Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9080. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloadditio n-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,lqa,recorrect=never,recalc=-5) pm6 integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,45=2,71=-5,131=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=1/2; 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=200,44=3,45=2,71=-5,131=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=-5,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46965 0.65495 0. H -2.14302 0.18525 0.70767 H -1.44771 0.15685 -0.9632 C -1.40249 2.0976 -0.0008 H -1.32746 2.59486 -0.96036 H -2.01182 2.63284 0.71632 C 1.24476 0.55909 -0.03626 H 1.88153 -0.03996 -0.68509 C 1.32321 1.917 -0.03938 H 2.02333 2.43518 -0.69305 C 0.22863 -0.11794 0.72498 H 0.08124 0.17781 1.75879 H 0.08917 -1.17867 0.56392 C 0.39679 2.70953 0.72096 H 0.21094 2.43793 1.75408 H 0.36302 3.77556 0.54577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Update at all predictor steps = Analytic every 5 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 -1.469649 0.654952 0.000000 2 1 0 -2.143017 0.185251 0.707671 3 1 0 -1.447713 0.156850 -0.963197 4 6 0 -1.402487 2.097596 -0.000801 5 1 0 -1.327459 2.594856 -0.960356 6 1 0 -2.011816 2.632842 0.716316 7 6 0 1.244759 0.559093 -0.036261 8 1 0 1.881533 -0.039957 -0.685093 9 6 0 1.323214 1.917005 -0.039383 10 1 0 2.023329 2.435181 -0.693050 11 6 0 0.228634 -0.117939 0.724981 12 1 0 0.081237 0.177807 1.758795 13 1 0 0.089171 -1.178669 0.563916 14 6 0 0.396793 2.709527 0.720959 15 1 0 0.210942 2.437928 1.754079 16 1 0 0.363018 3.775560 0.545769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.084590 1.809988 0.000000 4 C 1.444207 2.169651 2.166736 0.000000 5 H 2.169269 3.041981 2.440972 1.083348 0.000000 6 H 2.172349 2.451120 3.044587 1.082602 1.811357 7 C 2.716342 3.488585 2.875833 3.062052 3.408018 8 H 3.490368 4.264683 3.346633 3.977710 4.161207 9 C 3.065030 3.946115 3.410222 2.731949 2.886822 10 H 3.981260 4.937879 4.160758 3.511323 3.365224 11 C 2.001780 2.391015 2.394910 2.845332 3.552611 12 H 2.392963 2.460127 3.122077 2.997200 3.901325 13 H 2.471859 2.619849 2.545132 3.643880 4.309262 14 C 2.867868 3.580891 3.571378 2.032930 2.411019 15 H 3.013334 3.422083 3.916381 2.408025 3.124013 16 H 3.659881 4.381410 4.318656 2.496259 2.553466 6 7 8 9 10 6 H 0.000000 7 C 3.933457 0.000000 8 H 4.926050 1.088727 0.000000 9 C 3.493698 1.360179 2.135032 0.000000 10 H 4.278759 2.134771 2.479209 1.089013 0.000000 11 C 3.547744 1.438879 2.174044 2.433794 3.427852 12 H 3.390403 2.172875 3.043201 2.792984 3.857331 13 H 4.354881 2.171500 2.463585 3.386743 4.287289 14 C 2.409834 2.432446 3.426529 1.436826 2.172627 15 H 2.460812 2.793585 3.857506 2.173710 3.045192 16 H 2.640971 3.385541 4.287083 2.172236 2.467371 11 12 13 14 15 11 C 0.000000 12 H 1.085340 0.000000 13 H 1.081915 1.807713 0.000000 14 C 2.832465 2.754321 3.903506 0.000000 15 H 2.755325 2.263845 3.809343 1.084270 0.000000 16 H 3.899938 3.807186 4.961825 1.080861 1.808978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4105304 3.8617199 2.4300200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4791998451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100743331989 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.00D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.97D-03 Max=3.46D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.95D-04 Max=4.54D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.48D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.27D-05 Max=3.14D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.80D-06 Max=5.60D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=8.27D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=1.09D-07 Max=7.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=8.57D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.54 Bohr**3. End of Minotr F.D. properties file 721 does 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 -- -1.04379 -0.94451 -0.91175 -0.80680 -0.74949 Alpha occ. eigenvalues -- -0.65166 -0.61241 -0.58314 -0.51854 -0.50416 Alpha occ. eigenvalues -- -0.49523 -0.47247 -0.46042 -0.43476 -0.42907 Alpha occ. eigenvalues -- -0.33561 -0.32943 Alpha virt. eigenvalues -- 0.03179 0.03549 0.10181 0.18236 0.18876 Alpha virt. eigenvalues -- 0.19415 0.21137 0.21592 0.21793 0.22908 Alpha virt. eigenvalues -- 0.23276 0.23520 0.23897 0.24091 0.24231 Alpha virt. eigenvalues -- 0.24252 0.24864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258494 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869299 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259520 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869377 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862407 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156225 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258064 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870663 0.000000 0.000000 0.000000 14 C 0.000000 4.262286 0.000000 0.000000 15 H 0.000000 0.000000 0.856944 0.000000 16 H 0.000000 0.000000 0.000000 0.870131 Mulliken charges: 1 1 C -0.258494 2 H 0.130701 3 H 0.136394 4 C -0.259520 5 H 0.136488 6 H 0.130623 7 C -0.159615 8 H 0.137593 9 C -0.156225 10 H 0.137441 11 C -0.258064 12 H 0.142700 13 H 0.129337 14 C -0.262286 15 H 0.143056 16 H 0.129869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008601 4 C 0.007591 7 C -0.022021 9 C -0.018783 11 C 0.013973 14 C 0.010640 APT charges: 1 1 C -0.245269 2 H 0.122885 3 H 0.117269 4 C -0.238758 5 H 0.116354 6 H 0.121206 7 C -0.166689 8 H 0.155463 9 C -0.156947 10 H 0.154198 11 C -0.230781 12 H 0.116918 13 H 0.127406 14 C -0.236791 15 H 0.117428 16 H 0.126081 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005114 4 C -0.001199 7 C -0.011226 9 C -0.002749 11 C 0.013542 14 C 0.006718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5890 Y= 0.0166 Z= 0.1020 Tot= 0.5980 N-N= 1.434791998451D+02 E-N=-2.452124989420D+02 KE=-2.097788900074D+01 Exact polarizability: 67.702 0.137 63.185 1.943 0.041 32.728 Approx polarizability: 54.795 0.242 52.541 2.018 0.059 23.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049157990 -0.022428037 0.020993048 2 1 -0.000001975 0.000000144 0.000001151 3 1 -0.000000189 0.000007177 -0.000004843 4 6 0.051384745 0.017512650 0.020611966 5 1 0.000000949 -0.000000674 -0.000002520 6 1 0.000000924 -0.000000551 0.000000148 7 6 -0.000008609 0.000004968 0.000017976 8 1 -0.000001223 -0.000000714 0.000000514 9 6 -0.000013278 -0.000007027 0.000000868 10 1 0.000000520 0.000000859 0.000002260 11 6 -0.049161128 0.022380011 -0.020997729 12 1 0.000006572 0.000004223 -0.000003512 13 1 0.000001406 0.000003032 -0.000003092 14 6 -0.051361702 -0.017475171 -0.020612059 15 1 -0.000002170 -0.000000081 -0.000002878 16 1 -0.000002831 -0.000000810 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.051384745 RMS 0.016745037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2660 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 -1.472196 -0.657776 -0.226561 2 1 0 -2.168472 -1.114435 0.469353 3 1 0 -1.472698 -1.142824 -1.198092 4 6 0 -1.404067 0.798594 -0.227382 5 1 0 -1.353293 1.285032 -1.195433 6 1 0 -2.037579 1.323333 0.478295 7 6 0 1.226816 -0.743233 -0.272239 8 1 0 1.871144 -1.349421 -0.906041 9 6 0 1.304947 0.608866 -0.275305 10 1 0 2.013490 1.133431 -0.913833 11 6 0 0.192293 -1.417815 0.485199 12 1 0 0.072133 -1.133972 1.527522 13 1 0 0.065173 -2.481302 0.325879 14 6 0 0.359603 1.400752 0.481176 15 1 0 0.202772 1.138343 1.523072 16 1 0 0.337894 2.468187 0.307353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085188 0.000000 3 H 1.085883 1.807008 0.000000 4 C 1.457963 2.174726 2.171656 0.000000 5 H 2.174248 3.032074 2.430792 1.084585 0.000000 6 H 2.177447 2.441296 3.035011 1.083821 1.808613 7 C 2.700751 3.495101 2.881711 3.049720 3.409268 8 H 3.481090 4.273807 3.362924 3.975117 4.173857 9 C 3.052750 3.948281 3.411051 2.716073 2.893108 10 H 3.978790 4.945191 4.173206 3.501860 3.381938 11 C 1.963360 2.380231 2.383544 2.822871 3.538183 12 H 2.385062 2.477986 3.132978 2.998944 3.911254 13 H 2.448252 2.622610 2.545400 3.636273 4.302524 14 C 2.844981 3.566156 3.556268 1.993785 2.399671 15 H 3.015424 3.436297 3.926278 2.400302 3.135782 16 H 3.651456 4.375305 4.310917 2.471418 2.553102 6 7 8 9 10 6 H 0.000000 7 C 3.935769 0.000000 8 H 4.933368 1.088269 0.000000 9 C 3.500123 1.354359 2.133846 0.000000 10 H 4.287801 2.133628 2.486942 1.088539 0.000000 11 C 3.533592 1.448796 2.181460 2.433886 3.432623 12 H 3.404425 2.173731 3.033989 2.794191 3.856189 13 H 4.349718 2.174406 2.461771 3.383431 4.289419 14 C 2.398433 2.432358 3.431120 1.446728 2.180104 15 H 2.478902 2.795020 3.856557 2.174695 3.035989 16 H 2.642495 3.382208 4.289209 2.175260 2.465865 11 12 13 14 15 11 C 0.000000 12 H 1.086942 0.000000 13 H 1.082842 1.805351 0.000000 14 C 2.823531 2.757227 3.896299 0.000000 15 H 2.758847 2.276072 3.814975 1.085818 0.000000 16 H 3.892793 3.812478 4.957031 1.081713 1.806853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259244 3.9045417 2.4465473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6325361413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.035671 -2.466363 -0.441750 Rot= 1.000000 0.000010 0.000155 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916413028653E-01 A.U. after 14 cycles NFock= 13 Conv=0.14D-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 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 0.055197497 -0.024512846 0.023806677 2 1 0.000008919 0.000242935 -0.000188124 3 1 -0.000065542 0.000245445 0.000142675 4 6 0.057805023 0.019105796 0.023449099 5 1 -0.000100420 -0.000229965 0.000143852 6 1 -0.000013730 -0.000229142 -0.000182635 7 6 -0.000189785 -0.000216275 -0.000434318 8 1 0.000211068 -0.000117969 0.000479794 9 6 -0.000166651 0.000200448 -0.000433690 10 1 0.000227530 0.000095314 0.000489854 11 6 -0.055153960 0.024621365 -0.023481510 12 1 0.000217262 -0.000214709 -0.000172942 13 1 -0.000188090 0.000111853 -0.000156650 14 6 -0.057805860 -0.019205783 -0.023125145 15 1 0.000245491 0.000198610 -0.000171887 16 1 -0.000228753 -0.000095078 -0.000165049 ------------------------------------------------------------------- Cartesian Forces: Max 0.057805860 RMS 0.018773484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26598 NET REACTION COORDINATE UP TO THIS POINT = 0.26598 # 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 -1.454910 -0.665294 -0.219136 2 1 0 -2.168809 -1.112552 0.467938 3 1 0 -1.473633 -1.140893 -1.197312 4 6 0 -1.385958 0.804427 -0.220054 5 1 0 -1.354464 1.283256 -1.194724 6 1 0 -2.038087 1.321606 0.476952 7 6 0 1.226927 -0.742515 -0.272706 8 1 0 1.872427 -1.350403 -0.902776 9 6 0 1.304979 0.608116 -0.275769 10 1 0 2.014906 1.134277 -0.910522 11 6 0 0.174930 -1.410510 0.478112 12 1 0 0.073745 -1.135188 1.526998 13 1 0 0.063845 -2.479457 0.325241 14 6 0 0.341420 1.395154 0.474186 15 1 0 0.204527 1.139376 1.522640 16 1 0 0.336206 2.466451 0.306670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087090 0.000000 3 H 1.087830 1.804753 0.000000 4 C 1.471338 2.181971 2.178759 0.000000 5 H 2.181446 3.027788 2.427078 1.086393 0.000000 6 H 2.184584 2.437683 3.030787 1.085616 1.806463 7 C 2.683483 3.495212 2.882122 3.036934 3.408437 8 H 3.465243 4.273994 3.365526 3.965662 4.175431 9 C 3.040028 3.947278 3.410126 2.698664 2.893602 10 H 3.969395 4.944883 4.174752 3.485890 3.384616 11 C 1.922987 2.362625 2.365903 2.798170 3.520483 12 H 2.367820 2.480156 3.133094 2.990825 3.911064 13 H 2.427788 2.621744 2.544359 3.630864 4.298826 14 C 2.820096 3.548222 3.538341 1.953142 2.381975 15 H 3.007382 3.437485 3.926065 2.383027 3.136115 16 H 3.645873 4.371541 4.307018 2.450634 2.551960 6 7 8 9 10 6 H 0.000000 7 C 3.934831 0.000000 8 H 4.933093 1.087744 0.000000 9 C 3.500250 1.352887 2.133291 0.000000 10 H 4.287998 2.133089 2.488773 1.088004 0.000000 11 C 3.515950 1.454869 2.189055 2.433146 3.433622 12 H 3.405623 2.173235 3.030738 2.793745 3.854877 13 H 4.346173 2.174228 2.460439 3.381528 4.288686 14 C 2.380645 2.431378 3.431922 1.452690 2.187700 15 H 2.481126 2.794652 3.855325 2.174283 3.032783 16 H 2.641388 3.380314 4.288485 2.175124 2.464605 11 12 13 14 15 11 C 0.000000 12 H 1.089129 0.000000 13 H 1.085522 1.803158 0.000000 14 C 2.810602 2.753669 3.887396 0.000000 15 H 2.755691 2.278325 3.814382 1.087850 0.000000 16 H 3.884099 3.811809 4.953436 1.084327 1.804729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4453739 3.9557956 2.4666448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8497593368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000003 0.000002 0.000066 Rot= 1.000000 0.000002 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.813673001515E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.058607273 -0.024110172 0.025183326 2 1 0.000076785 0.000837282 -0.000589715 3 1 -0.000253117 0.000859989 0.000476145 4 6 0.061491007 0.018504386 0.024954752 5 1 -0.000357991 -0.000815484 0.000446326 6 1 -0.000005506 -0.000794986 -0.000565718 7 6 -0.000215886 0.002659219 -0.001831437 8 1 0.000484118 -0.000466595 0.001314305 9 6 -0.000492898 -0.002728035 -0.001809036 10 1 0.000546110 0.000415071 0.001331364 11 6 -0.058300872 0.024335143 -0.023946386 12 1 0.000516900 -0.000440821 -0.000377250 13 1 -0.000608620 0.000852362 -0.000257712 14 6 -0.061304481 -0.018684353 -0.023717099 15 1 0.000577684 0.000377673 -0.000338401 16 1 -0.000760505 -0.000800677 -0.000273466 ------------------------------------------------------------------- Cartesian Forces: Max 0.061491007 RMS 0.019719179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.53182 # 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 -1.437506 -0.672247 -0.211662 2 1 0 -2.168950 -1.109188 0.465830 3 1 0 -1.474768 -1.137453 -1.195901 4 6 0 -1.367680 0.809737 -0.212630 5 1 0 -1.356019 1.280006 -1.193432 6 1 0 -2.038528 1.318471 0.474944 7 6 0 1.226868 -0.741432 -0.273409 8 1 0 1.874645 -1.352504 -0.897086 9 6 0 1.304805 0.607006 -0.276462 10 1 0 2.017399 1.136141 -0.904760 11 6 0 0.157672 -1.403455 0.471100 12 1 0 0.075953 -1.136928 1.525966 13 1 0 0.061053 -2.476284 0.324029 14 6 0 0.323239 1.389759 0.467224 15 1 0 0.206981 1.140844 1.521762 16 1 0 0.332799 2.463500 0.305379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088542 0.000000 3 H 1.089280 1.801121 0.000000 4 C 1.483628 2.187376 2.183996 0.000000 5 H 2.186734 3.020308 2.420375 1.087779 0.000000 6 H 2.189889 2.431177 3.023427 1.087017 1.802992 7 C 2.665987 3.494753 2.882128 3.023491 3.406458 8 H 3.450058 4.274038 3.369585 3.956821 4.177932 9 C 3.026708 3.945034 3.408010 2.680924 2.893743 10 H 3.960685 4.944243 4.177227 3.470497 3.388802 11 C 1.882929 2.345163 2.348299 2.773518 3.501841 12 H 2.350711 2.482790 3.132618 2.982666 3.909891 13 H 2.405659 2.619536 2.541929 3.623150 4.291911 14 C 2.795170 3.529270 3.519320 1.912546 2.364261 15 H 2.999399 3.438413 3.924871 2.365862 3.136019 16 H 3.637887 4.364470 4.299768 2.427941 2.549353 6 7 8 9 10 6 H 0.000000 7 C 3.932689 0.000000 8 H 4.932494 1.087196 0.000000 9 C 3.499810 1.350692 2.132972 0.000000 10 H 4.288050 2.132798 2.492748 1.087443 0.000000 11 C 3.497455 1.461420 2.196025 2.432430 3.435277 12 H 3.406562 2.172274 3.025384 2.792872 3.852855 13 H 4.339491 2.173883 2.458276 3.378489 4.287987 14 C 2.362855 2.430444 3.433396 1.459193 2.194730 15 H 2.483886 2.793882 3.853403 2.173433 3.027482 16 H 2.638757 3.377269 4.287784 2.174834 2.462558 11 12 13 14 15 11 C 0.000000 12 H 1.091081 0.000000 13 H 1.087165 1.799652 0.000000 14 C 2.798119 2.750679 3.877568 0.000000 15 H 2.753140 2.281542 3.813067 1.089736 0.000000 16 H 3.874465 3.810366 4.947288 1.085912 1.801343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4668475 4.0081246 2.4871540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0909213210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000001 0.000003 0.000122 Rot= 1.000000 0.000004 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706846992938E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.060434759 -0.022972560 0.025973962 2 1 0.000117831 0.001153248 -0.000681603 3 1 -0.000247838 0.001177831 0.000559494 4 6 0.063609590 0.017390152 0.025908130 5 1 -0.000388378 -0.001132049 0.000529362 6 1 0.000015108 -0.001094705 -0.000654850 7 6 -0.000817013 0.003438774 -0.002510447 8 1 0.000686924 -0.000709275 0.001928017 9 6 -0.001183546 -0.003483517 -0.002464013 10 1 0.000778387 0.000636627 0.001953857 11 6 -0.059327902 0.024342955 -0.024406444 12 1 0.000609771 -0.000539851 -0.000473334 13 1 -0.000981754 0.001019057 -0.000431069 14 6 -0.062814667 -0.018748202 -0.024338082 15 1 0.000690808 0.000464188 -0.000435788 16 1 -0.001182081 -0.000942672 -0.000457192 ------------------------------------------------------------------- Cartesian Forces: Max 0.063609590 RMS 0.020172916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 0.79773 # 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 -1.420021 -0.678691 -0.204145 2 1 0 -2.168742 -1.105003 0.463618 3 1 0 -1.475615 -1.133179 -1.194198 4 6 0 -1.349246 0.814592 -0.205109 5 1 0 -1.357370 1.275905 -1.191839 6 1 0 -2.038669 1.314540 0.472834 7 6 0 1.226569 -0.740338 -0.274210 8 1 0 1.877427 -1.355306 -0.889725 9 6 0 1.304386 0.605900 -0.277247 10 1 0 2.020538 1.138651 -0.897296 11 6 0 0.140603 -1.396512 0.464065 12 1 0 0.078163 -1.138865 1.524533 13 1 0 0.057160 -2.472744 0.322255 14 6 0 0.305109 1.384403 0.460184 15 1 0 0.209483 1.142503 1.520466 16 1 0 0.328160 2.460250 0.303494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090061 0.000000 3 H 1.090805 1.797101 0.000000 4 C 1.494960 2.191716 2.188168 0.000000 5 H 2.190869 3.011243 2.411986 1.089271 0.000000 6 H 2.194082 2.423054 3.014524 1.088512 1.799110 7 C 2.648235 3.493638 2.881406 3.009552 3.403530 8 H 3.435257 4.273836 3.374157 3.948237 4.180724 9 C 3.012958 3.941914 3.404938 2.662803 2.893152 10 H 3.952295 4.943292 4.180006 3.455370 3.393502 11 C 1.843182 2.327671 2.330524 2.748895 3.482492 12 H 2.333376 2.485009 3.131414 2.974080 3.907754 13 H 2.382811 2.616360 2.538398 3.614232 4.283193 14 C 2.770156 3.509572 3.499454 1.871948 2.346228 15 H 2.991040 3.438629 3.922714 2.348355 3.135191 16 H 3.628607 4.355593 4.290620 2.404279 2.545526 6 7 8 9 10 6 H 0.000000 7 C 3.929679 0.000000 8 H 4.931577 1.086582 0.000000 9 C 3.498687 1.348488 2.133034 0.000000 10 H 4.287814 2.132890 2.498071 1.086811 0.000000 11 C 3.478376 1.467971 2.202499 2.431787 3.437224 12 H 3.406794 2.170976 3.018748 2.791816 3.850345 13 H 4.331131 2.173596 2.455796 3.375356 4.287696 14 C 2.344853 2.429598 3.435177 1.465751 2.201328 15 H 2.486225 2.792923 3.850988 2.172217 3.020846 16 H 2.634997 3.374114 4.287478 2.174602 2.460216 11 12 13 14 15 11 C 0.000000 12 H 1.093102 0.000000 13 H 1.088737 1.795869 0.000000 14 C 2.785779 2.747949 3.867569 0.000000 15 H 2.750877 2.285148 3.811683 1.091722 0.000000 16 H 3.864657 3.808814 4.940468 1.087442 1.797655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4896930 4.0617747 2.5080016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3483118358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000001 0.000003 0.000161 Rot= 1.000000 0.000006 0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.598621971791E-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 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 0.060673508 -0.021330584 0.026124128 2 1 0.000240380 0.001355526 -0.000683501 3 1 -0.000133319 0.001384559 0.000638962 4 6 0.064163279 0.015966810 0.026258747 5 1 -0.000291784 -0.001346000 0.000616872 6 1 0.000130137 -0.001292473 -0.000658708 7 6 -0.001681497 0.003317000 -0.002752278 8 1 0.000832936 -0.000885031 0.002375579 9 6 -0.002062468 -0.003298622 -0.002682360 10 1 0.000942552 0.000798899 0.002411051 11 6 -0.058634099 0.024028027 -0.024566838 12 1 0.000581341 -0.000587820 -0.000585521 13 1 -0.001275387 0.001078017 -0.000594670 14 6 -0.062648494 -0.018716623 -0.024712458 15 1 0.000671513 0.000514485 -0.000558980 16 1 -0.001508600 -0.000986169 -0.000630025 ------------------------------------------------------------------- Cartesian Forces: Max 0.064163279 RMS 0.020135453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 1.06364 # 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 -1.402491 -0.684654 -0.196591 2 1 0 -2.167965 -1.100221 0.461483 3 1 0 -1.475924 -1.128283 -1.192169 4 6 0 -1.330662 0.819039 -0.197487 5 1 0 -1.358224 1.271151 -1.189888 6 1 0 -2.038257 1.310014 0.470792 7 6 0 1.225988 -0.739357 -0.275038 8 1 0 1.880643 -1.358647 -0.880994 9 6 0 1.303687 0.604930 -0.278051 10 1 0 2.024160 1.141664 -0.888428 11 6 0 0.123776 -1.389643 0.456955 12 1 0 0.080114 -1.140915 1.522638 13 1 0 0.052343 -2.469008 0.319937 14 6 0 0.287052 1.379028 0.453000 15 1 0 0.211741 1.144298 1.518670 16 1 0 0.322487 2.456846 0.301034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091654 0.000000 3 H 1.092417 1.792840 0.000000 4 C 1.505407 2.195194 2.191473 0.000000 5 H 2.194031 3.001018 2.402321 1.090883 0.000000 6 H 2.197339 2.413740 3.004489 1.090112 1.794941 7 C 2.630218 3.491648 2.879709 2.995175 3.399596 8 H 3.420766 4.273202 3.378822 3.939793 4.183481 9 C 2.998843 3.937870 3.400864 2.644263 2.891551 10 H 3.944111 4.941885 4.182763 3.440395 3.398260 11 C 1.803781 2.309949 2.312350 2.724328 3.462405 12 H 2.315608 2.486276 3.129152 2.964884 3.904444 13 H 2.359505 2.612161 2.533695 3.604397 4.272946 14 C 2.745051 3.489105 3.478688 1.831316 2.327585 15 H 2.982102 3.437806 3.919374 2.330235 3.133236 16 H 3.618315 4.345206 4.279847 2.379882 2.540376 6 7 8 9 10 6 H 0.000000 7 C 3.925746 0.000000 8 H 4.930198 1.085944 0.000000 9 C 3.496641 1.346535 2.133555 0.000000 10 H 4.287080 2.133441 2.504438 1.086152 0.000000 11 C 3.458718 1.474299 2.208540 2.431203 3.439336 12 H 3.406013 2.169312 3.011106 2.790625 3.847431 13 H 4.321385 2.173276 2.453124 3.372321 4.287792 14 C 2.326401 2.428826 3.437141 1.472144 2.207559 15 H 2.487569 2.791817 3.848163 2.170592 3.013136 16 H 2.630048 3.371037 4.287543 2.174324 2.457685 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.090369 1.791952 0.000000 14 C 2.773484 2.745371 3.857483 0.000000 15 H 2.748788 2.289004 3.810295 1.093811 0.000000 16 H 3.854773 3.807223 4.933292 1.089055 1.793790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5138048 4.1170127 2.5292083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6222343156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000014 0.000003 0.000194 Rot= 1.000000 0.000007 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491576180387E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.059390287 -0.019275560 0.025639765 2 1 0.000401029 0.001475385 -0.000628254 3 1 0.000033303 0.001513255 0.000706300 4 6 0.063201009 0.014307807 0.026003843 5 1 -0.000128336 -0.001482988 0.000697408 6 1 0.000294176 -0.001412555 -0.000607510 7 6 -0.002584416 0.002873848 -0.002745092 8 1 0.000918964 -0.000995008 0.002700820 9 6 -0.002971254 -0.002780949 -0.002654062 10 1 0.001035218 0.000904099 0.002746599 11 6 -0.056432051 0.023195432 -0.024284071 12 1 0.000483246 -0.000605570 -0.000691083 13 1 -0.001491437 0.001085521 -0.000735786 14 6 -0.060973104 -0.018356940 -0.024687814 15 1 0.000571711 0.000541879 -0.000682031 16 1 -0.001748345 -0.000987656 -0.000779033 ------------------------------------------------------------------- Cartesian Forces: Max 0.063201009 RMS 0.019628848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0012855458 Current lowest Hessian eigenvalue = 0.0001851801 Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 1.32956 # 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 -1.384947 -0.690148 -0.189008 2 1 0 -2.166511 -1.094956 0.459534 3 1 0 -1.475576 -1.122861 -1.189817 4 6 0 -1.311930 0.823107 -0.189762 5 1 0 -1.358430 1.265849 -1.187567 6 1 0 -2.037155 1.305008 0.468926 7 6 0 1.225112 -0.738516 -0.275857 8 1 0 1.884198 -1.362414 -0.871017 9 6 0 1.302687 0.604123 -0.278841 10 1 0 2.028145 1.145088 -0.878273 11 6 0 0.107231 -1.382862 0.449748 12 1 0 0.081676 -1.143060 1.520276 13 1 0 0.046718 -2.465153 0.317079 14 6 0 0.269076 1.373624 0.445632 15 1 0 0.213597 1.146222 1.516346 16 1 0 0.315899 2.453342 0.298004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093306 0.000000 3 H 1.094109 1.788444 0.000000 4 C 1.515016 2.197921 2.194011 0.000000 5 H 2.196303 2.989872 2.391582 1.092611 0.000000 6 H 2.199750 2.403466 2.993552 1.091811 1.790578 7 C 2.611951 3.488690 2.876935 2.980379 3.394611 8 H 3.406521 4.272019 3.383356 3.931392 4.186001 9 C 2.984390 3.932861 3.395746 2.625283 2.888807 10 H 3.936035 4.939905 4.185297 3.425466 3.402813 11 C 1.764782 2.291918 2.293699 2.699868 3.441603 12 H 2.297338 2.486329 3.125707 2.955026 3.899892 13 H 2.335900 2.606936 2.527818 3.593809 4.261312 14 C 2.719874 3.467876 3.457014 1.790635 2.308187 15 H 2.972512 3.435788 3.914762 2.311372 3.129972 16 H 3.607158 4.333459 4.267578 2.354870 2.533858 6 7 8 9 10 6 H 0.000000 7 C 3.920852 0.000000 8 H 4.928245 1.085292 0.000000 9 C 3.493557 1.344881 2.134501 0.000000 10 H 4.285695 2.134416 2.511640 1.085473 0.000000 11 C 3.438518 1.480318 2.214148 2.430651 3.441523 12 H 3.404088 2.167301 3.002580 2.789325 3.844138 13 H 4.310418 2.172893 2.450294 3.369426 4.288212 14 C 2.307369 2.428103 3.439199 1.478291 2.213431 15 H 2.487607 2.790589 3.844953 2.168567 3.004461 16 H 2.623881 3.368077 4.287909 2.173962 2.454983 11 12 13 14 15 11 C 0.000000 12 H 1.097355 0.000000 13 H 1.092070 1.787970 0.000000 14 C 2.761236 2.742932 3.847360 0.000000 15 H 2.746854 2.293083 3.808952 1.096001 0.000000 16 H 3.844871 3.805643 4.925893 1.090769 1.789801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5391129 4.1740016 2.5507861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9131599190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000032 0.000003 0.000227 Rot= 1.000000 0.000008 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.388227107710E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.056589984 -0.016856900 0.024509743 2 1 0.000562277 0.001529878 -0.000535011 3 1 0.000210807 0.001581138 0.000748346 4 6 0.060693327 0.012448182 0.025116500 5 1 0.000057997 -0.001555524 0.000755972 6 1 0.000468251 -0.001466655 -0.000519005 7 6 -0.003405706 0.002357178 -0.002586835 8 1 0.000954948 -0.001047440 0.002922315 9 6 -0.003818294 -0.002194020 -0.002478826 10 1 0.001066878 0.000959650 0.002978744 11 6 -0.052806487 0.021746389 -0.023456286 12 1 0.000354399 -0.000608903 -0.000771441 13 1 -0.001631616 0.001047389 -0.000851893 14 6 -0.057824748 -0.017545233 -0.024146132 15 1 0.000431776 0.000557023 -0.000784391 16 1 -0.001903793 -0.000952153 -0.000901801 ------------------------------------------------------------------- Cartesian Forces: Max 0.060693327 RMS 0.018651164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 1.59548 # 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 -1.367418 -0.695165 -0.181404 2 1 0 -2.164334 -1.089249 0.457854 3 1 0 -1.474522 -1.116931 -1.187170 4 6 0 -1.293049 0.826811 -0.181927 5 1 0 -1.357912 1.260036 -1.184888 6 1 0 -2.035294 1.299580 0.467318 7 6 0 1.223930 -0.737801 -0.276652 8 1 0 1.888057 -1.366544 -0.859786 9 6 0 1.301362 0.603465 -0.279601 10 1 0 2.032429 1.148876 -0.866814 11 6 0 0.091010 -1.376209 0.442436 12 1 0 0.082801 -1.145340 1.517466 13 1 0 0.040343 -2.461246 0.313648 14 6 0 0.251189 1.368209 0.438053 15 1 0 0.214978 1.148312 1.513493 16 1 0 0.308455 2.449785 0.294366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095001 0.000000 3 H 1.095867 1.784015 0.000000 4 C 1.523792 2.199941 2.195809 0.000000 5 H 2.197700 2.977928 2.379827 1.094450 0.000000 6 H 2.201342 2.392330 2.981832 1.093598 1.786111 7 C 2.593448 3.484730 2.873051 2.965158 3.388532 8 H 3.392501 4.270239 3.387687 3.922975 4.188189 9 C 2.969591 3.926853 3.389539 2.605838 2.884852 10 H 3.928007 4.937284 4.187507 3.410514 3.407043 11 C 1.726270 2.273579 2.274584 2.675583 3.420139 12 H 2.278585 2.485064 3.121077 2.944534 3.894125 13 H 2.312122 2.600726 2.520805 3.582576 4.248373 14 C 2.694648 3.445902 3.434435 1.749902 2.287978 15 H 2.962272 3.432517 3.908876 2.291715 3.125336 16 H 3.595221 4.320436 4.253870 2.329316 2.525959 6 7 8 9 10 6 H 0.000000 7 C 3.914965 0.000000 8 H 4.925657 1.084633 0.000000 9 C 3.489375 1.343502 2.135828 0.000000 10 H 4.283572 2.135769 2.519569 1.084782 0.000000 11 C 3.417841 1.485988 2.219291 2.430103 3.443733 12 H 3.400996 2.164976 2.993193 2.787949 3.840477 13 H 4.298337 2.172463 2.447319 3.366685 4.288925 14 C 2.287699 2.427407 3.441307 1.484158 2.218920 15 H 2.486179 2.789269 3.841373 2.166166 2.994828 16 H 2.616494 3.365242 4.288539 2.173522 2.452099 11 12 13 14 15 11 C 0.000000 12 H 1.099571 0.000000 13 H 1.093828 1.783982 0.000000 14 C 2.749092 2.740696 3.837273 0.000000 15 H 2.745129 2.297460 3.807760 1.098288 0.000000 16 H 3.835027 3.804184 4.918382 1.092580 1.785733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655452 4.2328700 2.5727363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2214206171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000053 0.000004 0.000261 Rot= 1.000000 0.000009 0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291163943226E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 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 0.052219407 -0.014091911 0.022704725 2 1 0.000694739 0.001528144 -0.000417052 3 1 0.000368736 0.001596773 0.000754325 4 6 0.056527355 0.010389031 0.023541731 5 1 0.000233863 -0.001569100 0.000779852 6 1 0.000621005 -0.001460107 -0.000405665 7 6 -0.004067583 0.001863209 -0.002330175 8 1 0.000949862 -0.001046551 0.003047481 9 6 -0.004536148 -0.001644822 -0.002211379 10 1 0.001046597 0.000968858 0.003114398 11 6 -0.047759805 0.019604320 -0.021998339 12 1 0.000223635 -0.000610335 -0.000813195 13 1 -0.001694836 0.000960899 -0.000942511 14 6 -0.053136681 -0.016181426 -0.022975899 15 1 0.000282752 0.000568847 -0.000850681 16 1 -0.001972898 -0.000875829 -0.000997615 ------------------------------------------------------------------- Cartesian Forces: Max 0.056527355 RMS 0.017176882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 1.86140 # 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 -1.349930 -0.699665 -0.173783 2 1 0 -2.161421 -1.083074 0.456514 3 1 0 -1.472749 -1.110434 -1.184269 4 6 0 -1.274017 0.830138 -0.173975 5 1 0 -1.356639 1.253692 -1.181877 6 1 0 -2.032633 1.293740 0.466041 7 6 0 1.222422 -0.737191 -0.277417 8 1 0 1.892252 -1.371018 -0.847146 9 6 0 1.299674 0.602935 -0.280324 10 1 0 2.037016 1.153025 -0.853884 11 6 0 0.075169 -1.369758 0.435012 12 1 0 0.083499 -1.147867 1.514236 13 1 0 0.033223 -2.457364 0.309546 14 6 0 0.233408 1.362824 0.430234 15 1 0 0.215867 1.150666 1.510119 16 1 0 0.300145 2.446229 0.290017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096719 0.000000 3 H 1.097678 1.779659 0.000000 4 C 1.531686 2.201223 2.196818 0.000000 5 H 2.198159 2.965210 2.366977 1.096399 0.000000 6 H 2.202072 2.380319 2.969351 1.095465 1.781630 7 C 2.574712 3.479753 2.868037 2.949479 3.381303 8 H 3.378739 4.267869 3.391870 3.914525 4.190040 9 C 2.954407 3.919787 3.382171 2.585888 2.879632 10 H 3.920000 4.933979 4.189373 3.395508 3.410953 11 C 1.688361 2.254991 2.255076 2.651549 3.398071 12 H 2.259428 2.482467 3.115323 2.933498 3.887224 13 H 2.288280 2.593595 2.512699 3.570762 4.234146 14 C 2.669393 3.423202 3.410952 1.709138 2.266949 15 H 2.951436 3.427999 3.901759 2.271270 3.119332 16 H 3.582529 4.306159 4.238694 2.303264 2.516654 6 7 8 9 10 6 H 0.000000 7 C 3.908041 0.000000 8 H 4.922409 1.083975 0.000000 9 C 3.484041 1.342353 2.137504 0.000000 10 H 4.280659 2.137474 2.528200 1.084087 0.000000 11 C 3.396764 1.491269 2.223898 2.429534 3.445944 12 H 3.396788 2.162364 2.982869 2.786545 3.836447 13 H 4.285210 2.172030 2.444192 3.364115 4.289949 14 C 2.267376 2.426722 3.443451 1.489714 2.223955 15 H 2.483208 2.787909 3.837428 2.163408 2.984141 16 H 2.607886 3.362549 4.289443 2.173035 2.449001 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 H 1.095622 1.780053 0.000000 14 C 2.737164 2.738814 3.827333 0.000000 15 H 2.743754 2.302345 3.806916 1.100668 0.000000 16 H 3.825362 3.803048 4.910891 1.094478 1.781639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5930153 4.2937664 2.5950529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5473353933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000076 0.000006 0.000300 Rot= 1.000000 0.000010 0.000187 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203160105298E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 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 0.046182334 -0.010984673 0.020182655 2 1 0.000774844 0.001472654 -0.000284195 3 1 0.000483476 0.001561530 0.000716335 4 6 0.050511295 0.008109333 0.021197344 5 1 0.000372351 -0.001523342 0.000758459 6 1 0.000725870 -0.001393002 -0.000276828 7 6 -0.004504867 0.001418458 -0.002000732 8 1 0.000909907 -0.000991235 0.003074544 9 6 -0.005059970 -0.001169150 -0.001880010 10 1 0.000980196 0.000929694 0.003150937 11 6 -0.041249479 0.016697911 -0.019833151 12 1 0.000112591 -0.000620137 -0.000806422 13 1 -0.001676821 0.000821433 -0.001007246 14 6 -0.046761963 -0.014162170 -0.021058115 15 1 0.000149267 0.000585071 -0.000868200 16 1 -0.001949030 -0.000752374 -0.001065375 ------------------------------------------------------------------- Cartesian Forces: Max 0.050511295 RMS 0.015162513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 2.12732 # 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 -1.332512 -0.703554 -0.166144 2 1 0 -2.157762 -1.076323 0.455605 3 1 0 -1.470254 -1.103218 -1.181163 4 6 0 -1.254839 0.833034 -0.165891 5 1 0 -1.354594 1.246719 -1.178570 6 1 0 -2.029139 1.287441 0.465187 7 6 0 1.220545 -0.736665 -0.278145 8 1 0 1.896918 -1.375862 -0.832729 9 6 0 1.297550 0.602508 -0.281005 10 1 0 2.041996 1.157575 -0.839098 11 6 0 0.059793 -1.363637 0.427454 12 1 0 0.083824 -1.150875 1.510609 13 1 0 0.025277 -2.453610 0.304550 14 6 0 0.215779 1.357555 0.422129 15 1 0 0.216299 1.153490 1.506223 16 1 0 0.290872 2.442761 0.284727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098438 0.000000 3 H 1.099531 1.775500 0.000000 4 C 1.538550 2.201630 2.196874 0.000000 5 H 2.197512 2.951632 2.352783 1.098455 0.000000 6 H 2.201802 2.367281 2.956023 1.097399 1.777246 7 C 2.555727 3.473717 2.861853 2.933272 3.372821 8 H 3.365345 4.264969 3.396114 3.906081 4.191643 9 C 2.938744 3.911553 3.373503 2.565363 2.873065 10 H 3.912029 4.929962 4.190954 3.380482 3.414677 11 C 1.651235 2.236267 2.235287 2.627866 3.375464 12 H 2.240001 2.478568 3.108548 2.922083 3.879328 13 H 2.264473 2.585613 2.503501 3.558376 4.218545 14 C 2.644133 3.399791 3.386541 1.668415 2.245127 15 H 2.940109 3.422285 3.893486 2.250090 3.111994 16 H 3.569028 4.290567 4.221891 2.276730 2.505856 6 7 8 9 10 6 H 0.000000 7 C 3.899999 0.000000 8 H 4.918505 1.083336 0.000000 9 C 3.477470 1.341388 2.139530 0.000000 10 H 4.276934 2.139532 2.537595 1.083405 0.000000 11 C 3.375392 1.496098 2.227834 2.428926 3.448158 12 H 3.391594 2.159478 2.971391 2.785205 3.832036 13 H 4.271053 2.171658 2.440899 3.361757 4.291357 14 C 2.246425 2.426046 3.445645 1.494900 2.228398 15 H 2.478647 2.786604 3.833119 2.160294 2.972157 16 H 2.598034 3.360040 4.290684 2.172553 2.445633 11 12 13 14 15 11 C 0.000000 12 H 1.104115 0.000000 13 H 1.097424 1.776267 0.000000 14 C 2.725664 2.737595 3.817734 0.000000 15 H 2.743021 2.308175 3.806793 1.103132 0.000000 16 H 3.816075 3.802615 4.903609 1.096444 1.777592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6213962 4.3569110 2.6177142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8912880384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000104 0.000010 0.000349 Rot= 1.000000 0.000011 0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127250262714E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.038362485 -0.007555666 0.016899298 2 1 0.000781688 0.001357773 -0.000144012 3 1 0.000534585 0.001468052 0.000628606 4 6 0.042386220 0.005586132 0.017978890 5 1 0.000449053 -0.001410646 0.000681924 6 1 0.000757203 -0.001259026 -0.000139686 7 6 -0.004641532 0.001016466 -0.001604727 8 1 0.000836431 -0.000872335 0.002991240 9 6 -0.005305763 -0.000770819 -0.001494607 10 1 0.000868206 0.000831944 0.003074579 11 6 -0.033230573 0.012965443 -0.016893978 12 1 0.000038027 -0.000647398 -0.000743625 13 1 -0.001568567 0.000622514 -0.001044864 14 6 -0.038500997 -0.011372832 -0.018261351 15 1 0.000052255 0.000612973 -0.000825247 16 1 -0.001818719 -0.000572575 -0.001102440 ------------------------------------------------------------------- Cartesian Forces: Max 0.042386220 RMS 0.012555481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 2.39323 # 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 -1.315198 -0.706637 -0.158462 2 1 0 -2.153320 -1.068759 0.455287 3 1 0 -1.467027 -1.094963 -1.177904 4 6 0 -1.235562 0.835360 -0.157649 5 1 0 -1.351776 1.238895 -1.175004 6 1 0 -2.024758 1.280558 0.464914 7 6 0 1.218208 -0.736211 -0.278821 8 1 0 1.902412 -1.381157 -0.815742 9 6 0 1.294847 0.602163 -0.281634 10 1 0 2.047648 1.162620 -0.821635 11 6 0 0.045034 -1.358101 0.419708 12 1 0 0.083899 -1.154883 1.506586 13 1 0 0.016275 -2.450162 0.298147 14 6 0 0.198425 1.352597 0.413657 15 1 0 0.216378 1.157249 1.501773 16 1 0 0.280379 2.439540 0.277974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100122 0.000000 3 H 1.101413 1.771722 0.000000 4 C 1.544052 2.200827 2.195596 0.000000 5 H 2.195402 2.936935 2.336703 1.100617 0.000000 6 H 2.200231 2.352852 2.941600 1.099371 1.773125 7 C 2.536436 3.466512 2.854390 2.916420 3.362886 8 H 3.352612 4.261698 3.400910 3.897808 4.193266 9 C 2.922407 3.901909 3.363256 2.544155 2.864987 10 H 3.904184 4.925213 4.192440 3.365627 3.418592 11 C 1.615214 2.217599 2.215386 2.604714 3.352398 12 H 2.220537 2.473418 3.100879 2.910622 3.870693 13 H 2.240802 2.576841 2.493087 3.545349 4.201295 14 C 2.618934 3.375708 3.361152 1.627957 2.222587 15 H 2.928511 3.415511 3.884196 2.228323 3.103371 16 H 3.554542 4.273464 4.203061 2.249720 2.493316 6 7 8 9 10 6 H 0.000000 7 C 3.890672 0.000000 8 H 4.914007 1.082762 0.000000 9 C 3.469486 1.340570 2.141954 0.000000 10 H 4.272425 2.142003 2.547927 1.082784 0.000000 11 C 3.353894 1.500342 2.230856 2.428281 3.450424 12 H 3.385689 2.156298 2.958276 2.784123 3.827237 13 H 4.255808 2.171443 2.437423 3.359700 4.293319 14 C 2.224940 2.425408 3.447957 1.499574 2.231965 15 H 2.472443 2.785565 3.828458 2.156793 2.958345 16 H 2.586860 3.357818 4.292428 2.172156 2.441907 11 12 13 14 15 11 C 0.000000 12 H 1.106396 0.000000 13 H 1.099183 1.772751 0.000000 14 C 2.715041 2.737712 3.808871 0.000000 15 H 2.743576 2.315929 3.808172 1.105658 0.000000 16 H 3.807565 3.803678 4.896871 1.098441 1.773711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6504154 4.4226611 2.6406318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2534204919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000141 0.000017 0.000414 Rot= 1.000000 0.000012 0.000255 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667320512858E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.028669926 -0.003901269 0.012830730 2 1 0.000692626 0.001164028 -0.000002641 3 1 0.000500141 0.001294268 0.000487112 4 6 0.031869410 0.002841081 0.013778587 5 1 0.000436983 -0.001211183 0.000539490 6 1 0.000684495 -0.001040952 0.000000206 7 6 -0.004356578 0.000632064 -0.001128447 8 1 0.000718991 -0.000664333 0.002769093 9 6 -0.005131650 -0.000438952 -0.001046858 10 1 0.000698802 0.000648652 0.002853911 11 6 -0.023732378 0.008384413 -0.013142931 12 1 0.000013257 -0.000701072 -0.000620383 13 1 -0.001351663 0.000353442 -0.001051708 14 6 -0.028168531 -0.007699312 -0.014453067 15 1 0.000011347 0.000660345 -0.000710579 16 1 -0.001555177 -0.000321221 -0.001102514 ------------------------------------------------------------------- Cartesian Forces: Max 0.031869410 RMS 0.009315485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.65913 # 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 -1.298113 -0.708471 -0.150660 2 1 0 -2.147970 -1.059858 0.455958 3 1 0 -1.463065 -1.084968 -1.174531 4 6 0 -1.216428 0.836779 -0.149210 5 1 0 -1.348237 1.229719 -1.171219 6 1 0 -2.019376 1.272795 0.465602 7 6 0 1.215214 -0.735837 -0.279380 8 1 0 1.909750 -1.387084 -0.794270 9 6 0 1.291257 0.601886 -0.282155 10 1 0 2.054809 1.168329 -0.799550 11 6 0 0.031259 -1.353814 0.411597 12 1 0 0.084026 -1.161333 1.502106 13 1 0 0.005607 -2.447440 0.288896 14 6 0 0.181738 1.348506 0.404627 15 1 0 0.216415 1.163248 1.496667 16 1 0 0.268026 2.436971 0.268316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101687 0.000000 3 H 1.103299 1.768677 0.000000 4 C 1.547408 2.198006 2.192082 0.000000 5 H 2.191034 2.920520 2.317535 1.102850 0.000000 6 H 2.196682 2.336214 2.925502 1.101285 1.769596 7 C 2.516770 3.457848 2.845411 2.898784 3.351129 8 H 3.341427 4.258549 3.407603 3.890329 4.195739 9 C 2.905024 3.890306 3.350836 2.522169 2.855090 10 H 3.896861 4.919803 4.194448 3.351695 3.423832 11 C 1.581085 2.199412 2.195696 2.582620 3.329107 12 H 2.201597 2.467088 3.092524 2.900083 3.862017 13 H 2.217411 2.567331 2.480916 3.531487 4.181665 14 C 2.594120 3.351177 3.334803 1.588543 2.199597 15 H 2.917331 3.408165 3.874329 2.206476 3.093570 16 H 3.538663 4.254416 4.181212 2.222284 2.478311 6 7 8 9 10 6 H 0.000000 7 C 3.879713 0.000000 8 H 4.909202 1.082412 0.000000 9 C 3.459704 1.339885 2.144946 0.000000 10 H 4.267377 2.145074 2.559532 1.082390 0.000000 11 C 3.332730 1.503694 2.232476 2.427684 3.452946 12 H 3.379884 2.152749 2.942375 2.783871 3.822163 13 H 4.239331 2.171560 2.433796 3.358182 4.296246 14 C 2.203260 2.424958 3.450627 1.503377 2.234033 15 H 2.464520 2.785402 3.823607 2.152817 2.941485 16 H 2.574187 3.356164 4.295083 2.171993 2.437700 11 12 13 14 15 11 C 0.000000 12 H 1.108622 0.000000 13 H 1.100787 1.769774 0.000000 14 C 2.706515 2.741040 3.801792 0.000000 15 H 2.747228 2.328355 3.813164 1.108185 0.000000 16 H 3.800873 3.808397 4.891498 1.100355 1.770277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6791231 4.4914786 2.6633430 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6307202113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000208 0.000029 0.000512 Rot= 1.000000 0.000013 0.000318 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.249351256568E-02 A.U. after 12 cycles NFock= 11 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 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 0.017201611 -0.000360101 0.008048062 2 1 0.000470671 0.000837533 0.000136707 3 1 0.000346226 0.000982900 0.000288585 4 6 0.018868806 0.000087687 0.008574593 5 1 0.000296137 -0.000875674 0.000315809 6 1 0.000456814 -0.000693930 0.000141476 7 6 -0.003392613 0.000219346 -0.000522670 8 1 0.000503320 -0.000292995 0.002347294 9 6 -0.004227236 -0.000152600 -0.000496172 10 1 0.000415366 0.000304489 0.002421520 11 6 -0.013090046 0.003093973 -0.008647185 12 1 0.000046709 -0.000789983 -0.000444508 13 1 -0.000982204 -0.000011268 -0.001015704 14 6 -0.015862370 -0.003120132 -0.009580502 15 1 0.000045772 0.000735908 -0.000519117 16 1 -0.001096964 0.000034847 -0.001048186 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868806 RMS 0.005497825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 2.92492 # 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 -1.282502 -0.707861 -0.142558 2 1 0 -2.141434 -1.048405 0.459251 3 1 0 -1.458945 -1.071534 -1.170964 4 6 0 -1.199427 0.836411 -0.140668 5 1 0 -1.344916 1.218016 -1.167268 6 1 0 -2.012981 1.263511 0.468731 7 6 0 1.211272 -0.735664 -0.279384 8 1 0 1.923059 -1.393899 -0.762291 9 6 0 1.286174 0.601661 -0.282190 10 1 0 2.066993 1.174706 -0.766901 11 6 0 0.020046 -1.353498 0.402488 12 1 0 0.085390 -1.176413 1.496974 13 1 0 -0.008634 -2.447028 0.270688 14 6 0 0.167810 1.347798 0.394553 15 1 0 0.217874 1.177172 1.490660 16 1 0 0.252052 2.436679 0.249777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102683 0.000000 3 H 1.104993 1.767463 0.000000 4 C 1.546506 2.190848 2.183830 0.000000 5 H 2.182414 2.901150 2.292391 1.104852 0.000000 6 H 2.189425 2.315501 2.906542 1.102566 1.767731 7 C 2.497680 3.447322 2.835098 2.881342 3.337560 8 H 3.336216 4.258126 3.421825 3.887238 4.203067 9 C 2.886597 3.875687 3.335443 2.500670 2.843570 10 H 3.892683 4.914930 4.200131 3.343069 3.435593 11 C 1.552596 2.183644 2.177767 2.564729 3.307558 12 H 2.186032 2.460081 3.084455 2.895529 3.857104 13 H 2.195042 2.557447 2.464497 3.516841 4.157633 14 C 2.572475 3.328451 3.309130 1.554772 2.178180 15 H 2.910649 3.403430 3.866865 2.187714 3.083596 16 H 3.520925 4.233021 4.153742 2.195471 2.458345 6 7 8 9 10 6 H 0.000000 7 C 3.866806 0.000000 8 H 4.906084 1.083104 0.000000 9 C 3.447659 1.339424 2.149042 0.000000 10 H 4.263903 2.149289 2.572639 1.083053 0.000000 11 C 3.314563 1.505220 2.231547 2.427862 3.456773 12 H 3.378413 2.148795 2.920379 2.787267 3.818330 13 H 4.221933 2.172445 2.430548 3.358081 4.301369 14 C 2.183680 2.425658 3.454865 1.505137 2.232897 15 H 2.455302 2.789057 3.820190 2.148366 2.918189 16 H 2.560203 3.356170 4.299986 2.172484 2.433151 11 12 13 14 15 11 C 0.000000 12 H 1.110644 0.000000 13 H 1.101817 1.768355 0.000000 14 C 2.705346 2.755679 3.800944 0.000000 15 H 2.761801 2.357319 3.830726 1.110437 0.000000 16 H 3.800341 3.825926 4.890704 1.101688 1.768422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7015151 4.5605905 2.6819856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9815198494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000386 0.000049 0.000669 Rot= 1.000000 0.000014 0.000442 0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376271782045E-03 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 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 0.005487123 0.001789496 0.003236571 2 1 0.000000017 0.000192175 0.000299109 3 1 -0.000009820 0.000356779 0.000027719 4 6 0.005293448 -0.001593201 0.003141877 5 1 -0.000052913 -0.000254528 -0.000015120 6 1 -0.000062242 -0.000063250 0.000318265 7 6 -0.001028635 -0.000324919 0.000386962 8 1 -0.000112917 0.000536413 0.001593924 9 6 -0.001703061 0.000136890 0.000322898 10 1 -0.000282110 -0.000478199 0.001623961 11 6 -0.003341999 -0.001768383 -0.004128129 12 1 0.000111029 -0.000902899 -0.000344435 13 1 -0.000312990 -0.000559077 -0.000873898 14 6 -0.003881700 0.001504379 -0.004384346 15 1 0.000149944 0.000832821 -0.000340120 16 1 -0.000253174 0.000595503 -0.000865238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487123 RMS 0.001864033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26370 NET REACTION COORDINATE UP TO THIS POINT = 3.18862 # 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 -1.276907 -0.704753 -0.135366 2 1 0 -2.136631 -1.038825 0.468625 3 1 0 -1.462522 -1.059357 -1.166866 4 6 0 -1.195828 0.834264 -0.134333 5 1 0 -1.350703 1.208370 -1.163779 6 1 0 -2.010157 1.256384 0.477092 7 6 0 1.209471 -0.735984 -0.275938 8 1 0 1.944213 -1.395189 -0.724306 9 6 0 1.282753 0.601347 -0.279032 10 1 0 2.085049 1.174449 -0.729385 11 6 0 0.016709 -1.364217 0.391800 12 1 0 0.089037 -1.214687 1.491572 13 1 0 -0.020990 -2.454702 0.231733 14 6 0 0.165225 1.358077 0.384054 15 1 0 0.223698 1.213041 1.484650 16 1 0 0.240690 2.444663 0.211893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102513 0.000000 3 H 1.106431 1.769089 0.000000 4 C 1.541151 2.181085 2.173258 0.000000 5 H 2.173274 2.886575 2.270485 1.106210 0.000000 6 H 2.181472 2.298707 2.892259 1.102342 1.769079 7 C 2.490544 3.441291 2.835114 2.875968 3.335156 8 H 3.346515 4.266541 3.451737 3.895945 4.222337 9 C 2.877220 3.865403 3.329072 2.493702 2.843650 10 H 3.897050 4.914915 4.215037 3.351710 3.463269 11 C 1.544745 2.179141 2.170369 2.565225 3.302703 12 H 2.184665 2.455799 3.082005 2.914214 3.872331 13 H 2.185043 2.556710 2.445625 3.511630 4.139286 14 C 2.569982 3.324279 3.301348 1.547763 2.171690 15 H 2.924756 3.416776 3.877843 2.186237 3.081060 16 H 3.513191 4.225193 4.132804 2.185599 2.439964 6 7 8 9 10 6 H 0.000000 7 C 3.860387 0.000000 8 H 4.910320 1.084173 0.000000 9 C 3.441519 1.339341 2.149873 0.000000 10 H 4.270013 2.149885 2.573499 1.083947 0.000000 11 C 3.314063 1.504404 2.227538 2.432350 3.461201 12 H 3.397349 2.146769 2.895577 2.803208 3.824223 13 H 4.217719 2.173880 2.428704 3.361557 4.304635 14 C 2.179744 2.431282 3.460308 1.503726 2.226923 15 H 2.450951 2.805373 3.826554 2.146239 2.892761 16 H 2.559033 3.360511 4.303827 2.173642 2.429220 11 12 13 14 15 11 C 0.000000 12 H 1.112245 0.000000 13 H 1.102815 1.771140 0.000000 14 C 2.726353 2.802055 3.820362 0.000000 15 H 2.807031 2.431470 3.883557 1.111650 0.000000 16 H 3.819699 3.879616 4.906389 1.102726 1.771184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6894258 4.5924875 2.6752945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0151619714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000482 0.000027 0.000291 Rot= 1.000000 0.000005 0.000355 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.379566366746E-03 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 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 0.001504263 0.000100835 0.001309720 2 1 -0.000397778 -0.000588752 0.000487217 3 1 -0.000321680 -0.000262409 0.000152421 4 6 0.002538019 0.000523276 0.001632282 5 1 -0.000287710 0.000269627 0.000130616 6 1 -0.000376979 0.000581904 0.000497575 7 6 0.001086538 -0.000637891 0.001698486 8 1 -0.000773450 0.001121708 0.000561932 9 6 0.000924119 0.000247368 0.001586681 10 1 -0.000813146 -0.000985942 0.000479613 11 6 -0.001306093 -0.001988741 -0.002550040 12 1 0.000000548 -0.000849169 -0.001024268 13 1 0.000315570 -0.000445779 -0.000544208 14 6 -0.002603131 0.001722984 -0.003056553 15 1 0.000087198 0.000772420 -0.000856610 16 1 0.000423712 0.000418561 -0.000504865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056553 RMS 0.001143011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0062537980 Current lowest Hessian eigenvalue = 0.0002503277 Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25619 NET REACTION COORDINATE UP TO THIS POINT = 3.44482 # 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 -1.277005 -0.703377 -0.130110 2 1 0 -2.133361 -1.038055 0.479826 3 1 0 -1.477999 -1.058204 -1.160809 4 6 0 -1.190423 0.837154 -0.127116 5 1 0 -1.364537 1.211850 -1.157469 6 1 0 -2.006282 1.258494 0.487834 7 6 0 1.211945 -0.736260 -0.267714 8 1 0 1.947721 -1.382264 -0.718726 9 6 0 1.283329 0.600430 -0.271294 10 1 0 2.084647 1.162032 -0.723573 11 6 0 0.016168 -1.378333 0.380892 12 1 0 0.083612 -1.257017 1.483093 13 1 0 -0.012942 -2.468178 0.194127 14 6 0 0.158352 1.368905 0.370378 15 1 0 0.220940 1.252996 1.475538 16 1 0 0.248662 2.455061 0.175523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103348 0.000000 3 H 1.108441 1.766802 0.000000 4 C 1.542965 2.184930 2.177981 0.000000 5 H 2.175138 2.886849 2.272891 1.110108 0.000000 6 H 2.182347 2.300076 2.892092 1.105133 1.766645 7 C 2.492967 3.441070 2.852554 2.875199 3.350382 8 H 3.347568 4.267346 3.469295 3.888929 4.230009 9 C 2.876657 3.862976 3.341741 2.489232 2.858380 10 H 3.890071 4.907152 4.220553 3.344755 3.476725 11 C 1.545634 2.178543 2.170681 2.573386 3.313902 12 H 2.181793 2.443247 3.077072 2.932830 3.894228 13 H 2.194882 2.573530 2.443414 3.523476 4.146834 14 C 2.570037 3.325264 3.303488 1.532792 2.162908 15 H 2.940976 3.432651 3.895942 2.175631 3.073785 16 H 3.520909 4.238925 4.136444 2.186362 2.434101 6 7 8 9 10 6 H 0.000000 7 C 3.860943 0.000000 8 H 4.905459 1.078007 0.000000 9 C 3.439603 1.338600 2.138384 0.000000 10 H 4.267612 2.138441 2.547982 1.077990 0.000000 11 C 3.324845 1.504271 2.222628 2.438555 3.457153 12 H 3.418478 2.147009 2.887663 2.822641 3.837357 13 H 4.236479 2.170987 2.420064 3.363524 4.291908 14 C 2.170628 2.439045 3.457878 1.505945 2.224890 15 H 2.436413 2.824563 3.839422 2.146144 2.884053 16 H 2.571786 3.362871 4.290868 2.170216 2.418913 11 12 13 14 15 11 C 0.000000 12 H 1.110907 0.000000 13 H 1.106115 1.771347 0.000000 14 C 2.750935 2.852926 3.844946 0.000000 15 H 2.857285 2.513778 3.942570 1.112983 0.000000 16 H 3.845925 3.939099 4.930220 1.107186 1.770810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6630685 4.6124059 2.6598737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9395235008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000235 0.000053 -0.000962 Rot= 1.000000 -0.000050 -0.000281 0.000009 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.796141818995E-03 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 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 0.001772876 -0.001181922 0.000493615 2 1 -0.000060728 0.000000217 0.000497286 3 1 0.000072350 0.000584710 0.000852186 4 6 -0.005160729 -0.001057416 -0.002240473 5 1 -0.000003576 -0.000590948 0.001046703 6 1 0.000129015 -0.000006635 0.000312611 7 6 -0.001782851 0.000272743 0.002036304 8 1 0.001695224 -0.001504713 -0.000190634 9 6 -0.002351546 -0.000058469 0.001927596 10 1 0.001664072 0.001355019 -0.000200933 11 6 -0.001068779 -0.001341949 -0.002496109 12 1 0.000317305 -0.000571473 -0.000509278 13 1 -0.000591263 0.001301100 -0.000450958 14 6 0.005783802 0.003493014 0.000308021 15 1 0.000289730 0.000545518 -0.000987759 16 1 -0.000704901 -0.001238795 -0.000398179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005783802 RMS 0.001634957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 3.70583 # 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 -1.271399 -0.706778 -0.123802 2 1 0 -2.126132 -1.037103 0.495201 3 1 0 -1.486620 -1.057546 -1.152322 4 6 0 -1.204673 0.831499 -0.128957 5 1 0 -1.377164 1.207609 -1.150884 6 1 0 -2.003243 1.253024 0.500841 7 6 0 1.211771 -0.735938 -0.263671 8 1 0 1.968183 -1.387453 -0.691170 9 6 0 1.284154 0.600824 -0.267782 10 1 0 2.104312 1.164195 -0.700987 11 6 0 0.008953 -1.379858 0.370541 12 1 0 0.085496 -1.292228 1.477424 13 1 0 -0.028522 -2.463580 0.153053 14 6 0 0.172599 1.379327 0.368475 15 1 0 0.225262 1.286716 1.468792 16 1 0 0.240346 2.456438 0.138206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105825 0.000000 3 H 1.107796 1.767406 0.000000 4 C 1.539731 2.174933 2.166855 0.000000 5 H 2.175077 2.882582 2.267799 1.102519 0.000000 6 H 2.183253 2.293428 2.887660 1.100928 1.766984 7 C 2.487277 3.436304 2.859099 2.883437 3.356651 8 H 3.358588 4.277106 3.501023 3.912396 4.258759 9 C 2.874266 3.859404 3.348102 2.503347 2.868915 10 H 3.902449 4.916628 4.246720 3.374505 3.510693 11 C 1.528632 2.166013 2.158642 2.571476 3.306213 12 H 2.178954 2.433342 3.072815 2.958921 3.911082 13 H 2.169734 2.559662 2.409768 3.510043 4.122707 14 C 2.584434 3.337568 3.317255 1.563468 2.177086 15 H 2.958102 3.446313 3.911054 2.191972 3.071926 16 H 3.515673 4.234677 4.122615 2.190864 2.416126 6 7 8 9 10 6 H 0.000000 7 C 3.857041 0.000000 8 H 4.915814 1.085995 0.000000 9 C 3.438477 1.338726 2.144853 0.000000 10 H 4.280688 2.144383 2.555295 1.085224 0.000000 11 C 3.316320 1.504536 2.228423 2.440634 3.465676 12 H 3.434363 2.146943 2.873391 2.840100 3.854232 13 H 4.222987 2.167195 2.420246 3.360177 4.294079 14 C 2.183520 2.440048 3.464396 1.498815 2.218455 15 H 2.429877 2.840027 3.854139 2.146483 2.872939 16 H 2.571653 3.361017 4.295204 2.167410 2.418368 11 12 13 14 15 11 C 0.000000 12 H 1.112982 0.000000 13 H 1.105965 1.771729 0.000000 14 C 2.764035 2.893883 3.854191 0.000000 15 H 2.891983 2.582743 3.982499 1.105463 0.000000 16 H 3.850284 3.983714 4.927381 1.103531 1.771704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6551503 4.6046461 2.6463483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8453765641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000234 -0.000134 0.000058 Rot= 1.000000 0.000025 0.000016 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783707495685E-03 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 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 -0.007633863 0.003116161 -0.001288408 2 1 -0.000148915 -0.000460400 0.000101081 3 1 -0.000272642 -0.000284498 -0.000151345 4 6 0.010738548 0.003516872 0.005576744 5 1 -0.000475901 0.000170224 -0.001139343 6 1 -0.000926336 0.000301151 0.000610382 7 6 0.001426393 -0.000686451 0.001554134 8 1 -0.001591733 0.001059183 0.000608211 9 6 0.003109440 0.000044036 0.001518958 10 1 -0.000771102 -0.000889560 0.000231247 11 6 0.006259634 -0.004905104 -0.000157206 12 1 0.000101166 -0.000082445 -0.001329886 13 1 0.000413853 -0.000210828 0.000185734 14 6 -0.011238519 -0.000837814 -0.007504564 15 1 0.000600974 -0.000026880 0.001060966 16 1 0.000409002 0.000176354 0.000123293 ------------------------------------------------------------------- Cartesian Forces: Max 0.011238519 RMS 0.003241726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25955 NET REACTION COORDINATE UP TO THIS POINT = 3.96538 # 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 -1.284693 -0.700516 -0.125797 2 1 0 -2.123392 -1.035216 0.506260 3 1 0 -1.499653 -1.054739 -1.147992 4 6 0 -1.191869 0.837043 -0.120786 5 1 0 -1.391392 1.205373 -1.149487 6 1 0 -2.003092 1.250203 0.512127 7 6 0 1.214006 -0.736230 -0.260763 8 1 0 1.978337 -1.388432 -0.670634 9 6 0 1.286596 0.600412 -0.264597 10 1 0 2.117982 1.162996 -0.679221 11 6 0 0.019897 -1.389200 0.369166 12 1 0 0.088718 -1.316408 1.469713 13 1 0 -0.035335 -2.465098 0.124374 14 6 0 0.157513 1.377971 0.357168 15 1 0 0.238434 1.312051 1.467956 16 1 0 0.230748 2.454522 0.109969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102241 0.000000 3 H 1.102979 1.768044 0.000000 4 C 1.540366 2.183180 2.174562 0.000000 5 H 2.166042 2.880549 2.262704 1.110722 0.000000 6 H 2.174477 2.288591 2.884823 1.108767 1.771199 7 C 2.502597 3.437433 2.872728 2.878023 3.368642 8 H 3.378971 4.281825 3.526420 3.912196 4.279275 9 C 2.884997 3.859731 3.359032 2.493886 2.884550 10 H 3.918821 4.922068 4.269119 3.372419 3.540996 11 C 1.556031 2.176646 2.173169 2.581586 3.321122 12 H 2.193453 2.429144 3.073072 2.967649 3.925597 13 H 2.176518 2.559371 2.398386 3.507393 4.115090 14 C 2.575524 3.323887 3.306022 1.530319 2.167696 15 H 2.985028 3.465940 3.932661 2.189863 3.085242 16 H 3.508049 4.228154 4.109947 2.166408 2.403734 6 7 8 9 10 6 H 0.000000 7 C 3.859145 0.000000 8 H 4.920681 1.085156 0.000000 9 C 3.442031 1.338618 2.144498 0.000000 10 H 4.290707 2.144607 2.555261 1.086101 0.000000 11 C 3.328569 1.499692 2.217357 2.442282 3.466234 12 H 3.446758 2.144162 2.856035 2.849026 3.857885 13 H 4.222071 2.167526 2.417876 3.360975 4.294835 14 C 2.169920 2.442921 3.467674 1.505330 2.227949 15 H 2.437595 2.852309 3.859202 2.146349 2.857497 16 H 2.569465 3.359336 4.293216 2.166296 2.419197 11 12 13 14 15 11 C 0.000000 12 H 1.105096 0.000000 13 H 1.104776 1.773362 0.000000 14 C 2.770617 2.915848 3.854940 0.000000 15 H 2.924355 2.632721 4.018335 1.115680 0.000000 16 H 3.858217 4.011108 4.926831 1.106992 1.774662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6501401 4.6030031 2.6371845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7722887526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000012 -0.000098 0.000096 Rot= 1.000000 -0.000019 -0.000046 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.986043708735E-03 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 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 0.007507206 -0.002480486 0.005507100 2 1 -0.000981739 0.000007139 0.000221260 3 1 -0.000460916 -0.000117533 -0.001090960 4 6 -0.008286175 -0.001942624 -0.000523865 5 1 0.000731457 0.000263292 0.001524013 6 1 0.001183194 0.000274417 -0.000702434 7 6 0.003144546 -0.000255748 0.002354466 8 1 -0.000802633 0.001038785 -0.000322569 9 6 0.000980844 0.000446187 0.002328869 10 1 -0.001883940 -0.000896761 0.000241338 11 6 -0.008304505 0.000016922 -0.007908179 12 1 0.000168653 0.000196583 0.001165896 13 1 0.001234772 -0.000467870 0.000695811 14 6 0.006012881 0.004269061 -0.001062156 15 1 -0.000845417 -0.000279811 -0.003009651 16 1 0.000601771 -0.000071552 0.000581061 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304505 RMS 0.002895456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25400 NET REACTION COORDINATE UP TO THIS POINT = 4.21937 # 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 -1.276228 -0.705332 -0.117037 2 1 0 -2.124708 -1.032838 0.518068 3 1 0 -1.523292 -1.051004 -1.145799 4 6 0 -1.201308 0.834522 -0.119395 5 1 0 -1.403357 1.207175 -1.140558 6 1 0 -1.995757 1.251905 0.523711 7 6 0 1.217884 -0.735833 -0.253866 8 1 0 1.983883 -1.380399 -0.659845 9 6 0 1.289517 0.600218 -0.258540 10 1 0 2.121994 1.155142 -0.668105 11 6 0 0.008146 -1.391765 0.355205 12 1 0 0.090388 -1.347102 1.463227 13 1 0 -0.024041 -2.471446 0.097910 14 6 0 0.163908 1.387467 0.349693 15 1 0 0.235349 1.336621 1.452400 16 1 0 0.235310 2.459628 0.082172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109295 0.000000 3 H 1.113051 1.769317 0.000000 4 C 1.541678 2.178545 2.170804 0.000000 5 H 2.172888 2.879070 2.261368 1.105653 0.000000 6 H 2.181526 2.288386 2.883379 1.104057 1.767125 7 C 2.498049 3.443401 2.899815 2.887315 3.381185 8 H 3.373229 4.288216 3.555971 3.917065 4.289524 9 C 2.882279 3.863538 3.380187 2.505687 2.897918 10 H 3.913177 4.922270 4.287585 3.383521 3.557249 11 C 1.530953 2.168967 2.171275 2.577669 3.314233 12 H 2.185576 2.428732 3.081989 2.988755 3.941486 13 H 2.175622 2.580489 2.410855 3.516050 4.119293 14 C 2.582951 3.335264 3.321036 1.545835 2.170178 15 H 2.986230 3.472345 3.942615 2.187835 3.070105 16 H 3.513034 4.237571 4.114017 2.178410 2.397694 6 7 8 9 10 6 H 0.000000 7 C 3.857877 0.000000 8 H 4.916031 1.080295 0.000000 9 C 3.439424 1.337978 2.136828 0.000000 10 H 4.287850 2.136538 2.539313 1.081065 0.000000 11 C 3.321598 1.504886 2.221259 2.446752 3.464427 12 H 3.462590 2.143200 2.844973 2.862595 3.864095 13 H 4.234656 2.162979 2.407559 3.359705 4.283035 14 C 2.170901 2.446130 3.463027 1.502233 2.219006 15 H 2.418154 2.858633 3.860201 2.140298 2.844100 16 H 2.575114 3.359962 4.284146 2.164450 2.413333 11 12 13 14 15 11 C 0.000000 12 H 1.111968 0.000000 13 H 1.110382 1.772381 0.000000 14 C 2.783599 2.953512 3.871683 0.000000 15 H 2.949500 2.687657 4.050099 1.106188 0.000000 16 H 3.867737 4.052100 4.937916 1.107337 1.771630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6410962 4.6062476 2.6243502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7126431867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000119 0.000048 -0.000429 Rot= 1.000000 -0.000027 -0.000238 0.000017 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136349936119E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 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 -0.007269363 0.001678771 -0.001205188 2 1 0.001330873 0.000136280 -0.000709849 3 1 0.001381839 0.000346684 0.002486131 4 6 0.002715825 0.000276745 0.002822391 5 1 0.000020192 -0.000023405 -0.000294590 6 1 -0.000554629 0.000014967 0.000109037 7 6 -0.001384497 0.000395714 0.002562881 8 1 0.000643416 -0.000962190 -0.000647063 9 6 0.000010965 -0.000276644 0.002446864 10 1 0.000573767 0.000769998 -0.000666635 11 6 0.005266727 -0.005656971 -0.002295274 12 1 -0.000589158 0.000531552 -0.001159951 13 1 -0.000303832 0.001643914 0.000677098 14 6 -0.001954474 0.001974142 -0.005940177 15 1 -0.000152113 -0.000259529 0.001204525 16 1 0.000264460 -0.000590028 0.000609799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269363 RMS 0.002125468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23879 NET REACTION COORDINATE UP TO THIS POINT = 4.45816 # 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 -1.286983 -0.701214 -0.113326 2 1 0 -2.118196 -1.033865 0.532146 3 1 0 -1.520793 -1.052950 -1.129557 4 6 0 -1.202116 0.835739 -0.112113 5 1 0 -1.411924 1.209500 -1.131172 6 1 0 -1.993167 1.254271 0.536986 7 6 0 1.221271 -0.736570 -0.247328 8 1 0 2.001244 -1.378427 -0.644730 9 6 0 1.292198 0.599764 -0.251285 10 1 0 2.132331 1.153228 -0.654640 11 6 0 0.014504 -1.404511 0.344203 12 1 0 0.077201 -1.367275 1.445949 13 1 0 -0.022105 -2.475948 0.074600 14 6 0 0.161845 1.395582 0.335615 15 1 0 0.222091 1.360282 1.438241 16 1 0 0.243384 2.464651 0.058849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103723 0.000000 3 H 1.100505 1.765931 0.000000 4 C 1.539295 2.179379 2.168846 0.000000 5 H 2.168512 2.880648 2.265068 1.105530 0.000000 6 H 2.178422 2.291555 2.885095 1.105559 1.767088 7 C 2.512080 3.442092 2.897816 2.891927 3.391471 8 H 3.399036 4.298086 3.570117 3.930359 4.310882 9 C 2.892016 3.861774 3.378720 2.509314 2.908308 10 H 3.927300 4.925324 4.293959 3.393180 3.576589 11 C 1.548492 2.172811 2.157012 2.589808 3.323323 12 H 2.176229 2.401242 3.047231 2.986215 3.936853 13 H 2.187445 2.585063 2.391858 3.520591 4.119224 14 C 2.587896 3.337578 3.312599 1.540868 2.159361 15 H 2.989052 3.468414 3.931275 2.169587 3.048708 16 H 3.520563 4.247433 4.110735 2.184502 2.394075 6 7 8 9 10 6 H 0.000000 7 C 3.861503 0.000000 8 H 4.927765 1.085480 0.000000 9 C 3.441421 1.338221 2.137939 0.000000 10 H 4.295337 2.137117 2.535065 1.083901 0.000000 11 C 3.337219 1.500780 2.219416 2.450352 3.467694 12 H 3.461956 2.138661 2.841303 2.868111 3.871558 13 H 4.244223 2.162188 2.411624 3.360595 4.283025 14 C 2.169008 2.451179 3.469812 1.501824 2.218593 15 H 2.393923 2.869894 3.873588 2.139630 2.841134 16 H 2.587623 3.361224 4.284197 2.161943 2.407700 11 12 13 14 15 11 C 0.000000 12 H 1.104156 0.000000 13 H 1.105443 1.766244 0.000000 14 C 2.803980 2.978823 3.884677 0.000000 15 H 2.980619 2.731414 4.078703 1.104835 0.000000 16 H 3.886415 4.078642 4.947752 1.107319 1.767147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6274214 4.5999585 2.6046618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6284310667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000292 0.000120 0.000071 Rot= 1.000000 0.000034 -0.000004 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154826979241E-02 A.U. after 12 cycles NFock= 11 Conv=0.17D-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 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 0.004821017 -0.001892274 0.003224694 2 1 -0.000610804 -0.000028763 0.000195386 3 1 -0.001657000 -0.000294074 -0.002998696 4 6 -0.000156315 0.000921143 0.000250700 5 1 -0.000786313 -0.000028953 -0.000991898 6 1 -0.000137659 -0.000066883 -0.000059643 7 6 0.001121271 -0.000085634 0.001128332 8 1 -0.000948911 0.000359572 0.000086338 9 6 0.000205200 -0.000220690 0.001194955 10 1 -0.000300463 0.000081347 -0.000041472 11 6 -0.002966859 0.000963182 -0.003964987 12 1 0.000947152 0.000004148 0.002774291 13 1 -0.000422372 0.000190183 -0.000230286 14 6 0.000266124 0.000898226 -0.003232638 15 1 0.001228572 -0.000036516 0.002696959 16 1 -0.000602641 -0.000764013 -0.000032035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821017 RMS 0.001531531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23643 NET REACTION COORDINATE UP TO THIS POINT = 4.69459 # 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 -1.282008 -0.704035 -0.109167 2 1 0 -2.108656 -1.033849 0.547229 3 1 0 -1.551591 -1.046250 -1.132043 4 6 0 -1.203290 0.836194 -0.109715 5 1 0 -1.445467 1.205774 -1.131044 6 1 0 -1.990568 1.249887 0.550748 7 6 0 1.223011 -0.736338 -0.240598 8 1 0 2.004422 -1.375801 -0.629158 9 6 0 1.293940 0.598918 -0.244524 10 1 0 2.138610 1.151086 -0.637092 11 6 0 0.009320 -1.407606 0.333893 12 1 0 0.087911 -1.406051 1.445957 13 1 0 -0.033426 -2.472678 0.034908 14 6 0 0.161669 1.401021 0.327079 15 1 0 0.250612 1.406641 1.444827 16 1 0 0.235325 2.462293 0.018037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105884 0.000000 3 H 1.111784 1.769302 0.000000 4 C 1.542240 2.179065 2.170268 0.000000 5 H 2.172170 2.876166 2.254523 1.112813 0.000000 6 H 2.180678 2.286790 2.880405 1.107773 1.768476 7 C 2.508672 3.436450 2.930723 2.894291 3.418402 8 H 3.394448 4.291646 3.606484 3.930923 4.337990 9 C 2.889899 3.856224 3.404602 2.512096 2.942541 10 H 3.926933 4.920958 4.323291 3.397878 3.618368 11 C 1.535852 2.161257 2.171633 2.588793 3.330496 12 H 2.188130 2.402322 3.076281 3.019102 3.976658 13 H 2.169750 2.576681 2.387739 3.512568 4.109053 14 C 2.589551 3.336380 3.324670 1.540431 2.178791 15 H 3.036243 3.511100 3.988091 2.203597 3.090655 16 H 3.513419 4.242322 4.101905 2.174886 2.392549 6 7 8 9 10 6 H 0.000000 7 C 3.859846 0.000000 8 H 4.924060 1.081894 0.000000 9 C 3.441542 1.337144 2.133598 0.000000 10 H 4.297772 2.134924 2.530460 1.082805 0.000000 11 C 3.332994 1.501228 2.215605 2.451724 3.467505 12 H 3.489338 2.140428 2.824894 2.886543 3.883737 13 H 4.237215 2.160882 2.407684 3.357780 4.277966 14 C 2.169100 2.452959 3.467112 1.500712 2.213682 15 H 2.418024 2.894577 3.888347 2.143562 2.822097 16 H 2.590040 3.357626 4.275457 2.159113 2.402280 11 12 13 14 15 11 C 0.000000 12 H 1.114838 0.000000 13 H 1.107068 1.772985 0.000000 14 C 2.812763 3.022744 3.889598 0.000000 15 H 3.035190 2.817394 4.137350 1.121295 0.000000 16 H 3.889339 4.126108 4.942312 1.107804 1.774927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6152144 4.6036449 2.5960186 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4965404657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000476 0.000153 -0.000334 Rot= 1.000000 -0.000019 -0.000440 0.000019 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153783458765E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 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 -0.002876704 0.001570367 -0.000493052 2 1 -0.000510144 0.000214174 -0.000220598 3 1 0.001197264 0.000349559 0.002039579 4 6 -0.001140353 0.000209108 0.001160354 5 1 0.001866471 -0.000679669 0.002688192 6 1 0.000679951 -0.000469989 -0.000535807 7 6 -0.000432459 -0.000112954 0.001303551 8 1 0.000555811 -0.000799208 -0.000452560 9 6 -0.000137207 0.000533170 0.001357370 10 1 0.000464932 0.000327076 -0.000355007 11 6 0.001999236 -0.002609428 -0.000334699 12 1 -0.000553174 0.000651728 -0.002360330 13 1 0.000364508 -0.000019114 0.000420927 14 6 0.000375406 0.002530097 0.001023943 15 1 -0.001757774 -0.001217516 -0.005713620 16 1 -0.000095764 -0.000477401 0.000471758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713620 RMS 0.001445772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24091 NET REACTION COORDINATE UP TO THIS POINT = 4.93550 # 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 -1.288747 -0.701944 -0.102541 2 1 0 -2.115831 -1.026447 0.559580 3 1 0 -1.568257 -1.042303 -1.122072 4 6 0 -1.205534 0.835703 -0.103622 5 1 0 -1.438424 1.204264 -1.117025 6 1 0 -1.986588 1.249624 0.561231 7 6 0 1.227047 -0.735957 -0.234445 8 1 0 2.015966 -1.376444 -0.612162 9 6 0 1.299042 0.600123 -0.238863 10 1 0 2.156191 1.150625 -0.616351 11 6 0 0.011264 -1.415600 0.323379 12 1 0 0.086566 -1.429331 1.433393 13 1 0 -0.034756 -2.475269 0.003888 14 6 0 0.161141 1.407196 0.314052 15 1 0 0.226721 1.406896 1.414563 16 1 0 0.226886 2.463160 -0.004491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108050 0.000000 3 H 1.110592 1.768628 0.000000 4 C 1.539898 2.176254 2.166960 0.000000 5 H 2.164535 2.871577 2.250321 1.103204 0.000000 6 H 2.176280 2.279739 2.874272 1.106077 1.766092 7 C 2.519480 3.448143 2.948805 2.899082 3.412937 8 H 3.411128 4.308970 3.635699 3.940846 4.341400 9 C 2.900107 3.865825 3.420384 2.519264 2.937666 10 H 3.945075 4.936865 4.351575 3.415152 3.629713 11 C 1.542965 2.175262 2.173377 2.594473 3.322657 12 H 2.186246 2.403417 3.068979 3.026932 3.970648 13 H 2.174512 2.595910 2.381764 3.513518 4.094593 14 C 2.593106 3.341782 3.324653 1.539109 2.155869 15 H 3.007567 3.484208 3.956646 2.163909 3.036891 16 H 3.510647 4.240738 4.093873 2.170315 2.365546 6 7 8 9 10 6 H 0.000000 7 C 3.860451 0.000000 8 H 4.928846 1.084107 0.000000 9 C 3.443453 1.338025 2.135450 0.000000 10 H 4.308030 2.137371 2.530961 1.086395 0.000000 11 C 3.339372 1.500403 2.212600 2.457158 3.474092 12 H 3.497918 2.136153 2.812415 2.895725 3.891140 13 H 4.242064 2.161979 2.406739 3.360949 4.281595 14 C 2.167640 2.455628 3.470865 1.500635 2.216237 15 H 2.377320 2.883002 3.880206 2.129454 2.813030 16 H 2.586924 3.359695 4.279326 2.162258 2.412331 11 12 13 14 15 11 C 0.000000 12 H 1.112650 0.000000 13 H 1.107741 1.775441 0.000000 14 C 2.826788 3.050307 3.899758 0.000000 15 H 3.033741 2.839750 4.138789 1.102463 0.000000 16 H 3.898560 4.151950 4.945362 1.104922 1.769014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6149519 4.5944513 2.5799543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4685166096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000379 -0.000333 -0.000232 Rot= 1.000000 -0.000124 0.000101 0.000038 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167042255592E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 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 -0.000143181 -0.001014064 0.000403447 2 1 0.001259684 -0.000089622 -0.000510445 3 1 0.001051340 0.000079512 0.001524209 4 6 -0.000289328 -0.000892443 0.000590933 5 1 -0.001097076 0.000515300 -0.002096241 6 1 -0.000014400 0.000102936 -0.000128847 7 6 -0.000106655 0.000484439 0.000443293 8 1 0.000074214 -0.000012351 -0.000134451 9 6 0.000677754 -0.000127438 0.000186938 10 1 -0.001097575 -0.000511666 0.000092507 11 6 -0.002185357 -0.000293679 -0.001163250 12 1 -0.000322591 0.000197396 -0.001311195 13 1 0.000420426 0.000620865 0.000592103 14 6 -0.000228138 -0.000452517 -0.002849360 15 1 0.001263315 0.000684342 0.004290215 16 1 0.000737567 0.000708990 0.000070146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290215 RMS 0.001070062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22044 NET REACTION COORDINATE UP TO THIS POINT = 5.15594 # 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 -1.289063 -0.703460 -0.096142 2 1 0 -2.106376 -1.027831 0.575420 3 1 0 -1.569187 -1.047515 -1.105522 4 6 0 -1.207492 0.834450 -0.099748 5 1 0 -1.462309 1.198895 -1.116334 6 1 0 -1.980499 1.248248 0.574016 7 6 0 1.229382 -0.735681 -0.228875 8 1 0 2.031684 -1.375572 -0.589540 9 6 0 1.301098 0.599517 -0.232030 10 1 0 2.161858 1.146640 -0.600110 11 6 0 0.006413 -1.420451 0.309296 12 1 0 0.070750 -1.447546 1.412294 13 1 0 -0.029579 -2.476404 -0.024115 14 6 0 0.161826 1.414278 0.305244 15 1 0 0.245039 1.450390 1.418320 16 1 0 0.231482 2.465820 -0.041319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106441 0.000000 3 H 1.102583 1.764802 0.000000 4 C 1.540076 2.175301 2.164300 0.000000 5 H 2.165585 2.869697 2.248977 1.109594 0.000000 6 H 2.176319 2.279558 2.874118 1.105770 1.768683 7 C 2.522146 3.443765 2.949192 2.901781 3.431525 8 H 3.423819 4.312957 3.652414 3.951753 4.371885 9 C 2.902610 3.861491 3.422606 2.523036 2.962712 10 H 3.947874 4.932343 4.357803 3.420576 3.661120 11 C 1.535160 2.165375 2.150188 2.593349 3.324235 12 H 2.162899 2.369894 3.031305 3.021204 3.968359 13 H 2.175963 2.602093 2.362531 3.514960 4.093101 14 C 2.598270 3.343895 3.323716 1.541185 2.169121 15 H 3.047316 3.518694 3.987571 2.189465 3.066391 16 H 3.515594 4.248711 4.088821 2.176104 2.372696 6 7 8 9 10 6 H 0.000000 7 C 3.857971 0.000000 8 H 4.933144 1.087764 0.000000 9 C 3.440849 1.337126 2.136012 0.000000 10 H 4.306741 2.133180 2.525591 1.084313 0.000000 11 C 3.337642 1.501396 2.216223 2.459576 3.473171 12 H 3.489647 2.131341 2.803174 2.899658 3.892595 13 H 4.246985 2.158014 2.404234 3.357859 4.273243 14 C 2.165494 2.459122 3.475669 1.500146 2.211656 15 H 2.388876 2.908795 3.899957 2.136095 2.800093 16 H 2.598843 3.358658 4.277566 2.159522 2.403920 11 12 13 14 15 11 C 0.000000 12 H 1.105205 0.000000 13 H 1.107923 1.769714 0.000000 14 C 2.838989 3.069835 3.909286 0.000000 15 H 3.086844 2.903178 4.192343 1.116767 0.000000 16 H 3.908541 4.177710 4.949144 1.109368 1.778154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6075078 4.5956818 2.5684375 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4007214576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= 0.000494 0.000211 0.000039 Rot= 1.000000 0.000220 -0.000142 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.164174698497E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 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 -0.001147093 0.001272689 0.000231397 2 1 -0.000011379 -0.000098665 -0.000096543 3 1 -0.001485698 -0.000296130 -0.002635478 4 6 0.000770350 0.000933588 0.000292528 5 1 0.000624094 -0.000084627 0.000992244 6 1 -0.000255300 0.000015305 -0.000132311 7 6 0.000520228 -0.001040507 0.000252972 8 1 -0.001503767 0.000851391 0.000176952 9 6 -0.000323746 0.000081209 0.000522225 10 1 0.000066248 0.000150766 -0.000193622 11 6 0.002732931 -0.001148644 -0.001090224 12 1 0.001212871 -0.000603239 0.003078829 13 1 -0.000263025 0.000544254 0.000285767 14 6 -0.000161808 0.001088487 0.000636530 15 1 -0.000699492 -0.000392159 -0.003157050 16 1 -0.000075414 -0.001273717 0.000835785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157050 RMS 0.001084340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22636 NET REACTION COORDINATE UP TO THIS POINT = 5.38230 # 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 -1.289779 -0.700702 -0.095274 2 1 0 -2.089836 -1.028895 0.591039 3 1 0 -1.595411 -1.040129 -1.107183 4 6 0 -1.206705 0.837211 -0.096966 5 1 0 -1.473250 1.203560 -1.108124 6 1 0 -1.975613 1.248358 0.585235 7 6 0 1.228438 -0.736162 -0.222412 8 1 0 2.027558 -1.370632 -0.583959 9 6 0 1.299484 0.598685 -0.225821 10 1 0 2.164352 1.143416 -0.588174 11 6 0 0.010853 -1.430791 0.304476 12 1 0 0.090566 -1.501318 1.420040 13 1 0 -0.032681 -2.476714 -0.061310 14 6 0 0.160441 1.421534 0.295609 15 1 0 0.232340 1.477928 1.401003 16 1 0 0.238064 2.466171 -0.067680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104005 0.000000 3 H 1.110217 1.768769 0.000000 4 C 1.540156 2.176149 2.167034 0.000000 5 H 2.164657 2.872488 2.247012 1.108015 0.000000 6 H 2.175384 2.280123 2.871586 1.107095 1.766872 7 C 2.521674 3.429043 2.974784 2.901923 3.441820 8 H 3.419407 4.295386 3.675446 3.946161 4.376856 9 C 2.899954 3.847566 3.441356 2.520810 2.971933 10 H 3.946485 4.920122 4.378705 3.420391 3.675067 11 C 1.544174 2.157900 2.173817 2.605271 3.337335 12 H 2.200571 2.380037 3.072795 3.074563 4.019141 13 H 2.176158 2.598773 2.366379 3.515921 4.088456 14 C 2.599964 3.340005 3.333261 1.537738 2.164931 15 H 3.049937 3.511795 3.996533 2.173770 3.046314 16 H 3.516269 4.250708 4.091006 2.177550 2.367552 6 7 8 9 10 6 H 0.000000 7 C 3.854420 0.000000 8 H 4.924582 1.082526 0.000000 9 C 3.436008 1.336740 2.129921 0.000000 10 H 4.304325 2.131321 2.517770 1.084449 0.000000 11 C 3.347046 1.497543 2.204549 2.461820 3.472885 12 H 3.539310 2.139595 2.790166 2.929224 3.915116 13 H 4.250784 2.155434 2.396073 3.355563 4.267304 14 C 2.162545 2.462644 3.472169 1.498796 2.207732 15 H 2.365003 2.920596 3.908603 2.135046 2.793098 16 H 2.609547 3.355550 4.264961 2.153863 2.393989 11 12 13 14 15 11 C 0.000000 12 H 1.120630 0.000000 13 H 1.108895 1.777915 0.000000 14 C 2.856259 3.132458 3.919314 0.000000 15 H 3.116420 2.982678 4.224664 1.109164 0.000000 16 H 3.921280 4.239816 4.950298 1.108724 1.770222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6091172 4.5787954 2.5587105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3018105125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000145 -0.000269 -0.000489 Rot= 1.000000 -0.000202 -0.000360 0.000003 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155199891782E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 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 0.002407983 -0.001762147 0.001472713 2 1 -0.001587958 0.000195260 0.000123201 3 1 0.001128278 0.000209787 0.001438979 4 6 -0.001408392 -0.000137122 -0.000065683 5 1 0.000343041 -0.000003708 0.000076941 6 1 -0.000110372 -0.000171965 -0.000363860 7 6 -0.000019111 0.000191178 0.000557790 8 1 0.001206865 -0.000718304 -0.000570607 9 6 0.000403423 0.000291899 0.000306717 10 1 0.000307029 0.000149956 -0.000325687 11 6 -0.001924052 -0.000395430 0.001433899 12 1 -0.001166387 0.001371124 -0.005257639 13 1 -0.000049563 0.000853016 0.000829260 14 6 0.000431237 0.000844035 -0.000877604 15 1 0.000628857 -0.000257938 0.000775056 16 1 -0.000590878 -0.000659643 0.000446522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257639 RMS 0.001159029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21955 NET REACTION COORDINATE UP TO THIS POINT = 5.60185 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289995 -0.702431 -0.097312 2 1 0 -2.104854 -1.029606 0.574143 3 1 0 -1.577929 -1.042450 -1.112391 4 6 0 -1.207646 0.835723 -0.098966 5 1 0 -1.459302 1.201644 -1.113908 6 1 0 -1.983556 1.248824 0.572758 7 6 0 1.229467 -0.736268 -0.228019 8 1 0 2.025104 -1.373447 -0.596603 9 6 0 1.301189 0.599274 -0.231123 10 1 0 2.161288 1.146097 -0.602026 11 6 0 0.009094 -1.422628 0.310490 12 1 0 0.082202 -1.454076 1.419250 13 1 0 -0.032935 -2.476240 -0.021766 14 6 0 0.161086 1.415238 0.303331 15 1 0 0.238103 1.445595 1.411474 16 1 0 0.232470 2.465727 -0.035618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105392 0.000000 3 H 1.108560 1.766978 0.000000 4 C 1.540357 2.176582 2.166027 0.000000 5 H 2.165094 2.871363 2.247228 1.107851 0.000000 6 H 2.176561 2.281657 2.873012 1.106301 1.766893 7 C 2.523077 3.441977 2.959280 2.902986 3.430711 8 H 3.418982 4.306440 3.654784 3.946992 4.363460 9 C 2.902856 3.860419 3.429463 2.523416 2.960147 10 H 3.947549 4.931230 4.362563 3.420398 3.657018 11 C 1.540331 2.166277 2.165126 2.597741 3.327446 12 H 2.178958 2.382770 3.055271 3.035106 3.980700 13 H 2.175387 2.596287 2.373231 3.514969 4.093181 14 C 2.598205 3.344411 3.326961 1.539840 2.163295 15 H 3.037356 3.509586 3.982240 2.177972 3.052581 16 H 3.515527 4.248794 4.091979 2.175974 2.371225 6 7 8 9 10 6 H 0.000000 7 C 3.860745 0.000000 8 H 4.930829 1.083924 0.000000 9 C 3.443500 1.337470 2.132899 0.000000 10 H 4.309340 2.133417 2.523228 1.084599 0.000000 11 C 3.343067 1.500131 2.211229 2.459866 3.473179 12 H 3.505649 2.131891 2.800899 2.902742 3.894748 13 H 4.246703 2.159561 2.404603 3.358945 4.274651 14 C 2.167896 2.460233 3.472925 1.500424 2.211994 15 H 2.382841 2.903664 3.895221 2.131792 2.800451 16 H 2.600336 3.359136 4.274050 2.159636 2.404700 11 12 13 14 15 11 C 0.000000 12 H 1.111612 0.000000 13 H 1.105558 1.770481 0.000000 14 C 2.841942 3.079685 3.909851 0.000000 15 H 3.080798 2.903870 4.184308 1.111231 0.000000 16 H 3.910114 4.183788 4.949109 1.106124 1.770530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6006108 4.5957606 2.5665443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3776431311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000107 0.000207 0.000322 Rot= 1.000000 0.000093 0.000281 0.000014 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175499917617E-02 A.U. after 12 cycles NFock= 11 Conv=0.18D-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 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 0.000554839 -0.000218339 -0.000404770 2 1 -0.000269070 -0.000025045 0.000095969 3 1 0.000237077 0.000083503 0.000368391 4 6 0.000056007 0.000106523 -0.000272192 5 1 0.000037466 0.000023554 0.000008750 6 1 0.000168578 -0.000024951 -0.000087235 7 6 -0.000590962 0.000256549 -0.000028062 8 1 0.000258170 -0.000277355 -0.000144275 9 6 -0.000519430 0.000059633 -0.000078301 10 1 -0.000017402 0.000081487 -0.000051317 11 6 -0.000131692 0.000743337 0.000521148 12 1 -0.000012265 0.000034661 -0.000225922 13 1 0.000046602 -0.000282737 -0.000122106 14 6 0.000149904 -0.000575917 0.000506100 15 1 0.000045986 -0.000005382 -0.000027722 16 1 -0.000013808 0.000020477 -0.000058456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743337 RMS 0.000266348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.20055 NET REACTION COORDINATE UP TO THIS POINT = 5.80240 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step angle = 15.517 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 -1.505030 -0.642599 -0.241292 2 1 0 -2.155491 -1.125342 0.478137 3 1 0 -1.460656 -1.153755 -1.196155 4 6 0 -1.438835 0.786320 -0.242073 5 1 0 -1.339554 1.294402 -1.193131 6 1 0 -2.023981 1.332071 0.486484 7 6 0 1.224773 -0.748859 -0.268136 8 1 0 1.853993 -1.340772 -0.931998 9 6 0 1.303552 0.614864 -0.271313 10 1 0 1.995240 1.126652 -0.940120 11 6 0 0.227047 -1.428343 0.496911 12 1 0 0.052413 -1.120693 1.522215 13 1 0 0.075241 -2.486315 0.334100 14 6 0 0.396055 1.408023 0.492890 15 1 0 0.181184 1.127234 1.517232 16 1 0 0.350214 2.472655 0.316332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.083981 1.812969 0.000000 4 C 1.430451 2.164890 2.162091 0.000000 5 H 2.164567 3.051893 2.451152 1.082827 0.000000 6 H 2.167554 2.460944 3.054168 1.082144 1.814102 7 C 2.732002 3.482076 2.869963 3.074453 3.406803 8 H 3.499651 4.255685 3.330413 3.980356 4.148623 9 C 3.077377 3.943980 3.409427 2.747898 2.880543 10 H 3.983780 4.930670 4.148377 3.520791 3.348583 11 C 2.040202 2.401801 2.406286 2.868099 3.567046 12 H 2.400866 2.442327 3.111271 2.995535 3.891447 13 H 2.495520 2.617090 2.544872 3.651649 4.316005 14 C 2.891054 3.595629 3.586496 2.072078 2.422378 15 H 3.011317 3.407913 3.906536 2.415748 3.112339 16 H 3.668471 4.387519 4.326398 2.521159 2.553836 6 7 8 9 10 6 H 0.000000 7 C 3.931174 0.000000 8 H 4.918828 1.089491 0.000000 9 C 3.487280 1.366000 2.136352 0.000000 10 H 4.269840 2.136053 2.471477 1.089799 0.000000 11 C 3.561899 1.429145 2.167119 2.433870 3.423385 12 H 3.376419 2.172106 3.052423 2.791818 3.858527 13 H 4.360049 2.168609 2.465610 3.390071 4.285273 14 C 2.421236 2.432710 3.422245 1.427116 2.165659 15 H 2.442776 2.792194 3.858507 2.172816 3.054403 16 H 2.639449 3.388895 4.285079 2.169232 2.469110 11 12 13 14 15 11 C 0.000000 12 H 1.084617 0.000000 13 H 1.081137 1.810265 0.000000 14 C 2.841399 2.751728 3.910755 0.000000 15 H 2.752114 2.251618 3.803783 1.083646 0.000000 16 H 3.907117 3.801972 4.966619 1.080146 1.811323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3951577 3.8188007 2.4132368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3225469642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.001033 -0.000119 -0.001955 Rot= 0.999999 0.000063 0.001294 -0.000033 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.108428393547 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 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 0.040243196 -0.017404617 0.017073459 2 1 0.000517511 -0.000164952 0.000143998 3 1 0.000410686 -0.000163680 0.000223557 4 6 0.041970672 0.013328789 0.016740925 5 1 0.000437568 0.000117732 0.000237988 6 1 0.000515594 0.000095010 0.000126435 7 6 -0.001254261 -0.003088009 0.001555653 8 1 -0.000439635 0.000207652 -0.000499331 9 6 -0.000893774 0.003251336 0.001503696 10 1 -0.000464092 -0.000159502 -0.000501044 11 6 -0.039210839 0.019896120 -0.018241843 12 1 -0.000548985 0.000292053 -0.000393568 13 1 0.000189524 -0.000075223 0.000153482 14 6 -0.041119286 -0.015981897 -0.017886742 15 1 -0.000588790 -0.000222841 -0.000411071 16 1 0.000234913 0.000072026 0.000174406 ------------------------------------------------------------------- Cartesian Forces: Max 0.041970672 RMS 0.013690149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26598 NET REACTION COORDINATE UP TO THIS POINT = 0.26598 # 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 -1.487687 -0.650109 -0.233971 2 1 0 -2.154660 -1.124367 0.477477 3 1 0 -1.460666 -1.152716 -1.195224 4 6 0 -1.420736 0.792083 -0.234879 5 1 0 -1.339636 1.293397 -1.192260 6 1 0 -2.023269 1.331056 0.485849 7 6 0 1.224741 -0.748393 -0.268242 8 1 0 1.853358 -1.340942 -0.931380 9 6 0 1.303475 0.614399 -0.271431 10 1 0 1.994643 1.126895 -0.939498 11 6 0 0.209813 -1.420599 0.489657 12 1 0 0.052153 -1.120416 1.521327 13 1 0 0.074905 -2.484451 0.334540 14 6 0 0.378060 1.402014 0.485771 15 1 0 0.180836 1.126966 1.516419 16 1 0 0.349704 2.470856 0.316819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084404 0.000000 3 H 1.085057 1.811176 0.000000 4 C 1.443746 2.172297 2.169354 0.000000 5 H 2.171970 3.049240 2.449107 1.083730 0.000000 6 H 2.174858 2.458950 3.051499 1.083045 1.812408 7 C 2.714424 3.481063 2.869526 3.061491 3.405693 8 H 3.482271 4.253938 3.329834 3.969206 4.147651 9 C 3.064469 3.942444 3.408307 2.730244 2.880104 10 H 3.972673 4.928763 4.147430 3.503341 3.347989 11 C 1.999700 2.382989 2.387694 2.842465 3.549001 12 H 2.381884 2.441241 3.109552 2.985183 3.889361 13 H 2.475824 2.615572 2.543948 3.646485 4.313256 14 C 2.865354 3.577337 3.568375 2.031507 2.403761 15 H 3.000972 3.406235 3.904418 2.396711 3.110703 16 H 3.663305 4.384436 4.323654 2.501421 2.552959 6 7 8 9 10 6 H 0.000000 7 C 3.929673 0.000000 8 H 4.916945 1.089048 0.000000 9 C 3.486301 1.365069 2.135711 0.000000 10 H 4.268128 2.135425 2.471891 1.089348 0.000000 11 C 3.543766 1.433997 2.174150 2.432399 3.423131 12 H 3.374805 2.171617 3.051024 2.790945 3.857374 13 H 4.356985 2.167801 2.464358 3.388134 4.283735 14 C 2.402377 2.430979 3.421788 1.431812 2.172653 15 H 2.441681 2.791366 3.857411 2.172430 3.053101 16 H 2.637938 3.386968 4.283548 2.168444 2.467871 11 12 13 14 15 11 C 0.000000 12 H 1.085961 0.000000 13 H 1.083532 1.808196 0.000000 14 C 2.827626 2.746133 3.901203 0.000000 15 H 2.746847 2.251069 3.801367 1.084797 0.000000 16 H 3.897802 3.799554 4.962952 1.082484 1.809308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152197 3.8709028 2.4344736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5509562708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-IRC.chk" B after Tr= -0.000025 0.000003 0.000020 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100460701197 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 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 0.048132837 -0.021274129 0.020201221 2 1 -0.000209904 0.000468105 -0.000346040 3 1 -0.000385266 0.000480025 0.000061782 4 6 0.050268005 0.016443024 0.019868266 5 1 -0.000429258 -0.000429236 0.000034451 6 1 -0.000243605 -0.000418966 -0.000323620 7 6 0.001216101 0.005035516 -0.002082749 8 1 0.000116028 -0.000212887 0.000650732 9 6 0.000670155 -0.005205930 -0.002090977 10 1 0.000147517 0.000200524 0.000653613 11 6 -0.048732909 0.019751349 -0.018599249 12 1 0.000403639 -0.000134617 0.000056477 13 1 -0.000287014 0.000614859 0.000034713 14 6 -0.050692814 -0.014807365 -0.018240052 15 1 0.000402273 0.000077869 0.000087137 16 1 -0.000375784 -0.000588141 0.000034295 ------------------------------------------------------------------- Cartesian Forces: Max 0.050692814 RMS 0.016246126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step angle = 16.887 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.100743 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00028 -0.53152 2 0.00769 -0.26598 3 0.00000 0.00000 4 -0.00910 0.26598 5 -0.01938 0.53182 6 -0.03006 0.79773 7 -0.04088 1.06364 8 -0.05159 1.32956 9 -0.06192 1.59548 10 -0.07163 1.86140 11 -0.08043 2.12732 12 -0.08802 2.39323 13 -0.09407 2.65913 14 -0.09825 2.92492 15 -0.10037 3.18862 16 -0.10112 3.44482 17 -0.10154 3.70583 18 -0.10153 3.96538 19 -0.10173 4.21937 20 -0.10211 4.45816 21 -0.10229 4.69459 22 -0.10228 4.93550 23 -0.10241 5.15594 24 -0.10239 5.38230 25 -0.10230 5.60185 26 -0.10250 5.80240 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487687 -0.650109 -0.233971 2 1 0 -2.154660 -1.124367 0.477477 3 1 0 -1.460666 -1.152716 -1.195224 4 6 0 -1.420736 0.792083 -0.234879 5 1 0 -1.339636 1.293397 -1.192260 6 1 0 -2.023269 1.331056 0.485849 7 6 0 1.224741 -0.748393 -0.268242 8 1 0 1.853358 -1.340942 -0.931380 9 6 0 1.303475 0.614399 -0.271431 10 1 0 1.994643 1.126895 -0.939498 11 6 0 0.209813 -1.420599 0.489657 12 1 0 0.052153 -1.120416 1.521327 13 1 0 0.074905 -2.484451 0.334540 14 6 0 0.378060 1.402014 0.485771 15 1 0 0.180836 1.126966 1.516419 16 1 0 0.349704 2.470856 0.316819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084404 0.000000 3 H 1.085057 1.811176 0.000000 4 C 1.443746 2.172297 2.169354 0.000000 5 H 2.171970 3.049240 2.449107 1.083730 0.000000 6 H 2.174858 2.458950 3.051499 1.083045 1.812408 7 C 2.714424 3.481063 2.869526 3.061491 3.405693 8 H 3.482271 4.253938 3.329834 3.969206 4.147651 9 C 3.064469 3.942444 3.408307 2.730244 2.880104 10 H 3.972673 4.928763 4.147430 3.503341 3.347989 11 C 1.999700 2.382989 2.387694 2.842465 3.549001 12 H 2.381884 2.441241 3.109552 2.985183 3.889361 13 H 2.475824 2.615572 2.543948 3.646485 4.313256 14 C 2.865354 3.577337 3.568375 2.031507 2.403761 15 H 3.000972 3.406235 3.904418 2.396711 3.110703 16 H 3.663305 4.384436 4.323654 2.501421 2.552959 6 7 8 9 10 6 H 0.000000 7 C 3.929673 0.000000 8 H 4.916945 1.089048 0.000000 9 C 3.486301 1.365069 2.135711 0.000000 10 H 4.268128 2.135425 2.471891 1.089348 0.000000 11 C 3.543766 1.433997 2.174150 2.432399 3.423131 12 H 3.374805 2.171617 3.051024 2.790945 3.857374 13 H 4.356985 2.167801 2.464358 3.388134 4.283735 14 C 2.402377 2.430979 3.421788 1.431812 2.172653 15 H 2.441681 2.791366 3.857411 2.172430 3.053101 16 H 2.637938 3.386968 4.283548 2.168444 2.467871 11 12 13 14 15 11 C 0.000000 12 H 1.085961 0.000000 13 H 1.083532 1.808196 0.000000 14 C 2.827626 2.746133 3.901203 0.000000 15 H 2.746847 2.251069 3.801367 1.084797 0.000000 16 H 3.897802 3.799554 4.962952 1.082484 1.809308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152197 3.8709028 2.4344736 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.04462 -0.94393 -0.91271 -0.80620 -0.75005 Alpha occ. eigenvalues -- -0.65136 -0.61278 -0.58337 -0.51885 -0.50442 Alpha occ. eigenvalues -- -0.49502 -0.47126 -0.46101 -0.43554 -0.42914 Alpha occ. eigenvalues -- -0.33597 -0.32830 Alpha virt. eigenvalues -- 0.03121 0.03527 0.10232 0.18378 0.18887 Alpha virt. eigenvalues -- 0.19427 0.21108 0.21578 0.21739 0.22880 Alpha virt. eigenvalues -- 0.23237 0.23467 0.23898 0.24068 0.24208 Alpha virt. eigenvalues -- 0.24221 0.24879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258642 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868868 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863048 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868960 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.160019 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862518 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862684 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258962 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856913 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870403 0.000000 0.000000 0.000000 14 C 0.000000 4.263387 0.000000 0.000000 15 H 0.000000 0.000000 0.856540 0.000000 16 H 0.000000 0.000000 0.000000 0.869865 Mulliken charges: 1 1 C -0.258642 2 H 0.131132 3 H 0.136849 4 C -0.259661 5 H 0.136952 6 H 0.131040 7 C -0.160019 8 H 0.137482 9 C -0.156381 10 H 0.137316 11 C -0.258962 12 H 0.143087 13 H 0.129597 14 C -0.263387 15 H 0.143460 16 H 0.130135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009339 4 C 0.008332 7 C -0.022537 9 C -0.019064 11 C 0.013722 14 C 0.010208 APT charges: 1 1 C -0.258642 2 H 0.131132 3 H 0.136849 4 C -0.259661 5 H 0.136952 6 H 0.131040 7 C -0.160019 8 H 0.137482 9 C -0.156381 10 H 0.137316 11 C -0.258962 12 H 0.143087 13 H 0.129597 14 C -0.263387 15 H 0.143460 16 H 0.130135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009339 4 C 0.008332 7 C -0.022537 9 C -0.019064 11 C 0.013722 14 C 0.010208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6085 Y= 0.0173 Z= 0.0956 Tot= 0.6162 N-N= 1.435509562708D+02 E-N=-2.453522957942D+02 KE=-2.097963724882D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.106 0.216 52.927 1.679 0.077 23.585 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048132837 -0.021274129 0.020201221 2 1 -0.000209904 0.000468105 -0.000346040 3 1 -0.000385266 0.000480025 0.000061782 4 6 0.050268005 0.016443024 0.019868266 5 1 -0.000429258 -0.000429236 0.000034451 6 1 -0.000243605 -0.000418966 -0.000323620 7 6 0.001216101 0.005035516 -0.002082749 8 1 0.000116028 -0.000212887 0.000650732 9 6 0.000670155 -0.005205930 -0.002090977 10 1 0.000147517 0.000200524 0.000653613 11 6 -0.048732909 0.019751349 -0.018599249 12 1 0.000403639 -0.000134617 0.000056477 13 1 -0.000287014 0.000614859 0.000034713 14 6 -0.050692814 -0.014807365 -0.018240052 15 1 0.000402273 0.000077869 0.000087137 16 1 -0.000375784 -0.000588141 0.000034295 ------------------------------------------------------------------- Cartesian Forces: Max 0.050692814 RMS 0.016246126 This type of calculation cannot be archived. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:51:09 2016.