14 H 3.099712 4.280325 2.524049 0.000000 15 H 3.686960 2.235350 4.278594 3.558796 0.000000 16 H 3.059529 1.804419 4.188909 5.531346 3.848546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183436 1.9914338 1.4984823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422126830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173524080E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000161683 0.000000481 0.000029218 2 6 0.000163800 0.000000235 0.000031151 3 6 0.000102950 0.000000414 -0.000017963 4 6 -0.000255192 -0.000001716 -0.000010956 5 6 -0.000254525 0.000000395 -0.000009849 6 6 0.000104254 0.000000240 -0.000017216 7 1 0.000017715 0.000000039 0.000005819 8 1 0.000018413 0.000000029 0.000006430 9 1 0.000008913 0.000000015 -0.000001318 10 1 -0.000002489 0.000000817 0.000038044 11 1 -0.000002373 -0.000000865 0.000038229 12 1 0.000004915 0.000000131 -0.000004550 13 1 -0.000040493 -0.000000921 -0.000040149 14 1 -0.000040604 0.000000745 -0.000040327 15 1 0.000004275 -0.000000080 -0.000005068 16 1 0.000008758 0.000000040 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255192 RMS 0.000067305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673335 Magnitude of analytic gradient = 0.0004663000 Magnitude of difference = 0.0000055994 Angle between gradients (degrees)= 0.6754 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860313672 at pt 121 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23245 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537822 0.737631 -0.218600 2 6 0 1.541854 -0.730698 -0.218159 3 6 0 0.856342 -1.503456 0.628133 4 6 0 -2.282618 -0.668738 -0.424275 5 6 0 -2.285427 0.658624 -0.424028 6 6 0 0.849885 1.507126 0.628696 7 1 0 2.165774 1.189846 -0.992659 8 1 0 2.173854 -1.179917 -0.990670 9 1 0 0.887856 -2.582775 0.598766 10 1 0 -1.469050 -1.260289 -0.826854 11 1 0 -1.474354 1.253766 -0.826360 12 1 0 0.212838 1.118052 1.411228 13 1 0 -3.093204 1.255182 -0.022198 14 1 0 -3.087863 -1.268864 -0.022668 15 1 0 0.215500 -1.117417 1.409077 16 1 0 0.875461 2.586584 0.598668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490752 1.335400 0.000000 4 C 4.076265 3.830524 3.414291 0.000000 5 C 3.829578 4.076846 3.956304 1.327365 0.000000 6 C 1.335399 2.490751 3.010589 3.956730 3.414434 7 H 1.094527 2.162780 3.405210 4.854440 4.518708 8 H 2.162781 1.094530 2.112118 4.521311 4.856594 9 H 3.480753 2.127268 1.080178 3.842142 4.650000 10 H 3.661001 3.117133 2.753827 1.083465 2.123904 11 H 3.115922 3.661354 3.892295 2.123908 1.083468 12 H 2.134629 2.799832 2.810630 3.576171 3.133778 13 H 4.663993 5.046373 4.861267 2.126072 1.081597 14 H 5.045927 4.664989 4.004414 1.081600 2.126077 15 H 2.799835 2.134634 1.081470 3.130988 3.573406 16 H 2.127270 3.480754 4.090191 4.649409 3.841113 6 7 8 9 10 6 C 0.000000 7 H 2.112113 0.000000 8 H 3.405208 2.369778 0.000000 9 H 4.090187 4.289333 2.479538 0.000000 10 H 3.892899 4.386638 3.647471 3.055547 0.000000 11 H 2.753809 3.644485 4.388534 4.725469 2.514060 12 H 1.081463 3.098029 3.859450 3.848618 3.673454 13 H 4.004383 5.348168 5.882987 5.564561 3.100474 14 H 4.861713 5.881058 5.350758 4.233070 1.807580 15 H 2.810635 3.859452 3.098039 1.804422 2.803125 16 H 1.080178 2.479538 4.289330 5.169374 4.725175 11 12 13 14 15 11 H 0.000000 12 H 2.805679 0.000000 13 H 1.807582 3.606027 0.000000 14 H 3.100483 4.318340 2.524052 0.000000 15 H 3.670871 2.235472 4.315703 3.603476 0.000000 16 H 3.054299 1.804413 4.231833 5.564035 3.848628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259107 1.9635878 1.4816882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578698306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772086035E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 0.000134851 0.000005056 0.000027875 2 6 0.000137291 -0.000005819 0.000031397 3 6 0.000098022 0.000007483 -0.000018548 4 6 -0.000227490 -0.000183746 -0.000009328 5 6 -0.000226198 0.000182493 -0.000008431 6 6 0.000099425 -0.000005617 -0.000016806 7 1 0.000011853 -0.000000720 0.000007823 8 1 0.000011851 0.000001280 0.000009914 9 1 0.000008019 0.000000523 -0.000000968 10 1 -0.000242888 0.000119576 0.000154088 11 1 -0.000243398 -0.000122080 0.000154952 12 1 0.000007943 0.000000517 -0.000006125 13 1 0.000207179 -0.000123860 -0.000157828 14 1 0.000207613 0.000126116 -0.000158623 15 1 0.000008028 -0.000000815 -0.000008057 16 1 0.000007898 -0.000000387 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243398 RMS 0.000111107 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575315147 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537485 0.737631 -0.218758 2 6 0 1.541511 -0.730699 -0.218321 3 6 0 0.856269 -1.503461 0.628173 4 6 0 -2.282227 -0.668737 -0.424162 5 6 0 -2.285036 0.658625 -0.423914 6 6 0 0.849807 1.507131 0.628732 7 1 0 2.165192 1.189844 -0.993007 8 1 0 2.173244 -1.179917 -0.991037 9 1 0 0.887753 -2.582781 0.598771 10 1 0 -1.468139 -1.260290 -0.824255 11 1 0 -1.473445 1.253764 -0.823761 12 1 0 0.213034 1.118064 1.411482 13 1 0 -3.093349 1.255177 -0.024615 14 1 0 -3.088008 -1.268853 -0.025086 15 1 0 0.215722 -1.117428 1.409350 16 1 0 0.875364 2.586590 0.598679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490751 1.335391 0.000000 4 C 4.075569 3.829775 3.413843 0.000000 5 C 3.828838 4.076143 3.955919 1.327366 0.000000 6 C 1.335392 2.490750 3.010599 3.956340 3.413981 7 H 1.094521 2.162777 3.405202 4.853601 4.517808 8 H 2.162775 1.094521 2.112095 4.520384 4.855731 9 H 3.480753 2.127263 1.080179 3.841709 4.649644 10 H 3.659521 3.115384 2.751646 1.082934 2.123635 11 H 3.114181 3.659864 3.890754 2.123634 1.082935 12 H 2.134615 2.799827 2.810644 3.576111 3.133707 13 H 4.663708 5.046102 4.861656 2.125795 1.081057 14 H 5.045659 4.664696 4.004885 1.081057 2.125794 15 H 2.799828 2.134616 1.081462 3.130948 3.573375 16 H 2.127265 3.480753 4.090202 4.649058 3.840686 6 7 8 9 10 6 C 0.000000 7 H 2.112095 0.000000 8 H 3.405197 2.369776 0.000000 9 H 4.090198 4.289325 2.479517 0.000000 10 H 3.891358 4.385514 3.646087 3.053558 0.000000 11 H 2.751623 3.643132 4.387383 4.724186 2.514060 12 H 1.081458 3.098006 3.859435 3.848635 3.671707 13 H 4.004850 5.347364 5.882232 5.564863 3.099726 14 H 4.862093 5.880321 5.349929 4.233471 1.806299 15 H 2.810647 3.859437 3.098009 1.804417 2.800855 16 H 1.080179 2.479519 4.289320 5.169385 4.723900 11 12 13 14 15 11 H 0.000000 12 H 2.803379 0.000000 13 H 1.806301 3.607401 0.000000 14 H 3.099725 4.319488 2.524036 0.000000 15 H 3.669144 2.235494 4.316881 3.604881 0.000000 16 H 3.052320 1.804411 4.232238 5.564336 3.848644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260311 1.9642367 1.4820384 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671777570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764840812E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000138962 0.000000412 0.000023246 2 6 0.000141953 0.000000214 0.000025970 3 6 0.000098083 0.000000472 -0.000009684 4 6 -0.000230035 -0.000001682 -0.000014441 5 6 -0.000229079 0.000000379 -0.000012901 6 6 0.000099949 0.000000248 -0.000008607 7 1 0.000014343 0.000000032 0.000004143 8 1 0.000015329 0.000000017 0.000005005 9 1 0.000008495 0.000000023 -0.000000626 10 1 -0.000004482 0.000000746 0.000032970 11 1 -0.000004319 -0.000000830 0.000033229 12 1 0.000005988 0.000000123 -0.000002679 13 1 -0.000034195 -0.000000865 -0.000035544 14 1 -0.000034352 0.000000728 -0.000035793 15 1 0.000005081 -0.000000054 -0.000003412 16 1 0.000008279 0.000000037 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230035 RMS 0.000060218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004179945 Magnitude of analytic gradient = 0.0004172018 Magnitude of difference = 0.0000051509 Angle between gradients (degrees)= 0.6983 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867752407 at pt 140 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49360 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49360 2 -0.04144 -11.23245 3 -0.04140 -10.97135 4 -0.04135 -10.71031 5 -0.04129 -10.44931 6 -0.04123 -10.18831 7 -0.04116 -9.92724 8 -0.04109 -9.66609 9 -0.04102 -9.40488 10 -0.04094 -9.14365 11 -0.04086 -8.88245 12 -0.04078 -8.62129 13 -0.04069 -8.36017 14 -0.04060 -8.09907 15 -0.04049 -7.83795 16 -0.04037 -7.57679 17 -0.04024 -7.31559 18 -0.04008 -7.05435 19 -0.03989 -6.79310 20 -0.03967 -6.53182 21 -0.03941 -6.27054 22 -0.03910 -6.00925 23 -0.03874 -5.74795 24 -0.03832 -5.48666 25 -0.03782 -5.22537 26 -0.03724 -4.96407 27 -0.03657 -4.70278 28 -0.03578 -4.44149 29 -0.03487 -4.18019 30 -0.03382 -3.91890 31 -0.03261 -3.65759 32 -0.03122 -3.39629 33 -0.02965 -3.13498 34 -0.02788 -2.87367 35 -0.02589 -2.61236 36 -0.02368 -2.35105 37 -0.02124 -2.08975 38 -0.01858 -1.82846 39 -0.01570 -1.56718 40 -0.01264 -1.30592 41 -0.00946 -1.04469 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78382 49 -0.02127 1.04509 50 -0.03114 1.30634 51 -0.04159 1.56761 52 -0.05222 1.82888 53 -0.06274 2.09015 54 -0.07290 2.35143 55 -0.08244 2.61272 56 -0.09109 2.87401 57 -0.09858 3.13528 58 -0.10461 3.39650 59 -0.10886 3.65744 60 -0.11120 3.91535 61 -0.11226 4.16571 62 -0.11300 4.42634 63 -0.11358 4.68761 64 -0.11401 4.94892 65 -0.11432 5.21025 66 -0.11452 5.47158 67 -0.11462 5.73293 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537485 0.737631 -0.218758 2 6 0 1.541511 -0.730699 -0.218321 3 6 0 0.856269 -1.503461 0.628173 4 6 0 -2.282227 -0.668737 -0.424162 5 6 0 -2.285036 0.658625 -0.423914 6 6 0 0.849807 1.507131 0.628732 7 1 0 2.165192 1.189844 -0.993007 8 1 0 2.173244 -1.179917 -0.991037 9 1 0 0.887753 -2.582781 0.598771 10 1 0 -1.468139 -1.260290 -0.824255 11 1 0 -1.473445 1.253764 -0.823761 12 1 0 0.213034 1.118064 1.411482 13 1 0 -3.093349 1.255177 -0.024615 14 1 0 -3.088008 -1.268853 -0.025086 15 1 0 0.215722 -1.117428 1.409350 16 1 0 0.875364 2.586590 0.598679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490751 1.335391 0.000000 4 C 4.075569 3.829775 3.413843 0.000000 5 C 3.828838 4.076143 3.955919 1.327366 0.000000 6 C 1.335392 2.490750 3.010599 3.956340 3.413981 7 H 1.094521 2.162777 3.405202 4.853601 4.517808 8 H 2.162775 1.094521 2.112095 4.520384 4.855731 9 H 3.480753 2.127263 1.080179 3.841709 4.649644 10 H 3.659521 3.115384 2.751646 1.082934 2.123635 11 H 3.114181 3.659864 3.890754 2.123634 1.082935 12 H 2.134615 2.799827 2.810644 3.576111 3.133707 13 H 4.663708 5.046102 4.861656 2.125795 1.081057 14 H 5.045659 4.664696 4.004885 1.081057 2.125794 15 H 2.799828 2.134616 1.081462 3.130948 3.573375 16 H 2.127265 3.480753 4.090202 4.649058 3.840686 6 7 8 9 10 6 C 0.000000 7 H 2.112095 0.000000 8 H 3.405197 2.369776 0.000000 9 H 4.090198 4.289325 2.479517 0.000000 10 H 3.891358 4.385514 3.646087 3.053558 0.000000 11 H 2.751623 3.643132 4.387383 4.724186 2.514060 12 H 1.081458 3.098006 3.859435 3.848635 3.671707 13 H 4.004850 5.347364 5.882232 5.564863 3.099726 14 H 4.862093 5.880321 5.349929 4.233471 1.806299 15 H 2.810647 3.859437 3.098009 1.804417 2.800855 16 H 1.080179 2.479519 4.289320 5.169385 4.723900 11 12 13 14 15 11 H 0.000000 12 H 2.803379 0.000000 13 H 1.806301 3.607401 0.000000 14 H 3.099725 4.319488 2.524036 0.000000 15 H 3.669144 2.235494 4.316881 3.604881 0.000000 16 H 3.052320 1.804411 4.232238 5.564336 3.848644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260311 1.9642367 1.4820384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324454 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324437 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851813 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851815 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845159 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859953 0.000000 0.000000 0.000000 14 H 0.000000 0.859951 0.000000 0.000000 15 H 0.000000 0.000000 0.845146 0.000000 16 H 0.000000 0.000000 0.000000 0.852577 Mulliken charges: 1 1 C -0.114550 2 C -0.114544 3 C -0.324454 4 C -0.288594 5 C -0.288566 6 C -0.324437 7 H 0.137067 8 H 0.137067 9 H 0.147424 10 H 0.148187 11 H 0.148185 12 H 0.154841 13 H 0.140047 14 H 0.140049 15 H 0.154854 16 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022518 2 C 0.022524 3 C -0.022176 4 C -0.000358 5 C -0.000334 6 C -0.022173 APT charges: 1 1 C -0.114550 2 C -0.114544 3 C -0.324454 4 C -0.288594 5 C -0.288566 6 C -0.324437 7 H 0.137067 8 H 0.137067 9 H 0.147424 10 H 0.148187 11 H 0.148185 12 H 0.154841 13 H 0.140047 14 H 0.140049 15 H 0.154854 16 H 0.147423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022518 2 C 0.022524 3 C -0.022176 4 C -0.000358 5 C -0.000334 6 C -0.022173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329671777570D+02 E-N=-2.239824472280D+02 KE=-2.079569496920D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.064 52.733 -15.583 -0.029 24.007 This type of calculation cannot be archived. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 16:11:14 2018.