Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10344. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.63045 -0.41916 -0.14262 C -0.59308 -1.16917 0.38372 C 0.5939 -1.16876 -0.3838 C 1.63081 -0.41826 0.14267 C 0.70246 1.37144 -0.04421 C -0.70349 1.37094 0.04423 H -0.55893 -1.40809 1.44388 H -1.78244 -0.34292 -1.21621 H -2.5407 -0.25213 0.42219 H 1.78266 -0.3419 1.21627 H 2.54097 -0.25055 -0.42206 H 1.27226 1.71522 0.81282 H 1.1616 1.58607 -1.0023 H -1.1628 1.58536 1.00229 H -1.2734 1.71433 -0.81291 H 0.55989 -1.40756 -1.44399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630452 -0.419157 -0.142616 2 6 0 -0.593080 -1.169171 0.383723 3 6 0 0.593896 -1.168758 -0.383796 4 6 0 1.630813 -0.418261 0.142671 5 6 0 0.702458 1.371437 -0.044212 6 6 0 -0.703486 1.370937 0.044233 7 1 0 -0.558934 -1.408088 1.443881 8 1 0 -1.782435 -0.342916 -1.216213 9 1 0 -2.540702 -0.252131 0.422189 10 1 0 1.782658 -0.341899 1.216272 11 1 0 2.540974 -0.250554 -0.422064 12 1 0 1.272255 1.715220 0.812824 13 1 0 1.161599 1.586069 -1.002304 14 1 0 -1.162795 1.585363 1.002295 15 1 0 -1.273396 1.714328 -0.812907 16 1 0 0.559887 -1.407556 -1.443989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384086 0.000000 3 C 2.359617 1.413505 0.000000 4 C 3.273719 2.359591 1.384056 0.000000 5 C 2.942512 2.883788 2.565091 2.024793 0.000000 6 C 2.024504 2.565071 2.883827 2.942766 1.408723 7 H 2.154787 1.087282 2.174097 2.732745 3.395775 8 H 1.086978 2.158022 2.649883 3.674575 3.238408 9 H 1.084185 2.153061 3.363855 4.184169 3.656718 10 H 3.674488 2.649839 2.158024 1.086972 2.385618 11 H 4.184174 3.363844 2.153062 1.084179 2.480679 12 H 3.727484 3.461692 3.195215 2.264820 1.085065 13 H 3.543380 3.548425 2.879915 2.355519 1.083890 14 H 2.355340 2.880046 3.548576 3.543686 2.149444 15 H 2.264627 3.195203 3.461662 3.727666 2.147665 16 H 2.732780 2.174096 1.087286 2.154780 3.114884 6 7 8 9 10 6 C 0.000000 7 H 3.114946 0.000000 8 H 2.385403 3.115710 0.000000 9 H 2.480436 2.511473 1.807643 0.000000 10 H 3.238579 2.582948 4.315886 4.396597 0.000000 11 H 3.656937 3.798824 4.396711 5.151330 1.807632 12 H 2.147747 3.675124 4.205240 4.308330 2.157550 13 H 2.149433 4.231906 3.526199 4.372092 3.004140 14 H 1.083894 3.085514 3.003996 2.368868 3.526446 15 H 1.085082 3.918294 2.157320 2.645465 4.205366 16 H 3.395724 3.097023 2.582985 3.798852 3.115731 11 12 13 14 15 11 H 0.000000 12 H 2.645537 0.000000 13 H 2.369080 1.823078 0.000000 14 H 4.372333 2.445860 3.069401 0.000000 15 H 4.308473 3.020487 2.445715 1.823135 0.000000 16 H 2.511512 3.918214 3.085277 4.231962 3.674963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4975122 4.0386764 2.4347912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5615743022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.137331336966 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=4.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.79D-04 Max=6.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.63D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.44D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.37D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=3.14D-08 Max=2.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.06325 -0.94201 -0.94174 -0.77455 -0.74865 Alpha occ. eigenvalues -- -0.70003 -0.57492 -0.57102 -0.55918 -0.52771 Alpha occ. eigenvalues -- -0.49494 -0.47148 -0.45003 -0.43399 -0.42510 Alpha occ. eigenvalues -- -0.34420 -0.29873 Alpha virt. eigenvalues -- 0.01955 0.03341 0.09247 0.18114 0.20256 Alpha virt. eigenvalues -- 0.20543 0.21205 0.21274 0.21584 0.22343 Alpha virt. eigenvalues -- 0.23116 0.23444 0.23527 0.24026 0.24315 Alpha virt. eigenvalues -- 0.24578 0.24871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293138 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293117 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864580 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859911 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864022 0.000000 0.000000 0.000000 14 H 0.000000 0.864015 0.000000 0.000000 15 H 0.000000 0.000000 0.859907 0.000000 16 H 0.000000 0.000000 0.000000 0.857724 Mulliken charges: 1 1 C -0.245799 2 C -0.158857 3 C -0.158768 4 C -0.245845 5 C -0.293138 6 C -0.293117 7 H 0.142280 8 H 0.143985 9 H 0.135420 10 H 0.143994 11 H 0.135425 12 H 0.140089 13 H 0.135978 14 H 0.135985 15 H 0.140093 16 H 0.142276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033606 2 C -0.016578 3 C -0.016492 4 C 0.033574 5 C -0.017071 6 C -0.017039 APT charges: 1 1 C -0.245799 2 C -0.158857 3 C -0.158768 4 C -0.245845 5 C -0.293138 6 C -0.293117 7 H 0.142280 8 H 0.143985 9 H 0.135420 10 H 0.143994 11 H 0.135425 12 H 0.140089 13 H 0.135978 14 H 0.135985 15 H 0.140093 16 H 0.142276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033606 2 C -0.016578 3 C -0.016492 4 C 0.033574 5 C -0.017071 6 C -0.017039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.7605 Z= -0.0001 Tot= 0.7605 N-N= 1.445615743022D+02 E-N=-2.471857360761D+02 KE=-2.101968125569D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.645 0.005 52.233 -0.695 -0.002 27.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011077 0.000018795 0.000001230 2 6 0.000008647 -0.000008337 -0.000011639 3 6 -0.000019043 -0.000014992 0.000011406 4 6 -0.000003373 0.000032160 -0.000000928 5 6 0.000025274 -0.000005624 0.000000066 6 6 -0.000016743 -0.000011829 -0.000005309 7 1 -0.000001909 -0.000004560 -0.000000203 8 1 -0.000004726 -0.000002962 -0.000001189 9 1 0.000000490 0.000004588 0.000000797 10 1 0.000002790 -0.000001994 0.000001044 11 1 -0.000001777 0.000005660 -0.000002046 12 1 0.000000502 -0.000007082 0.000003620 13 1 0.000002454 -0.000001584 -0.000000670 14 1 -0.000000924 0.000002107 0.000000046 15 1 -0.000005806 0.000000086 0.000002912 16 1 0.000003067 -0.000004432 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032160 RMS 0.000009038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2481 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 -1.626242 -0.372000 -0.143367 2 6 0 -0.587059 -1.139852 0.383420 3 6 0 0.587854 -1.139442 -0.383494 4 6 0 1.626572 -0.371110 0.143422 5 6 0 0.711805 1.386741 -0.043098 6 6 0 -0.712845 1.386232 0.043118 7 1 0 -0.555837 -1.367544 1.446033 8 1 0 -1.788093 -0.321138 -1.217947 9 1 0 -2.539350 -0.219978 0.422210 10 1 0 1.788298 -0.320114 1.218007 11 1 0 2.539599 -0.218398 -0.422086 12 1 0 1.265777 1.765808 0.810810 13 1 0 1.158205 1.627037 -1.002115 14 1 0 -1.159427 1.626337 1.002104 15 1 0 -1.266951 1.764921 -0.810893 16 1 0 0.556761 -1.367011 -1.446141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395351 0.000000 3 C 2.355600 1.403060 0.000000 4 C 3.265432 2.355573 1.395317 0.000000 5 C 2.927403 2.872740 2.552026 1.990385 0.000000 6 C 1.990088 2.552004 2.872777 2.927658 1.427256 7 H 2.159414 1.087182 2.169615 2.729942 3.377945 8 H 1.087891 2.162673 2.647841 3.676379 3.247555 9 H 1.084783 2.158498 3.357675 4.177974 3.656237 10 H 3.676290 2.647796 2.162676 1.087882 2.379616 11 H 4.177979 3.357663 2.158499 1.084776 2.461897 12 H 3.720813 3.472538 3.213474 2.267598 1.086156 13 H 3.533658 3.552651 2.891609 2.350366 1.084772 14 H 2.350185 2.891743 3.552803 3.533967 2.156702 15 H 2.267402 3.213463 3.472506 3.720998 2.155923 16 H 2.729976 2.169613 1.087186 2.159404 3.094467 6 7 8 9 10 6 C 0.000000 7 H 3.094528 0.000000 8 H 2.379403 3.116121 0.000000 9 H 2.461655 2.509870 1.806858 0.000000 10 H 3.247721 2.577610 4.327175 4.401347 0.000000 11 H 3.656452 3.793696 4.401462 5.148646 1.806849 12 H 2.156008 3.679630 4.218687 4.309681 2.188585 13 H 2.156693 4.230708 3.538735 4.371736 3.019496 14 H 1.084777 3.086214 3.019356 2.376835 3.538978 15 H 1.086174 3.925779 2.188362 2.660708 4.218809 16 H 3.377890 3.098797 2.577647 3.793722 3.116145 11 12 13 14 15 11 H 0.000000 12 H 2.660776 0.000000 13 H 2.377039 1.821408 0.000000 14 H 4.371974 2.436731 3.064035 0.000000 15 H 4.309820 3.007429 2.436588 1.821463 0.000000 16 H 2.509909 3.925696 3.085972 4.230761 3.679466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5411532 4.0451994 2.4501929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6514818501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= -0.000021 0.060526 0.000000 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.135990688977 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.23D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.43D-04 Max=6.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.48D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.41D-05 Max=1.61D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.40D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.57D-07 Max=6.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.67D-07 Max=1.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.65D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.02D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003620733 0.015615975 -0.000953968 2 6 0.005813656 -0.002177632 0.000053940 3 6 -0.005823081 -0.002188042 -0.000054643 4 6 -0.003622644 0.015624373 0.000954818 5 6 0.009760753 -0.015486644 0.001249803 6 6 -0.009742109 -0.015501247 -0.001255162 7 1 0.000243821 0.000675849 0.000136876 8 1 -0.000441136 -0.000771359 0.000029752 9 1 0.000117216 -0.000001550 -0.000030868 10 1 0.000439519 -0.000769886 -0.000029726 11 1 -0.000118547 -0.000000290 0.000029521 12 1 -0.000719007 0.001445273 -0.000390968 13 1 -0.000362029 0.000701072 0.000130570 14 1 0.000363261 0.000705159 -0.000131387 15 1 0.000712811 0.001452881 0.000397603 16 1 -0.000243217 0.000676067 -0.000136161 ------------------------------------------------------------------- Cartesian Forces: Max 0.015624373 RMS 0.005156345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003539 at pt 50 Maximum DWI gradient std dev = 0.015676185 at pt 33 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24803 NET REACTION COORDINATE UP TO THIS POINT = 0.24803 # 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 -1.622495 -0.356058 -0.144188 2 6 0 -0.581215 -1.142011 0.383408 3 6 0 0.582006 -1.141609 -0.383479 4 6 0 1.622816 -0.355161 0.144241 5 6 0 0.721566 1.370777 -0.041856 6 6 0 -0.722588 1.370258 0.041872 7 1 0 -0.552937 -1.359571 1.447939 8 1 0 -1.793708 -0.330315 -1.218904 9 1 0 -2.538418 -0.220053 0.422042 10 1 0 1.793904 -0.329271 1.218963 11 1 0 2.538657 -0.218458 -0.421933 12 1 0 1.258318 1.784356 0.808017 13 1 0 1.154317 1.635740 -1.001609 14 1 0 -1.155513 1.635064 1.001602 15 1 0 -1.259549 1.783546 -0.808035 16 1 0 0.553862 -1.359042 -1.448042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407247 0.000000 3 C 2.352483 1.393269 0.000000 4 C 3.258104 2.352464 1.407222 0.000000 5 C 2.913255 2.862201 2.539344 1.955952 0.000000 6 C 1.955663 2.539316 2.862230 2.913499 1.446580 7 H 2.164685 1.086903 2.165570 2.728071 3.361347 8 H 1.088573 2.167116 2.645780 3.678508 3.256649 9 H 1.085369 2.163825 3.351891 4.172684 3.656971 10 H 3.678407 2.645730 2.167120 1.088563 2.372707 11 H 4.172681 3.351884 2.163832 1.085359 2.443757 12 H 3.713105 3.482499 3.230840 2.269580 1.086938 13 H 3.523225 3.556156 2.902290 2.344387 1.085635 14 H 2.344242 2.902434 3.556308 3.523517 2.163811 15 H 2.269433 3.230875 3.482542 3.713345 2.163845 16 H 2.728103 2.165574 1.086906 2.164672 3.075288 6 7 8 9 10 6 C 0.000000 7 H 3.075349 0.000000 8 H 2.372510 3.116237 0.000000 9 H 2.443533 2.508605 1.805396 0.000000 10 H 3.256789 2.573249 4.337528 4.406361 0.000000 11 H 3.657165 3.788999 4.406480 5.146745 1.805402 12 H 2.163896 3.684348 4.230261 4.310665 2.218817 13 H 2.163818 4.229289 3.550132 4.371160 3.033361 14 H 1.085646 3.087095 3.033258 2.385325 3.550340 15 H 1.086957 3.932925 2.218681 2.676378 4.230401 16 H 3.361287 3.100276 2.573300 3.789024 3.116255 11 12 13 14 15 11 H 0.000000 12 H 2.676436 0.000000 13 H 2.385471 1.818695 0.000000 14 H 4.371371 2.426178 3.057477 0.000000 15 H 4.310855 2.991869 2.426122 1.818696 0.000000 16 H 2.508633 3.932812 3.086838 4.229348 3.684282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5844265 4.0499073 2.4646593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7381775128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= -0.000001 0.001061 0.000001 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.132199665042 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0063 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.93D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.48D-04 Max=5.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.24D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.26D-05 Max=1.46D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.17D-07 Max=6.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.05D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007126434 0.028496639 -0.001307242 2 6 0.009216557 -0.003392369 0.000303826 3 6 -0.009217155 -0.003399559 -0.000302286 4 6 -0.007146267 0.028495089 0.001305185 5 6 0.016749797 -0.028713915 0.002420538 6 6 -0.016727112 -0.028725856 -0.002422710 7 1 0.000433514 0.001163709 0.000267388 8 1 -0.000784086 -0.001285477 0.000004073 9 1 0.000205938 0.000027559 -0.000044179 10 1 0.000784489 -0.001284035 -0.000003990 11 1 -0.000206333 0.000028294 0.000043501 12 1 -0.001270082 0.002570512 -0.000615431 13 1 -0.000644256 0.001141282 0.000194684 14 1 0.000645456 0.001141399 -0.000194562 15 1 0.001267497 0.002573282 0.000618265 16 1 -0.000434392 0.001163445 -0.000267060 ------------------------------------------------------------------- Cartesian Forces: Max 0.028725856 RMS 0.009323762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019279 at pt 14 Maximum DWI gradient std dev = 0.009977865 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24794 NET REACTION COORDINATE UP TO THIS POINT = 0.49598 # 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 -1.618367 -0.339839 -0.144829 2 6 0 -0.576201 -1.143814 0.383627 3 6 0 0.576992 -1.143415 -0.383698 4 6 0 1.618677 -0.338944 0.144881 5 6 0 0.730825 1.354341 -0.040465 6 6 0 -0.731834 1.353815 0.040480 7 1 0 -0.550138 -1.352070 1.449766 8 1 0 -1.798902 -0.338513 -1.219230 9 1 0 -2.537146 -0.219629 0.421829 10 1 0 1.799100 -0.337461 1.219289 11 1 0 2.537382 -0.218030 -0.421724 12 1 0 1.250107 1.801550 0.804647 13 1 0 1.150091 1.642936 -1.000706 14 1 0 -1.151281 1.642259 1.000700 15 1 0 -1.251355 1.800754 -0.804652 16 1 0 0.551057 -1.351542 -1.449868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418362 0.000000 3 C 2.349977 1.385150 0.000000 4 C 3.249983 2.349958 1.418336 0.000000 5 C 2.898249 2.851131 2.525918 1.920898 0.000000 6 C 1.920611 2.525890 2.851160 2.898488 1.464897 7 H 2.169899 1.086602 2.162301 2.726336 3.344595 8 H 1.089464 2.170865 2.644022 3.679761 3.264163 9 H 1.086142 2.168151 3.346656 4.166749 3.656601 10 H 3.679662 2.643973 2.170870 1.089453 2.364400 11 H 4.166745 3.346650 2.168159 1.086131 2.425151 12 H 3.703404 3.491107 3.246239 2.269989 1.088055 13 H 3.511166 3.558432 2.910824 2.336619 1.086799 14 H 2.336476 2.910962 3.558577 3.511447 2.170080 15 H 2.269847 3.246278 3.491159 3.703647 2.170784 16 H 2.726366 2.162305 1.086604 2.169883 3.056229 6 7 8 9 10 6 C 0.000000 7 H 3.056291 0.000000 8 H 2.364208 3.116128 0.000000 9 H 2.424934 2.507444 1.803389 0.000000 10 H 3.264297 2.569333 4.346492 4.410539 0.000000 11 H 3.656789 3.784349 4.410657 5.144163 1.803399 12 H 2.170831 3.688140 4.239387 4.309872 2.246928 13 H 2.170092 4.226778 3.559558 4.369035 3.044924 14 H 1.086811 3.086915 3.044825 2.392141 3.559751 15 H 1.088074 3.938833 2.246809 2.690625 4.239526 16 H 3.344534 3.101695 2.569383 3.784372 3.116147 11 12 13 14 15 11 H 0.000000 12 H 2.690682 0.000000 13 H 2.392278 1.815065 0.000000 14 H 4.369234 2.414638 3.049908 0.000000 15 H 4.310065 2.974417 2.414599 1.815057 0.000000 16 H 2.507473 3.938718 3.086663 4.226829 3.688084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6307113 4.0556914 2.4802154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8489363975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000984 0.000000 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126673384029 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0060 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=9.94D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.61D-03 Max=3.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.47D-04 Max=5.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=1.03D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.11D-05 Max=1.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.30D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.09D-07 Max=6.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=7.99D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.39D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009919741 0.036963073 -0.001236345 2 6 0.010122440 -0.003566147 0.000820438 3 6 -0.010123056 -0.003574165 -0.000819252 4 6 -0.009946887 0.036961596 0.001234226 5 6 0.020349372 -0.037660575 0.003380588 6 6 -0.020318760 -0.037672491 -0.003381615 7 1 0.000523806 0.001379927 0.000332037 8 1 -0.000929922 -0.001441362 0.000069349 9 1 0.000299945 0.000141072 -0.000055514 10 1 0.000930537 -0.001439925 -0.000069283 11 1 -0.000300450 0.000141761 0.000054876 12 1 -0.001704058 0.003019661 -0.000814412 13 1 -0.000860418 0.001173055 0.000280146 14 1 0.000861281 0.001172903 -0.000279805 15 1 0.001701444 0.003021946 0.000816304 16 1 -0.000525017 0.001379672 -0.000331740 ------------------------------------------------------------------- Cartesian Forces: Max 0.037672491 RMS 0.011982984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018102 at pt 45 Maximum DWI gradient std dev = 0.005941611 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 0.74392 # 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 -1.613801 -0.323386 -0.145266 2 6 0 -0.572016 -1.145221 0.384055 3 6 0 0.572806 -1.144826 -0.384125 4 6 0 1.614098 -0.322491 0.145317 5 6 0 0.739536 1.337459 -0.038931 6 6 0 -0.740531 1.336928 0.038946 7 1 0 -0.547507 -1.345129 1.451496 8 1 0 -1.803597 -0.345512 -1.218953 9 1 0 -2.535509 -0.218501 0.421579 10 1 0 1.803799 -0.344453 1.219012 11 1 0 2.535743 -0.216899 -0.421477 12 1 0 1.241255 1.816925 0.800825 13 1 0 1.145589 1.648389 -0.999445 14 1 0 -1.146775 1.647711 0.999441 15 1 0 -1.242515 1.816140 -0.800821 16 1 0 0.548420 -1.344603 -1.451597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428604 0.000000 3 C 2.347993 1.378666 0.000000 4 C 3.240952 2.347973 1.428577 0.000000 5 C 2.882344 2.839504 2.511711 1.885268 0.000000 6 C 1.884987 2.511685 2.839533 2.882579 1.482115 7 H 2.174992 1.086276 2.159799 2.724781 3.327782 8 H 1.090558 2.173928 2.642562 3.680001 3.269919 9 H 1.087134 2.171526 3.341985 4.160093 3.654997 10 H 3.679903 2.642514 2.173934 1.090546 2.354550 11 H 4.160090 3.341981 2.171535 1.087122 2.405977 12 H 3.691526 3.497994 3.259279 2.268437 1.089404 13 H 3.497392 3.559284 2.916976 2.326875 1.088184 14 H 2.326734 2.917108 3.559421 3.497663 2.175465 15 H 2.268298 3.259319 3.498049 3.691769 2.176727 16 H 2.724809 2.159803 1.086278 2.174975 3.037367 6 7 8 9 10 6 C 0.000000 7 H 3.037431 0.000000 8 H 2.354364 3.115814 0.000000 9 H 2.405767 2.506426 1.800881 0.000000 10 H 3.270048 2.565939 4.353962 4.413769 0.000000 11 H 3.655180 3.779863 4.413886 5.140851 1.800894 12 H 2.176771 3.690749 4.245794 4.307057 2.272200 13 H 2.175480 4.223132 3.566725 4.365212 3.053885 14 H 1.088196 3.085542 3.053789 2.396926 3.566906 15 H 1.089423 3.943297 2.272089 2.702936 4.245930 16 H 3.327720 3.103064 2.565987 3.779882 3.115835 11 12 13 14 15 11 H 0.000000 12 H 2.702992 0.000000 13 H 2.397055 1.810671 0.000000 14 H 4.365401 2.402243 3.041461 0.000000 15 H 4.307248 2.955400 2.402215 1.810657 0.000000 16 H 2.506455 3.943182 3.085296 4.223176 3.690698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6803139 4.0627887 2.4970294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9864466638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000893 0.000000 Rot= 1.000000 0.000000 -0.000073 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) = 0.120150370946 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=8.64D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.33D-03 Max=2.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.09D-04 Max=4.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.18D-05 Max=8.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.51D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.90D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.92D-07 Max=4.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.75D-08 Max=4.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=5.49D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.41D-09 Max=7.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012076832 0.041631698 -0.000866682 2 6 0.009378290 -0.002985499 0.001378964 3 6 -0.009379697 -0.002993392 -0.001378064 4 6 -0.012109213 0.041632681 0.000864321 5 6 0.021245048 -0.042927049 0.004078607 6 6 -0.021208429 -0.042936026 -0.004078701 7 1 0.000539033 0.001410218 0.000349975 8 1 -0.000922913 -0.001333990 0.000178734 9 1 0.000403456 0.000323156 -0.000066033 10 1 0.000923529 -0.001332664 -0.000178695 11 1 -0.000404144 0.000323799 0.000065435 12 1 -0.001996843 0.002959683 -0.000957328 13 1 -0.001002037 0.000928093 0.000360146 14 1 0.001002897 0.000927804 -0.000359802 15 1 0.001994556 0.002961553 0.000958840 16 1 -0.000540364 0.001409936 -0.000349718 ------------------------------------------------------------------- Cartesian Forces: Max 0.042936026 RMS 0.013401426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013918 at pt 45 Maximum DWI gradient std dev = 0.004450719 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24794 NET REACTION COORDINATE UP TO THIS POINT = 0.99187 # 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 -1.608800 -0.306757 -0.145500 2 6 0 -0.568586 -1.146218 0.384663 3 6 0 0.569375 -1.145826 -0.384733 4 6 0 1.609084 -0.305861 0.145549 5 6 0 0.747667 1.320186 -0.037273 6 6 0 -0.748646 1.319653 0.037288 7 1 0 -0.545091 -1.338768 1.453120 8 1 0 -1.807716 -0.351172 -1.218125 9 1 0 -2.533488 -0.216513 0.421293 10 1 0 1.807920 -0.350106 1.218184 11 1 0 2.533719 -0.214908 -0.421194 12 1 0 1.231879 1.830218 0.796673 13 1 0 1.140856 1.651970 -0.997906 14 1 0 -1.142038 1.651291 0.997904 15 1 0 -1.233149 1.829441 -0.796662 16 1 0 0.545997 -1.338243 -1.453219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437989 0.000000 3 C 2.346426 1.373654 0.000000 4 C 3.231019 2.346405 1.437962 0.000000 5 C 2.865587 2.827313 2.496744 1.849187 0.000000 6 C 1.848915 2.496720 2.827343 2.865817 1.498169 7 H 2.179933 1.085922 2.158000 2.723436 3.310971 8 H 1.091817 2.176343 2.641321 3.679154 3.273809 9 H 1.088323 2.174060 3.337823 4.152700 3.652082 10 H 3.679060 2.641274 2.176351 1.091805 2.343114 11 H 4.152698 3.337819 2.174071 1.088311 2.386187 12 H 3.677473 3.502941 3.269781 2.264747 1.090899 13 H 3.481928 3.558587 2.920656 2.315130 1.089722 14 H 2.314992 2.920782 3.558719 3.482186 2.179956 15 H 2.264612 3.269819 3.502997 3.677712 2.181661 16 H 2.723462 2.158003 1.085925 2.179914 3.018744 6 7 8 9 10 6 C 0.000000 7 H 3.018810 0.000000 8 H 2.342935 3.115303 0.000000 9 H 2.385986 2.505563 1.797935 0.000000 10 H 3.273933 2.563066 4.359864 4.415960 0.000000 11 H 3.652260 3.775603 4.416075 5.136767 1.797949 12 H 2.181702 3.692021 4.249354 4.302094 2.294190 13 H 2.179973 4.218348 3.571435 4.359606 3.060120 14 H 1.089736 3.082859 3.060026 2.399438 3.571605 15 H 1.090917 3.946199 2.294085 2.712974 4.249486 16 H 3.310910 3.104396 2.563112 3.775620 3.115326 11 12 13 14 15 11 H 0.000000 12 H 2.713029 0.000000 13 H 2.399561 1.805705 0.000000 14 H 4.359785 2.389141 3.032304 0.000000 15 H 4.302282 2.935146 2.389121 1.805687 0.000000 16 H 2.505592 3.946086 3.082619 4.218386 3.691971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7333265 4.0713186 2.5151763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1519740003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000798 0.000000 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113178465857 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=9.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.11D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.86D-04 Max=4.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.26D-05 Max=7.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.83D-05 Max=1.40D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.68D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.98D-07 Max=2.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.54D-08 Max=3.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=4.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013574900 0.043437711 -0.000380818 2 6 0.007926327 -0.002029427 0.001829567 3 6 -0.007928699 -0.002036655 -0.001828869 4 6 -0.013611186 0.043442714 0.000378029 5 6 0.020424283 -0.045342149 0.004504387 6 6 -0.020383024 -0.045346498 -0.004503526 7 1 0.000505263 0.001330710 0.000339157 8 1 -0.000824191 -0.001077232 0.000287061 9 1 0.000498019 0.000537248 -0.000073861 10 1 0.000824674 -0.001076038 -0.000287092 11 1 -0.000498943 0.000537873 0.000073302 12 1 -0.002155443 0.002596570 -0.001030750 13 1 -0.001078482 0.000548458 0.000411935 14 1 0.001079479 0.000548162 -0.000411545 15 1 0.002153621 0.002598175 0.001031941 16 1 -0.000506597 0.001330378 -0.000338919 ------------------------------------------------------------------- Cartesian Forces: Max 0.045346498 RMS 0.013924928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010121 at pt 45 Maximum DWI gradient std dev = 0.003395795 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24794 NET REACTION COORDINATE UP TO THIS POINT = 1.23981 # 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 -1.603392 -0.290018 -0.145543 2 6 0 -0.565802 -1.146805 0.385413 3 6 0 0.566590 -1.146415 -0.385483 4 6 0 1.603661 -0.289119 0.145591 5 6 0 0.755194 1.302583 -0.035515 6 6 0 -0.756157 1.302049 0.035530 7 1 0 -0.542920 -1.332976 1.454631 8 1 0 -1.811219 -0.355425 -1.216821 9 1 0 -2.531084 -0.213556 0.420976 10 1 0 1.811425 -0.354354 1.216880 11 1 0 2.531310 -0.211947 -0.420879 12 1 0 1.222094 1.841308 0.792318 13 1 0 1.135923 1.653651 -0.996188 14 1 0 -1.137100 1.652970 0.996188 15 1 0 -1.223371 1.840537 -0.792303 16 1 0 0.543821 -1.332453 -1.454729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446580 0.000000 3 C 2.345168 1.369888 0.000000 4 C 3.220241 2.345146 1.446553 0.000000 5 C 2.848054 2.814553 2.481056 1.812790 0.000000 6 C 1.812532 2.481036 2.814585 2.848275 1.513020 7 H 2.184701 1.085545 2.156812 2.722321 3.294208 8 H 1.093210 2.178188 2.640221 3.677224 3.275813 9 H 1.089680 2.175903 3.334095 4.144595 3.647833 10 H 3.677134 2.640175 2.178197 1.093198 2.330141 11 H 4.144594 3.334091 2.175915 1.089668 2.365775 12 H 3.661352 3.505846 3.277711 2.258886 1.092487 13 H 3.464865 3.556296 2.921895 2.301476 1.091374 14 H 2.301343 2.922014 3.556421 3.465111 2.183565 15 H 2.258756 3.277747 3.505902 3.661583 2.185599 16 H 2.722345 2.156815 1.085548 2.184681 3.000376 6 7 8 9 10 6 C 0.000000 7 H 3.000446 0.000000 8 H 2.329970 3.114618 0.000000 9 H 2.365585 2.504863 1.794634 0.000000 10 H 3.275933 2.560697 4.364225 4.417089 0.000000 11 H 3.648004 3.771622 4.417201 5.131915 1.794650 12 H 2.185636 3.691884 4.250090 4.294963 2.312681 13 H 2.183582 4.212477 3.573613 4.352213 3.063667 14 H 1.091387 3.078813 3.063576 2.399579 3.573773 15 H 1.092504 3.947519 2.312581 2.720562 4.250218 16 H 3.294148 3.105701 2.560742 3.771636 3.114641 11 12 13 14 15 11 H 0.000000 12 H 2.720616 0.000000 13 H 2.399696 1.800388 0.000000 14 H 4.352381 2.375463 3.022614 0.000000 15 H 4.295145 2.913987 2.375450 1.800368 0.000000 16 H 2.504893 3.947408 3.078580 4.212509 3.691834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7897244 4.0813359 2.5346799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3457010525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000704 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106146227137 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.02D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.62D-05 Max=6.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.71D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.33D-06 Max=2.10D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.15D-07 Max=2.31D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=4.09D-08 Max=2.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.02D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014361608 0.043035194 0.000082404 2 6 0.006340188 -0.000966809 0.002114411 3 6 -0.006343501 -0.000973125 -0.002113846 4 6 -0.014400726 0.043045260 -0.000085754 5 6 0.018564310 -0.045480192 0.004660007 6 6 -0.018519656 -0.045479068 -0.004658158 7 1 0.000442157 0.001192240 0.000310916 8 1 -0.000680067 -0.000756943 0.000369790 9 1 0.000569134 0.000748740 -0.000078279 10 1 0.000680338 -0.000755856 -0.000369930 11 1 -0.000570325 0.000749388 0.000077764 12 1 -0.002197704 0.002087057 -0.001037116 13 1 -0.001103519 0.000136996 0.000426293 14 1 0.001104731 0.000136789 -0.000425837 15 1 0.002196447 0.002088505 0.001038019 16 1 -0.000443414 0.001191825 -0.000310685 ------------------------------------------------------------------- Cartesian Forces: Max 0.045480192 RMS 0.013775407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018445029 Current lowest Hessian eigenvalue = 0.0011024513 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007805 at pt 45 Maximum DWI gradient std dev = 0.002733136 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 1.48775 # 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 -1.597626 -0.273229 -0.145422 2 6 0 -0.563545 -1.146991 0.386273 3 6 0 0.564332 -1.146604 -0.386342 4 6 0 1.597879 -0.272324 0.145469 5 6 0 0.762105 1.284706 -0.033684 6 6 0 -0.763050 1.284174 0.033700 7 1 0 -0.541012 -1.327714 1.456030 8 1 0 -1.814111 -0.358269 -1.215136 9 1 0 -2.528322 -0.209556 0.420630 10 1 0 1.814318 -0.357193 1.215194 11 1 0 2.528541 -0.207944 -0.420535 12 1 0 1.211977 1.850204 0.787876 13 1 0 1.130785 1.653479 -0.994402 14 1 0 -1.131956 1.652798 0.994403 15 1 0 -1.213259 1.849439 -0.787857 16 1 0 0.541907 -1.327193 -1.456127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454470 0.000000 3 C 2.344118 1.367129 0.000000 4 C 3.208718 2.344096 1.454444 0.000000 5 C 2.829837 2.801225 2.464701 1.776220 0.000000 6 C 1.775980 2.464685 2.801260 2.830047 1.526643 7 H 2.189297 1.085149 2.156136 2.721447 3.277514 8 H 1.094708 2.179566 2.639198 3.674277 3.275986 9 H 1.091175 2.177226 3.330732 4.135842 3.642270 10 H 3.674192 2.639152 2.179576 1.094696 2.315746 11 H 4.135844 3.330728 2.177239 1.091163 2.344771 12 H 3.643334 3.506700 3.283152 2.250940 1.094136 13 H 3.446331 3.552415 2.920800 2.286089 1.093114 14 H 2.285963 2.920913 3.552535 3.446561 2.186303 15 H 2.250818 3.283185 3.506754 3.643553 2.188553 16 H 2.721469 2.156139 1.085152 2.189277 2.982255 6 7 8 9 10 6 C 0.000000 7 H 2.982328 0.000000 8 H 2.315586 3.113797 0.000000 9 H 2.344595 2.504343 1.791072 0.000000 10 H 3.276101 2.558807 4.367150 4.417199 0.000000 11 H 3.642432 3.767962 4.417309 5.126346 1.791089 12 H 2.188585 3.690333 4.248131 4.285711 2.327663 13 H 2.186319 4.205596 3.573272 4.343072 3.064691 14 H 1.093127 3.073396 3.064603 2.397377 3.573422 15 H 1.094152 3.947309 2.327567 2.725672 4.248254 16 H 3.277458 3.106988 2.558850 3.767975 3.113821 11 12 13 14 15 11 H 0.000000 12 H 2.725723 0.000000 13 H 2.397486 1.794939 0.000000 14 H 4.343230 2.361280 3.012531 0.000000 15 H 4.285886 2.892180 2.361272 1.794918 0.000000 16 H 2.504373 3.947200 3.073170 4.205623 3.690282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8494043 4.0928278 2.5555240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5669797382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000617 0.000000 Rot= 1.000000 0.000000 -0.000068 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) = 0.993522492623E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.01D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.63D-04 Max=4.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.14D-05 Max=5.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.61D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.16D-06 Max=1.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.44D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=3.18D-08 Max=1.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.98D-09 Max=2.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014387143 0.040787380 0.000435162 2 6 0.004880972 0.000043527 0.002229654 3 6 -0.004885132 0.000038273 -0.002229159 4 6 -0.014427977 0.040803004 -0.000439140 5 6 0.016042877 -0.043662886 0.004549648 6 6 -0.015996156 -0.043656169 -0.004546821 7 1 0.000363790 0.001026514 0.000272726 8 1 -0.000522238 -0.000431656 0.000415407 9 1 0.000606682 0.000929327 -0.000078885 10 1 0.000522257 -0.000430630 -0.000415686 11 1 -0.000608139 0.000930035 0.000078424 12 1 -0.002141627 0.001537288 -0.000986587 13 1 -0.001089006 -0.000239296 0.000402428 14 1 0.001090466 -0.000239348 -0.000401909 15 1 0.002141000 0.001538656 0.000987238 16 1 -0.000364912 0.001025980 -0.000272501 ------------------------------------------------------------------- Cartesian Forces: Max 0.043662886 RMS 0.013065160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006630 at pt 67 Maximum DWI gradient std dev = 0.002341998 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 1.73571 # 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 -1.591563 -0.256449 -0.145172 2 6 0 -0.561703 -1.146783 0.387218 3 6 0 0.562488 -1.146398 -0.387287 4 6 0 1.591799 -0.255536 0.145217 5 6 0 0.768375 1.266595 -0.031811 6 6 0 -0.769299 1.266067 0.031829 7 1 0 -0.539371 -1.322913 1.457327 8 1 0 -1.816428 -0.359741 -1.213165 9 1 0 -2.525240 -0.204446 0.420257 10 1 0 1.816634 -0.358660 1.213221 11 1 0 2.525450 -0.202831 -0.420165 12 1 0 1.201555 1.857006 0.783424 13 1 0 1.125395 1.651534 -0.992661 14 1 0 -1.126558 1.650852 0.992665 15 1 0 -1.202838 1.856249 -0.783402 16 1 0 0.540261 -1.322395 -1.457422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461761 0.000000 3 C 2.343196 1.365162 0.000000 4 C 3.196579 2.343172 1.461737 0.000000 5 C 2.811018 2.787309 2.447711 1.739612 0.000000 6 C 1.739397 2.447702 2.787348 2.811213 1.538990 7 H 2.193731 1.084736 2.155888 2.720810 3.260872 8 H 1.096286 2.180595 2.638209 3.670432 3.274411 9 H 1.092779 2.178202 3.327682 4.126531 3.635412 10 H 3.670352 2.638164 2.180606 1.096275 2.300089 11 H 4.126536 3.327677 2.178215 1.092767 2.323219 12 H 3.623602 3.505540 3.286246 2.241079 1.095828 13 H 3.426441 3.546963 2.917493 2.269188 1.094931 14 H 2.269075 2.917600 3.547077 3.426652 2.188144 15 H 2.240967 3.286276 3.505592 3.623805 2.190493 16 H 2.720830 2.155890 1.084739 2.193712 2.964334 6 7 8 9 10 6 C 0.000000 7 H 2.964411 0.000000 8 H 2.299944 3.112893 0.000000 9 H 2.323061 2.504028 1.787344 0.000000 10 H 3.274519 2.557368 4.368809 4.416383 0.000000 11 H 3.635565 3.764663 4.416489 5.120135 1.787359 12 H 2.190518 3.687392 4.243649 4.274397 2.339279 13 H 2.188157 4.197764 3.570458 4.332220 3.063430 14 H 1.094943 3.066591 3.063347 2.392926 3.570597 15 H 1.095843 3.945647 2.339187 2.728370 4.243764 16 H 3.260821 3.108274 2.557410 3.764675 3.112917 11 12 13 14 15 11 H 0.000000 12 H 2.728416 0.000000 13 H 2.393026 1.789552 0.000000 14 H 4.332366 2.346570 3.002135 0.000000 15 H 4.274563 2.869852 2.346565 1.789531 0.000000 16 H 2.504058 3.945542 3.066372 4.197787 3.687340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9122694 4.1057537 2.5776914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8149671274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000542 0.000000 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.930553830932E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.01D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.57D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.78D-05 Max=5.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.54D-05 Max=1.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.08D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.14D-07 Max=1.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.78D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.90D-09 Max=2.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013597602 0.036854098 0.000623584 2 6 0.003633047 0.000910895 0.002192840 3 6 -0.003637899 0.000906745 -0.002192392 4 6 -0.013638770 0.036875049 -0.000628148 5 6 0.013050747 -0.040026127 0.004174642 6 6 -0.013003569 -0.040014481 -0.004170932 7 1 0.000280087 0.000852824 0.000229593 8 1 -0.000371722 -0.000140876 0.000419319 9 1 0.000603146 0.001055615 -0.000075592 10 1 0.000371484 -0.000139864 -0.000419740 11 1 -0.000604830 0.001056409 0.000075182 12 1 -0.002000602 0.001016512 -0.000891844 13 1 -0.001042466 -0.000538454 0.000343417 14 1 0.001044160 -0.000538329 -0.000342847 15 1 0.002000619 0.001017832 0.000892274 16 1 -0.000281035 0.000852152 -0.000229356 ------------------------------------------------------------------- Cartesian Forces: Max 0.040026127 RMS 0.011836464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006317 at pt 29 Maximum DWI gradient std dev = 0.002156908 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 1.98367 # 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 -1.585279 -0.239737 -0.144843 2 6 0 -0.560177 -1.146168 0.388240 3 6 0 0.560960 -1.145785 -0.388309 4 6 0 1.585494 -0.238813 0.144886 5 6 0 0.773938 1.248268 -0.029935 6 6 0 -0.774839 1.247747 0.029955 7 1 0 -0.537993 -1.318473 1.458537 8 1 0 -1.818230 -0.359886 -1.211012 9 1 0 -2.521885 -0.198130 0.419857 10 1 0 1.818434 -0.358799 1.211065 11 1 0 2.522086 -0.196510 -0.419767 12 1 0 1.190774 1.861872 0.778996 13 1 0 1.119637 1.647865 -0.991097 14 1 0 -1.120789 1.647185 0.991105 15 1 0 -1.192055 1.861122 -0.778972 16 1 0 0.538878 -1.317960 -1.458632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468546 0.000000 3 C 2.342336 1.363810 0.000000 4 C 3.183982 2.342311 1.468525 0.000000 5 C 2.791642 2.772735 2.430079 1.703114 0.000000 6 C 1.702931 2.430078 2.772778 2.791817 1.549935 7 H 2.198024 1.084305 2.156005 2.720394 3.244206 8 H 1.097915 2.181408 2.637238 3.665850 3.271152 9 H 1.094463 2.179008 3.324923 4.116774 3.627235 10 H 3.665777 2.637193 2.181418 1.097905 2.283357 11 H 4.116782 3.324917 2.179020 1.094453 2.301168 12 H 3.602319 3.502403 3.287137 2.229524 1.097557 13 H 3.405254 3.539911 2.912036 2.251007 1.096822 14 H 2.250911 2.912139 3.540020 3.405443 2.188983 15 H 2.229428 3.287164 3.502452 3.602502 2.191295 16 H 2.720413 2.156007 1.084307 2.198006 2.946515 6 7 8 9 10 6 C 0.000000 7 H 2.946596 0.000000 8 H 2.283231 3.111975 0.000000 9 H 2.301033 2.503968 1.783544 0.000000 10 H 3.271251 2.556358 4.369415 4.414771 0.000000 11 H 3.627374 3.761770 4.414873 5.113376 1.783557 12 H 2.191312 3.683071 4.236797 4.261036 2.347770 13 H 2.188991 4.188986 3.565178 4.319627 3.060153 14 H 1.096832 3.058312 3.060077 2.386332 3.565303 15 H 1.097570 3.942597 2.347686 2.728765 4.236903 16 H 3.244163 3.109586 2.556399 3.761782 3.111998 11 12 13 14 15 11 H 0.000000 12 H 2.728802 0.000000 13 H 2.386420 1.784401 0.000000 14 H 4.319758 2.331181 2.991427 0.000000 15 H 4.261188 2.846952 2.331179 1.784381 0.000000 16 H 2.503998 3.942496 3.058102 4.189007 3.683019 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9783206 4.1200771 2.6012048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0892223442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000482 0.000000 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.875051213766E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=9.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.01D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.53D-04 Max=4.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.51D-05 Max=5.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.03D-06 Max=7.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.11D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.70D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.77D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011929104 0.031266372 0.000614510 2 6 0.002596560 0.001578492 0.002021389 3 6 -0.002601935 0.001575522 -0.002020956 4 6 -0.011968623 0.031291348 -0.000619486 5 6 0.009685268 -0.034576398 0.003531347 6 6 -0.009639851 -0.034561510 -0.003526990 7 1 0.000198190 0.000682568 0.000184701 8 1 -0.000242379 0.000087382 0.000380270 9 1 0.000552225 0.001105866 -0.000068718 10 1 0.000241916 0.000088404 -0.000380811 11 1 -0.000554052 0.001106748 0.000068357 12 1 -0.001780073 0.000569890 -0.000765505 13 1 -0.000965312 -0.000733918 0.000253504 14 1 0.000967187 -0.000733646 -0.000252914 15 1 0.001780705 0.000571141 0.000765751 16 1 -0.000198929 0.000681737 -0.000184448 ------------------------------------------------------------------- Cartesian Forces: Max 0.034576398 RMS 0.010090398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006515 at pt 29 Maximum DWI gradient std dev = 0.002186565 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 2.23163 # 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 -1.578877 -0.223170 -0.144508 2 6 0 -0.558884 -1.145089 0.389345 3 6 0 0.559663 -1.144707 -0.389414 4 6 0 1.579070 -0.222231 0.144548 5 6 0 0.778642 1.229704 -0.028111 6 6 0 -0.779518 1.229192 0.028133 7 1 0 -0.536868 -1.314231 1.459692 8 1 0 -1.819610 -0.358733 -1.208795 9 1 0 -2.518324 -0.190414 0.419418 10 1 0 1.819810 -0.357639 1.208844 11 1 0 2.518511 -0.188787 -0.419331 12 1 0 1.179482 1.864988 0.774546 13 1 0 1.113285 1.642414 -0.989900 14 1 0 -1.114423 1.641736 0.989912 15 1 0 -1.180757 1.864246 -0.774520 16 1 0 0.537748 -1.313724 -1.459784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474896 0.000000 3 C 2.341486 1.362942 0.000000 4 C 3.171148 2.341460 1.474879 0.000000 5 C 2.771694 2.757333 2.411705 1.666917 0.000000 6 C 1.666774 2.411714 2.757381 2.771844 1.559175 7 H 2.202193 1.083853 2.156458 2.720158 3.227341 8 H 1.099561 2.182163 2.636300 3.660764 3.266200 9 H 1.096197 2.179843 3.322482 4.106726 3.617596 10 H 3.660699 2.636255 2.182172 1.099553 2.265778 11 H 4.106738 3.322473 2.179854 1.096188 2.278665 12 H 3.579610 3.497264 3.285916 2.216541 1.099325 13 H 3.382724 3.531095 2.904328 2.231777 1.098796 14 H 2.231703 2.904427 3.531199 3.382886 2.188570 15 H 2.216466 3.285940 3.497308 3.579765 2.190666 16 H 2.720176 2.156460 1.083854 2.202178 2.928608 6 7 8 9 10 6 C 0.000000 7 H 2.928692 0.000000 8 H 2.265676 3.111145 0.000000 9 H 2.278559 2.504257 1.779778 0.000000 10 H 3.266285 2.555762 4.369251 4.412546 0.000000 11 H 3.617719 3.759347 4.412644 5.106193 1.779789 12 H 2.190673 3.677325 4.227662 4.245534 2.353446 13 H 2.188572 4.179145 3.557299 4.305115 3.055138 14 H 1.098804 3.048279 3.055074 2.377640 3.557409 15 H 1.099336 3.938148 2.353373 2.726940 4.227755 16 H 3.227307 3.110971 2.555805 3.759362 3.111167 11 12 13 14 15 11 H 0.000000 12 H 2.726964 0.000000 13 H 2.377711 1.779660 0.000000 14 H 4.305228 2.314784 2.980325 0.000000 15 H 4.245667 2.823178 2.314784 1.779643 0.000000 16 H 2.504286 3.938053 3.048079 4.179165 3.677273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0477950 4.1357863 2.6261802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3903776621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000440 0.000000 Rot= 1.000000 0.000000 -0.000062 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) = 0.829584772202E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=9.73D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.02D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.51D-04 Max=4.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.30D-05 Max=5.42D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.45D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.99D-06 Max=8.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.07D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.62D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.66D-09 Max=2.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009312425 0.023988332 0.000390454 2 6 0.001736301 0.001996534 0.001718156 3 6 -0.001741978 0.001994800 -0.001717712 4 6 -0.009347356 0.024014464 -0.000395464 5 6 0.006036723 -0.027234364 0.002611347 6 6 -0.005996251 -0.027219317 -0.002606800 7 1 0.000123640 0.000522064 0.000139520 8 1 -0.000143295 0.000230268 0.000298764 9 1 0.000447673 0.001054556 -0.000059342 10 1 0.000142676 0.000231285 -0.000299370 11 1 -0.000449491 0.001055479 0.000059022 12 1 -0.001473846 0.000228324 -0.000620054 13 1 -0.000850489 -0.000806619 0.000137380 14 1 0.000852428 -0.000806301 -0.000136819 15 1 0.001474988 0.000229415 0.000620166 16 1 -0.000124147 0.000521080 -0.000139248 ------------------------------------------------------------------- Cartesian Forces: Max 0.027234364 RMS 0.007808454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006935 at pt 19 Maximum DWI gradient std dev = 0.002577784 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 2.47958 # 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 -1.572555 -0.206901 -0.144315 2 6 0 -0.557750 -1.143364 0.390562 3 6 0 0.558524 -1.142983 -0.390630 4 6 0 1.572722 -0.205941 0.144351 5 6 0 0.782126 1.210823 -0.026464 6 6 0 -0.782972 1.210322 0.026490 7 1 0 -0.535983 -1.309858 1.460843 8 1 0 -1.820715 -0.356250 -1.206707 9 1 0 -2.514676 -0.180877 0.418884 10 1 0 1.820909 -0.355146 1.206751 11 1 0 2.514847 -0.179241 -0.418799 12 1 0 1.167379 1.866584 0.769833 13 1 0 1.105872 1.634797 -0.989465 14 1 0 -1.106991 1.634121 0.989482 15 1 0 -1.168641 1.865850 -0.769806 16 1 0 0.536860 -1.309362 -1.460933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480840 0.000000 3 C 2.340603 1.362472 0.000000 4 C 3.158497 2.340576 1.480828 0.000000 5 C 2.751064 2.740689 2.392283 1.631392 0.000000 6 C 1.631300 2.392302 2.740738 2.751179 1.565993 7 H 2.206248 1.083373 2.157254 2.720004 3.209880 8 H 1.101165 2.183093 2.635471 3.655594 3.259367 9 H 1.097936 2.180996 3.320470 4.096685 3.606116 10 H 3.655538 2.635426 2.183100 1.101159 2.247699 11 H 4.096702 3.320459 2.181007 1.097930 2.255777 12 H 3.555594 3.489943 3.282510 2.202474 1.101150 13 H 3.358586 3.519984 2.893830 2.211742 1.100880 14 H 2.211698 2.893923 3.520079 3.358711 2.186342 15 H 2.202427 3.282531 3.489979 3.555711 2.187947 16 H 2.720024 2.157257 1.083374 2.206238 2.910187 6 7 8 9 10 6 C 0.000000 7 H 2.910272 0.000000 8 H 2.247629 3.110583 0.000000 9 H 2.255706 2.505096 1.776199 0.000000 10 H 3.259433 2.555578 4.368776 4.410034 0.000000 11 H 3.606214 3.757515 4.410128 5.098806 1.776206 12 H 2.187945 3.669976 4.216208 4.227623 2.356711 13 H 2.186338 4.167816 3.546318 4.288180 3.048691 14 H 1.100885 3.035662 3.048643 2.366723 3.546405 15 H 1.101157 3.932071 2.356653 2.722846 4.216280 16 H 3.209858 3.112518 2.555623 3.757534 3.110602 11 12 13 14 15 11 H 0.000000 12 H 2.722852 0.000000 13 H 2.366771 1.775567 0.000000 14 H 4.288269 2.296747 2.968669 0.000000 15 H 4.227729 2.797763 2.296747 1.775554 0.000000 16 H 2.505124 3.931985 3.035478 4.167837 3.669927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1215182 4.1528628 2.6529361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7213244567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000423 0.000000 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.796842517695E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.52D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.03D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.95D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.15D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.42D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.97D-06 Max=8.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.56D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.58D-09 Max=2.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005706280 0.015007298 -0.000042107 2 6 0.001001295 0.002087224 0.001255155 3 6 -0.001006924 0.002086738 -0.001254661 4 6 -0.005732266 0.015029518 0.000037732 5 6 0.002333399 -0.017889699 0.001405798 6 6 -0.002302496 -0.017879322 -0.001401845 7 1 0.000061307 0.000373380 0.000093352 8 1 -0.000079478 0.000263662 0.000177637 9 1 0.000282918 0.000861134 -0.000050764 10 1 0.000078834 0.000264580 -0.000178199 11 1 -0.000284470 0.000861959 0.000050468 12 1 -0.001055769 0.000016809 -0.000470505 13 1 -0.000676408 -0.000736643 0.000001726 14 1 0.000678196 -0.000736476 -0.000001265 15 1 0.001057163 0.000017545 0.000470545 16 1 -0.000061580 0.000372294 -0.000093066 ------------------------------------------------------------------- Cartesian Forces: Max 0.017889699 RMS 0.004982579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007338 at pt 19 Maximum DWI gradient std dev = 0.003957494 at pt 73 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24788 NET REACTION COORDINATE UP TO THIS POINT = 2.72746 # 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 -1.566998 -0.191500 -0.144766 2 6 0 -0.556727 -1.140293 0.391920 3 6 0 0.557492 -1.139912 -0.391988 4 6 0 1.567134 -0.190512 0.144795 5 6 0 0.783392 1.191412 -0.025528 6 6 0 -0.784200 1.190921 0.025559 7 1 0 -0.535335 -1.304240 1.462091 8 1 0 -1.821913 -0.352288 -1.205340 9 1 0 -2.511450 -0.168563 0.417864 10 1 0 1.822096 -0.351170 1.205376 11 1 0 2.511597 -0.166914 -0.417785 12 1 0 1.154127 1.867233 0.763508 13 1 0 1.096085 1.623210 -0.991276 14 1 0 -1.097176 1.622533 0.991300 15 1 0 -1.155367 1.866505 -0.763480 16 1 0 0.536209 -1.303764 -1.462175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486233 0.000000 3 C 2.339671 1.362350 0.000000 4 C 3.147480 2.339645 1.486228 0.000000 5 C 2.729651 2.721586 2.370738 1.597804 0.000000 6 C 1.597771 2.370765 2.721629 2.729716 1.568424 7 H 2.210092 1.082867 2.158445 2.719566 3.190664 8 H 1.102566 2.184694 2.635045 3.651668 3.250012 9 H 1.099577 2.183089 3.319306 4.087775 3.591951 10 H 3.651621 2.635000 2.184699 1.102564 2.230155 11 H 4.087796 3.319292 2.183098 1.099574 2.232848 12 H 3.530986 3.479987 3.276288 2.188080 1.103067 13 H 3.331930 3.504564 2.878206 2.191377 1.103130 14 H 2.191368 2.878289 3.504642 3.332004 2.180903 15 H 2.188066 3.276303 3.480006 3.531048 2.181538 16 H 2.719591 2.158449 1.082867 2.210089 2.889803 6 7 8 9 10 6 C 0.000000 7 H 2.889877 0.000000 8 H 2.230124 3.110737 0.000000 9 H 2.232822 2.507031 1.773135 0.000000 10 H 3.250045 2.555725 4.369251 4.408304 0.000000 11 H 3.592012 3.756493 4.408391 5.092084 1.773137 12 H 2.181531 3.660675 4.202315 4.207183 2.358546 13 H 2.180894 4.153373 3.530315 4.267369 3.041471 14 H 1.103131 3.017169 3.041445 2.353088 3.530366 15 H 1.103069 3.923166 2.358510 2.715886 4.202352 16 H 3.190656 3.114409 2.555779 3.756522 3.110751 11 12 13 14 15 11 H 0.000000 12 H 2.715867 0.000000 13 H 2.353107 1.772621 0.000000 14 H 4.267422 2.275991 2.956518 0.000000 15 H 4.207247 2.768656 2.275987 1.772614 0.000000 16 H 2.507058 3.923100 3.017015 4.153396 3.660630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2024347 4.1705994 2.6822304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0894297609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000447 0.000000 Rot= 1.000000 0.000000 -0.000084 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) = 0.779385587427E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.08D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.04D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.05D-05 Max=5.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.40D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.96D-06 Max=8.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.03D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.54D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.53D-09 Max=1.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001294247 0.004693290 -0.000588131 2 6 0.000322098 0.001621713 0.000534537 3 6 -0.000326772 0.001622296 -0.000533863 4 6 -0.001305159 0.004703865 0.000585405 5 6 -0.000554422 -0.006613742 -0.000064846 6 6 0.000569133 -0.006613886 0.000066946 7 1 0.000014057 0.000226619 0.000040573 8 1 -0.000044344 0.000154697 0.000028523 9 1 0.000054971 0.000434884 -0.000054704 10 1 0.000043928 0.000155270 -0.000028880 11 1 -0.000055797 0.000435297 0.000054420 12 1 -0.000458414 -0.000035474 -0.000344383 13 1 -0.000388867 -0.000487416 -0.000136293 14 1 0.000390058 -0.000487695 0.000136560 15 1 0.000459436 -0.000035372 0.000344455 16 1 -0.000014152 0.000225655 -0.000040319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613886 RMS 0.001734549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006893 at pt 28 Maximum DWI gradient std dev = 0.010777543 at pt 50 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24708 NET REACTION COORDINATE UP TO THIS POINT = 2.97454 # 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 -1.567849 -0.184911 -0.150000 2 6 0 -0.557053 -1.133992 0.391388 3 6 0 0.557799 -1.133607 -0.391447 4 6 0 1.567964 -0.183894 0.150014 5 6 0 0.781746 1.178101 -0.033201 6 6 0 -0.782514 1.177594 0.033239 7 1 0 -0.537693 -1.293897 1.462035 8 1 0 -1.820589 -0.346650 -1.211115 9 1 0 -2.515419 -0.161776 0.408573 10 1 0 1.820771 -0.345513 1.211132 11 1 0 2.515540 -0.160120 -0.408522 12 1 0 1.152888 1.876807 0.736965 13 1 0 1.078754 1.595799 -1.011875 14 1 0 -1.079796 1.595087 1.011917 15 1 0 -1.154107 1.876069 -0.736920 16 1 0 0.538552 -1.293461 -1.462102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488477 0.000000 3 C 2.340234 1.362250 0.000000 4 C 3.150132 2.340223 1.488478 0.000000 5 C 2.718830 2.705260 2.349997 1.583269 0.000000 6 C 1.583271 2.350007 2.705263 2.718830 1.565670 7 H 2.211273 1.082696 2.158978 2.717957 3.176070 8 H 1.102724 2.187337 2.635885 3.655332 3.237977 9 H 1.100195 2.186480 3.321017 4.091620 3.586326 10 H 3.655299 2.635854 2.187338 1.102725 2.224711 11 H 4.091639 3.321010 2.186485 1.100195 2.222104 12 H 3.527009 3.479689 3.269562 2.182497 1.104125 13 H 3.304279 3.478041 2.847101 2.180968 1.104757 14 H 2.180972 2.847137 3.478062 3.304283 2.175198 15 H 2.182497 3.269559 3.479673 3.527006 2.174835 16 H 2.717980 2.158983 1.082694 2.211277 2.865226 6 7 8 9 10 6 C 0.000000 7 H 2.865251 0.000000 8 H 2.224711 3.112688 0.000000 9 H 2.222105 2.510554 1.772105 0.000000 10 H 3.237959 2.554356 4.373417 4.413661 0.000000 11 H 3.586334 3.755884 4.413724 5.096881 1.772104 12 H 2.174835 3.665672 4.192892 4.209530 2.368461 13 H 2.175196 4.133216 3.495568 4.245566 3.043195 14 H 1.104757 2.973669 3.043187 2.347681 3.495555 15 H 1.104126 3.906924 2.368446 2.705206 4.192878 16 H 3.176063 3.115908 2.554407 3.755912 3.112695 11 12 13 14 15 11 H 0.000000 12 H 2.705187 0.000000 13 H 2.347688 1.772824 0.000000 14 H 4.245567 2.267122 2.958898 0.000000 15 H 4.209539 2.737620 2.267117 1.772824 0.000000 16 H 2.510572 3.906905 2.973608 4.133223 3.665638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2719091 4.1700675 2.7018807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3329680722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000001 0.000200 0.000000 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.775595967006E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=8.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.04D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.97D-05 Max=5.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.95D-06 Max=8.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.04D-07 Max=1.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.55D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.53D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226357 -0.000078392 -0.000489277 2 6 -0.000132737 0.000110308 -0.000173669 3 6 0.000132052 0.000110363 0.000174516 4 6 0.000227025 -0.000078822 0.000488383 5 6 -0.000110367 0.000147809 -0.000951389 6 6 0.000110053 0.000146373 0.000951624 7 1 -0.000036408 0.000014319 -0.000016103 8 1 0.000053518 0.000053622 -0.000052778 9 1 -0.000035079 -0.000015685 -0.000090391 10 1 -0.000053388 0.000053624 0.000052709 11 1 0.000035111 -0.000015717 0.000090145 12 1 -0.000002412 -0.000012228 -0.000352171 13 1 -0.000134582 -0.000218642 -0.000052442 14 1 0.000134852 -0.000218897 0.000052287 15 1 0.000002418 -0.000012298 0.000352429 16 1 0.000036301 0.000014262 0.000016128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951624 RMS 0.000250718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001591 at pt 32 Maximum DWI gradient std dev = 0.073341639 at pt 41 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19702 NET REACTION COORDINATE UP TO THIS POINT = 3.17155 # 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 -1.567353 -0.183656 -0.155988 2 6 0 -0.559054 -1.134017 0.388592 3 6 0 0.559796 -1.133632 -0.388643 4 6 0 1.567470 -0.182639 0.155991 5 6 0 0.780913 1.177085 -0.046431 6 6 0 -0.781680 1.176574 0.046472 7 1 0 -0.544686 -1.294450 1.459298 8 1 0 -1.809602 -0.337612 -1.220610 9 1 0 -2.519980 -0.164363 0.393940 10 1 0 1.809799 -0.336479 1.220613 11 1 0 2.520094 -0.162704 -0.393917 12 1 0 1.164893 1.893791 0.700531 13 1 0 1.062070 1.570409 -1.040093 14 1 0 -1.063094 1.569689 1.040144 15 1 0 -1.166126 1.893050 -0.700472 16 1 0 0.545536 -1.294019 -1.459357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488764 0.000000 3 C 2.341227 1.362321 0.000000 4 C 3.150309 2.341223 1.488765 0.000000 5 C 2.716242 2.706648 2.346362 1.583824 0.000000 6 C 1.583824 2.346367 2.706646 2.716241 1.565352 7 H 2.211076 1.082754 2.158849 2.719547 3.183225 8 H 1.102637 2.188074 2.634362 3.650160 3.222386 9 H 1.100132 2.187576 3.322188 4.094411 3.590167 10 H 3.650143 2.634348 2.188073 1.102637 2.225956 11 H 4.094420 3.322186 2.187578 1.100131 2.222731 12 H 3.537595 3.498130 3.273794 2.184068 1.104111 13 H 3.282111 3.461662 2.826394 2.181565 1.105042 14 H 2.181566 2.826411 3.461668 3.282111 2.176039 15 H 2.184068 3.273794 3.498120 3.537593 2.175164 16 H 2.719555 2.158851 1.082754 2.211077 2.856242 6 7 8 9 10 6 C 0.000000 7 H 2.856257 0.000000 8 H 2.225956 3.114075 0.000000 9 H 2.222730 2.512742 1.772406 0.000000 10 H 3.222375 2.553093 4.365735 4.411349 0.000000 11 H 3.590170 3.756080 4.411382 5.101281 1.772405 12 H 2.175164 3.696386 4.185399 4.231817 2.379178 13 H 2.176039 4.127474 3.452482 4.230480 3.050591 14 H 1.105042 2.940702 3.050587 2.355214 3.452472 15 H 1.104112 3.900122 2.379171 2.695107 4.185391 16 H 3.183215 3.115627 2.553115 3.756091 3.114078 11 12 13 14 15 11 H 0.000000 12 H 2.695099 0.000000 13 H 2.355219 1.773393 0.000000 14 H 4.230479 2.276907 2.973838 0.000000 15 H 4.231823 2.719644 2.276906 1.773394 0.000000 16 H 2.512751 3.900109 2.940669 4.127472 3.696364 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2759467 4.1705824 2.7041623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3518519304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000103 0.000000 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.774082405878E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.04D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.51D-04 Max=3.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.99D-05 Max=5.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.95D-06 Max=8.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.04D-07 Max=1.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.56D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.54D-09 Max=1.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095356 0.000193021 -0.000402661 2 6 -0.000128434 -0.000043969 -0.000208307 3 6 0.000128304 -0.000044073 0.000208674 4 6 -0.000095388 0.000192917 0.000402140 5 6 -0.000075973 0.000103198 -0.000924078 6 6 0.000075717 0.000103199 0.000924297 7 1 -0.000041832 -0.000011310 -0.000024242 8 1 0.000081817 0.000067566 -0.000008855 9 1 0.000007899 -0.000008468 -0.000102172 10 1 -0.000081741 0.000067502 0.000008890 11 1 -0.000007831 -0.000008477 0.000102003 12 1 -0.000030616 -0.000068165 -0.000386792 13 1 -0.000175118 -0.000231646 0.000076025 14 1 0.000175319 -0.000231676 -0.000076189 15 1 0.000030715 -0.000068279 0.000387002 16 1 0.000041806 -0.000011340 0.000024265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924297 RMS 0.000242424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000438 at pt 14 Maximum DWI gradient std dev = 0.147461845 at pt 14 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24632 NET REACTION COORDINATE UP TO THIS POINT = 3.41788 # 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 -1.565446 -0.181437 -0.162411 2 6 0 -0.561352 -1.135071 0.385393 3 6 0 0.562094 -1.134687 -0.385440 4 6 0 1.565563 -0.180421 0.162409 5 6 0 0.779491 1.176159 -0.061243 6 6 0 -0.780258 1.175648 0.061286 7 1 0 -0.552945 -1.296959 1.455978 8 1 0 -1.795777 -0.326383 -1.230876 9 1 0 -2.523833 -0.166361 0.377421 10 1 0 1.795980 -0.325259 1.230870 11 1 0 2.523944 -0.164700 -0.377415 12 1 0 1.177526 1.912017 0.659310 13 1 0 1.042545 1.542631 -1.070239 14 1 0 -1.043551 1.541914 1.070294 15 1 0 -1.178773 1.911271 -0.659243 16 1 0 0.553794 -1.296532 -1.456032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489199 0.000000 3 C 2.341976 1.362466 0.000000 4 C 3.147813 2.341975 1.489199 0.000000 5 C 2.711463 2.709083 2.343582 1.583742 0.000000 6 C 1.583743 2.343585 2.709082 2.711463 1.564555 7 H 2.211047 1.082788 2.158811 2.721774 3.192751 8 H 1.102579 2.188632 2.632047 3.641587 3.202762 9 H 1.100069 2.188560 3.323034 4.095069 3.592595 10 H 3.641579 2.632041 2.188632 1.102578 2.226446 11 H 4.095073 3.323033 2.188561 1.100069 2.222832 12 H 3.547066 3.519017 3.279126 2.185356 1.104136 13 H 3.255484 3.444044 2.804962 2.182172 1.105247 14 H 2.182172 2.804970 3.444046 3.255484 2.176612 15 H 2.185356 3.279127 3.519012 3.547065 2.175498 16 H 2.721777 2.158811 1.082788 2.211048 2.847908 6 7 8 9 10 6 C 0.000000 7 H 2.847915 0.000000 8 H 2.226446 3.115419 0.000000 9 H 2.222832 2.515141 1.772651 0.000000 10 H 3.202757 2.551925 4.354413 4.406178 0.000000 11 H 3.592596 3.756406 4.406192 5.103904 1.772651 12 H 2.175498 3.731855 4.174180 4.254313 2.390517 13 H 2.176612 4.121969 3.402218 4.211345 3.058067 14 H 1.105247 2.906656 3.058066 2.364215 3.402214 15 H 1.104136 3.893399 2.390513 2.683358 4.174176 16 H 3.192746 3.115232 2.551934 3.756411 3.115420 11 12 13 14 15 11 H 0.000000 12 H 2.683355 0.000000 13 H 2.364217 1.773698 0.000000 14 H 4.211344 2.288902 2.988926 0.000000 15 H 4.254315 2.700136 2.288901 1.773699 0.000000 16 H 2.515145 3.893392 2.906640 4.121967 3.731844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2759783 4.1758328 2.7077887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3829918459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000116 0.000000 Rot= 1.000000 0.000000 -0.000107 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.772509371473E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.22D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.04D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.52D-04 Max=3.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.02D-05 Max=5.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.40D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.96D-06 Max=8.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.57D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.56D-09 Max=1.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105287 0.000215165 -0.000355818 2 6 -0.000116116 -0.000048400 -0.000200533 3 6 0.000116091 -0.000048439 0.000200676 4 6 -0.000105407 0.000215054 0.000355586 5 6 -0.000088179 0.000134555 -0.000835085 6 6 0.000087974 0.000134589 0.000835192 7 1 -0.000039095 -0.000012105 -0.000027246 8 1 0.000080888 0.000067575 0.000012039 9 1 0.000020815 -0.000003595 -0.000099173 10 1 -0.000080873 0.000067511 -0.000011995 11 1 -0.000020761 -0.000003613 0.000099087 12 1 -0.000066293 -0.000124827 -0.000399812 13 1 -0.000181243 -0.000228270 0.000147985 14 1 0.000181411 -0.000228215 -0.000148078 15 1 0.000066404 -0.000124865 0.000399914 16 1 0.000039095 -0.000012119 0.000027260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835192 RMS 0.000230397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 16 Maximum DWI gradient std dev = 0.150995031 at pt 47 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24797 NET REACTION COORDINATE UP TO THIS POINT = 3.66585 # 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 -1.563348 -0.178906 -0.168766 2 6 0 -0.563716 -1.136226 0.382074 3 6 0 0.564458 -1.135842 -0.382119 4 6 0 1.563464 -0.177892 0.168760 5 6 0 0.777710 1.175069 -0.076078 6 6 0 -0.778477 1.174558 0.076123 7 1 0 -0.561447 -1.299780 1.452468 8 1 0 -1.781746 -0.314575 -1.240866 9 1 0 -2.527345 -0.167845 0.360890 10 1 0 1.781947 -0.313459 1.240857 11 1 0 2.527455 -0.166181 -0.360892 12 1 0 1.189214 1.929213 0.617343 13 1 0 1.022172 1.514539 -1.099217 14 1 0 -1.023161 1.513831 1.099275 15 1 0 -1.190473 1.928459 -0.617271 16 1 0 0.562296 -1.299354 -1.452520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489681 0.000000 3 C 2.342819 1.362632 0.000000 4 C 3.144977 2.342819 1.489681 0.000000 5 C 2.705992 2.711348 2.340821 1.583622 0.000000 6 C 1.583622 2.340822 2.711348 2.705992 1.563613 7 H 2.211009 1.082820 2.158760 2.724295 3.202292 8 H 1.102499 2.189210 2.629943 3.632652 3.182230 9 H 1.099976 2.189531 3.323902 4.095330 3.594127 10 H 3.632649 2.629941 2.189210 1.102499 2.226775 11 H 4.095332 3.323901 2.189532 1.099976 2.222988 12 H 3.555099 3.539072 3.283870 2.186591 1.104039 13 H 3.227757 3.425758 2.783568 2.182908 1.105358 14 H 2.182908 2.783571 3.425759 3.227756 2.177005 15 H 2.186591 3.283871 3.539070 3.555099 2.175829 16 H 2.724296 2.158761 1.082820 2.211009 2.839676 6 7 8 9 10 6 C 0.000000 7 H 2.839679 0.000000 8 H 2.226775 3.116698 0.000000 9 H 2.222988 2.517454 1.772871 0.000000 10 H 3.182228 2.551295 4.342679 4.400630 0.000000 11 H 3.594127 3.756945 4.400635 5.106072 1.772871 12 H 2.175829 3.766782 4.161025 4.275071 2.402016 13 H 2.177005 4.115743 3.350773 4.190632 3.065091 14 H 1.105358 2.873035 3.065090 2.373987 3.350771 15 H 1.104039 3.886003 2.402015 2.671800 4.161024 16 H 3.202290 3.114763 2.551297 3.756946 3.116699 11 12 13 14 15 11 H 0.000000 12 H 2.671798 0.000000 13 H 2.373988 1.773820 0.000000 14 H 4.190632 2.302043 3.002791 0.000000 15 H 4.275071 2.680893 2.302043 1.773820 0.000000 16 H 2.517455 3.886001 2.873030 4.115742 3.766778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2758865 4.1818497 2.7120822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4197776330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000138 0.000000 Rot= 1.000000 0.000000 -0.000107 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.771136633774E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.53D-04 Max=3.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.04D-05 Max=5.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.40D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.98D-06 Max=8.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.59D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092066 0.000204066 -0.000289336 2 6 -0.000096133 -0.000038728 -0.000176226 3 6 0.000096140 -0.000038721 0.000176274 4 6 -0.000092195 0.000203977 0.000289251 5 6 -0.000089177 0.000131789 -0.000692412 6 6 0.000089035 0.000131825 0.000692459 7 1 -0.000033314 -0.000010694 -0.000026087 8 1 0.000069738 0.000059818 0.000022487 9 1 0.000024756 -0.000000120 -0.000085273 10 1 -0.000069754 0.000059767 -0.000022461 11 1 -0.000024730 -0.000000141 0.000085237 12 1 -0.000082675 -0.000147278 -0.000360851 13 1 -0.000162666 -0.000198841 0.000178602 14 1 0.000162804 -0.000198757 -0.000178653 15 1 0.000082786 -0.000147273 0.000360893 16 1 0.000033319 -0.000010689 0.000026094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692459 RMS 0.000199561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 13 Maximum DWI gradient std dev = 0.174297679 at pt 70 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 3.91383 # 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 -1.561148 -0.176114 -0.175046 2 6 0 -0.566140 -1.137415 0.378638 3 6 0 0.566883 -1.137031 -0.378682 4 6 0 1.561263 -0.175101 0.175040 5 6 0 0.775617 1.173793 -0.090877 6 6 0 -0.776383 1.173283 0.090922 7 1 0 -0.570161 -1.302807 1.448781 8 1 0 -1.767674 -0.302297 -1.250569 9 1 0 -2.530584 -0.168866 0.344428 10 1 0 1.767871 -0.301191 1.250558 11 1 0 2.530694 -0.167200 -0.344433 12 1 0 1.199974 1.945389 0.574855 13 1 0 1.001125 1.486238 -1.127017 14 1 0 -1.002095 1.485541 1.127074 15 1 0 -1.201244 1.944627 -0.574780 16 1 0 0.571011 -1.302378 -1.448832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490204 0.000000 3 C 2.343788 1.362818 0.000000 4 C 3.141975 2.343788 1.490204 0.000000 5 C 2.699963 2.713382 2.338014 1.583498 0.000000 6 C 1.583498 2.338014 2.713382 2.699963 1.562611 7 H 2.210952 1.082856 2.158696 2.727105 3.211731 8 H 1.102417 2.189845 2.628141 3.623584 3.161022 9 H 1.099869 2.190502 3.324836 4.095356 3.594884 10 H 3.623583 2.628140 2.189845 1.102417 2.227014 11 H 4.095356 3.324835 2.190502 1.099869 2.223253 12 H 3.561870 3.558278 3.288061 2.187889 1.103919 13 H 3.199204 3.406886 2.762266 2.183839 1.105469 14 H 2.183839 2.762267 3.406886 3.199204 2.177349 15 H 2.187889 3.288061 3.558277 3.561870 2.176310 16 H 2.727105 2.158696 1.082856 2.210952 2.831489 6 7 8 9 10 6 C 0.000000 7 H 2.831490 0.000000 8 H 2.227014 3.117940 0.000000 9 H 2.223253 2.519659 1.773091 0.000000 10 H 3.161021 2.551258 4.330787 4.394917 0.000000 11 H 3.594884 3.757728 4.394918 5.107942 1.773091 12 H 2.176310 3.801039 4.146227 4.294209 2.413753 13 H 2.177349 4.108826 3.298541 4.168632 3.071752 14 H 1.105469 2.839886 3.071752 2.384508 3.298541 15 H 1.103919 3.878001 2.413752 2.660628 4.146227 16 H 3.211730 3.114231 2.551259 3.757729 3.117940 11 12 13 14 15 11 H 0.000000 12 H 2.660628 0.000000 13 H 2.384508 1.773902 0.000000 14 H 4.168632 2.316358 3.015596 0.000000 15 H 4.294209 2.662237 2.316358 1.773902 0.000000 16 H 2.519659 3.878001 2.839884 4.108826 3.801038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2758617 4.1882400 2.7169409 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4601279628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000159 0.000000 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770071879169E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.56D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.55D-04 Max=3.96D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.08D-05 Max=5.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.41D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.99D-06 Max=8.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.61D-08 Max=1.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.60D-09 Max=2.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068841 0.000177595 -0.000200744 2 6 -0.000066189 -0.000024001 -0.000137342 3 6 0.000066198 -0.000023977 0.000137353 4 6 -0.000068958 0.000177533 0.000200725 5 6 -0.000076938 0.000135818 -0.000497489 6 6 0.000076828 0.000135852 0.000497506 7 1 -0.000024540 -0.000008081 -0.000023469 8 1 0.000053834 0.000047356 0.000034866 9 1 0.000028915 0.000002945 -0.000066108 10 1 -0.000053857 0.000047320 -0.000034853 11 1 -0.000028905 0.000002924 0.000066096 12 1 -0.000100727 -0.000172550 -0.000306111 13 1 -0.000135263 -0.000159120 0.000214483 14 1 0.000135370 -0.000159033 -0.000214508 15 1 0.000100847 -0.000172512 0.000306122 16 1 0.000024544 -0.000008069 0.000023471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497506 RMS 0.000159204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 13 Maximum DWI gradient std dev = 0.220945549 at pt 93 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 4.16182 # 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 -1.558846 -0.173062 -0.181245 2 6 0 -0.568626 -1.138646 0.375078 3 6 0 0.569370 -1.138260 -0.375122 4 6 0 1.558958 -0.172051 0.181238 5 6 0 0.773214 1.172338 -0.105636 6 6 0 -0.773980 1.171829 0.105681 7 1 0 -0.579097 -1.306056 1.444907 8 1 0 -1.753563 -0.289554 -1.259976 9 1 0 -2.533557 -0.169427 0.328045 10 1 0 1.753752 -0.288458 1.259965 11 1 0 2.533667 -0.167760 -0.328051 12 1 0 1.209802 1.960532 0.531909 13 1 0 0.979456 1.457799 -1.153629 14 1 0 -0.980408 1.457115 1.153686 15 1 0 -1.211082 1.959762 -0.531834 16 1 0 0.579950 -1.305622 -1.444957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490766 0.000000 3 C 2.344887 1.363025 0.000000 4 C 3.138805 2.344887 1.490766 0.000000 5 C 2.693385 2.715193 2.335174 1.583374 0.000000 6 C 1.583374 2.335175 2.715193 2.693385 1.561558 7 H 2.210871 1.082898 2.158619 2.730221 3.221082 8 H 1.102337 2.190533 2.626649 3.614375 3.139146 9 H 1.099750 2.191472 3.325843 4.095148 3.594878 10 H 3.614374 2.626649 2.190533 1.102337 2.227161 11 H 4.095148 3.325843 2.191472 1.099750 2.223629 12 H 3.567383 3.576633 3.291712 2.189244 1.103776 13 H 3.169892 3.387482 2.741125 2.184972 1.105583 14 H 2.184972 2.741125 3.387482 3.169892 2.177655 15 H 2.189244 3.291712 3.576633 3.567383 2.176950 16 H 2.730221 2.158619 1.082898 2.210871 2.823370 6 7 8 9 10 6 C 0.000000 7 H 2.823370 0.000000 8 H 2.227161 3.119140 0.000000 9 H 2.223629 2.521749 1.773311 0.000000 10 H 3.139146 2.551841 4.318722 4.389038 0.000000 11 H 3.594878 3.758776 4.389038 5.109522 1.773311 12 H 2.176950 3.834621 4.129803 4.311730 2.425675 13 H 2.177655 4.101265 3.245604 4.145417 3.078049 14 H 1.105583 2.807307 3.078049 2.395744 3.245604 15 H 1.103776 3.869428 2.425675 2.649864 4.129803 16 H 3.221081 3.113631 2.551841 3.758776 3.119140 11 12 13 14 15 11 H 0.000000 12 H 2.649864 0.000000 13 H 2.395744 1.773933 0.000000 14 H 4.145417 2.331749 3.027337 0.000000 15 H 4.311730 2.644282 2.331749 1.773933 0.000000 16 H 2.521749 3.869428 2.807307 4.101264 3.834621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2758662 4.1949989 2.7223446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5038516701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000178 0.000000 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769418687416E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.06D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.56D-04 Max=3.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.11D-05 Max=5.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.42D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.00D-06 Max=8.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.07D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.63D-08 Max=1.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034216 0.000132490 -0.000089902 2 6 -0.000025077 -0.000003627 -0.000081828 3 6 0.000025078 -0.000003616 0.000081828 4 6 -0.000034303 0.000132462 0.000089903 5 6 -0.000047697 0.000149844 -0.000245465 6 6 0.000047593 0.000149867 0.000245473 7 1 -0.000012423 -0.000003969 -0.000019313 8 1 0.000033201 0.000029670 0.000049754 9 1 0.000033495 0.000005260 -0.000041761 10 1 -0.000033219 0.000029649 -0.000049748 11 1 -0.000033494 0.000005236 0.000041758 12 1 -0.000119713 -0.000199982 -0.000236016 13 1 -0.000099169 -0.000109739 0.000255593 14 1 0.000099242 -0.000109667 -0.000255604 15 1 0.000119847 -0.000199919 0.000236014 16 1 0.000012426 -0.000003961 0.000019313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255604 RMS 0.000116236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000739 at pt 19 Maximum DWI gradient std dev = 0.340432180 at pt 181 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 4.40983 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634684 -0.403508 -0.141865 2 6 0 -0.599123 -1.135684 0.384025 3 6 0 0.599916 -1.135268 -0.384098 4 6 0 1.635032 -0.402605 0.141919 5 6 0 0.693089 1.418939 -0.045327 6 6 0 -0.694149 1.418448 0.045347 7 1 0 -0.562053 -1.385826 1.441729 8 1 0 -1.776798 -0.301888 -1.214479 9 1 0 -2.542076 -0.221478 0.422168 10 1 0 1.776997 -0.300878 1.214537 11 1 0 2.542328 -0.219904 -0.422042 12 1 0 1.278711 1.727438 0.814838 13 1 0 1.164972 1.607907 -1.002493 14 1 0 -1.166185 1.607195 1.002485 15 1 0 -1.279862 1.726541 -0.814922 16 1 0 0.562991 -1.385294 -1.441838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372963 0.000000 3 C 2.363807 1.423977 0.000000 4 C 3.282008 2.363783 1.372936 0.000000 5 C 2.957898 2.894867 2.578259 2.059209 0.000000 6 C 2.058927 2.578241 2.894908 2.958149 1.390199 7 H 2.150176 1.087512 2.178668 2.735582 3.413710 8 H 1.086749 2.153451 2.651948 3.672948 3.229320 9 H 1.083803 2.147625 3.370043 4.190415 3.657295 10 H 3.672863 2.651904 2.153453 1.086743 2.391627 11 H 4.190422 3.370031 2.147625 1.083798 2.499480 12 H 3.734178 3.450990 3.176995 2.262050 1.085361 13 H 3.553103 3.544257 2.868224 2.360677 1.083766 14 H 2.360499 2.868351 3.544408 3.553405 2.142487 15 H 2.261860 3.176982 3.450960 3.734357 2.139961 16 H 2.735618 2.178667 1.087515 2.150171 3.135425 6 7 8 9 10 6 C 0.000000 7 H 3.135487 0.000000 8 H 2.391411 3.115440 0.000000 9 H 2.499237 2.513106 1.808515 0.000000 10 H 3.229497 2.588413 4.304600 4.391872 0.000000 11 H 3.657517 3.803971 4.391984 5.154013 1.808502 12 H 2.140039 3.670670 4.191948 4.307073 2.126527 13 H 2.142474 4.233116 3.513725 4.372471 2.988856 14 H 1.083769 3.084815 2.988708 2.360908 3.513976 15 H 1.085377 3.910824 2.126291 2.630275 4.192078 16 H 3.413663 3.095267 2.588451 3.804001 3.115460 11 12 13 14 15 11 H 0.000000 12 H 2.630350 0.000000 13 H 2.361128 1.824806 0.000000 14 H 4.372715 2.455033 3.074773 0.000000 15 H 4.307219 3.033549 2.454887 1.824865 0.000000 16 H 2.513144 3.910747 3.084584 4.233173 3.670511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4536401 4.0319386 2.4191818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4680200401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000002 -0.009263 -0.000001 Rot= 0.999999 0.000001 0.001490 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.136118951073 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.11D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.28D-04 Max=5.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.55D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.25D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.32D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.08D-07 Max=7.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.67D-07 Max=1.66D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.91D-08 Max=1.84D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004650633 -0.013334073 0.000214663 2 6 -0.004437741 0.001297319 0.000534539 3 6 0.004426393 0.001292951 -0.000534821 4 6 0.004666018 -0.013313290 -0.000214694 5 6 -0.006568334 0.014377687 -0.000883206 6 6 0.006568265 0.014379452 0.000878176 7 1 -0.000236655 -0.000727295 -0.000197245 8 1 0.000407609 0.000662007 0.000276092 9 1 -0.000133583 -0.000173189 -0.000040908 10 1 -0.000409653 0.000662314 -0.000276186 11 1 0.000132549 -0.000172355 0.000039711 12 1 0.000282986 -0.001425105 -0.000075341 13 1 0.000156250 -0.000692056 0.000084149 14 1 -0.000154386 -0.000688836 -0.000084747 15 1 -0.000287448 -0.001418339 0.000081914 16 1 0.000238363 -0.000727193 0.000197905 ------------------------------------------------------------------- Cartesian Forces: Max 0.014379452 RMS 0.004451155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017515 at pt 1 Maximum DWI gradient std dev = 0.019127325 at pt 30 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 0.24798 # 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 -1.640136 -0.419332 -0.141442 2 6 0 -0.604441 -1.134137 0.384511 3 6 0 0.605228 -1.133721 -0.384582 4 6 0 1.640495 -0.418409 0.141493 5 6 0 0.685200 1.435832 -0.046415 6 6 0 -0.686263 1.435349 0.046432 7 1 0 -0.565288 -1.396124 1.439318 8 1 0 -1.771673 -0.292778 -1.212226 9 1 0 -2.544734 -0.224581 0.421795 10 1 0 1.771857 -0.291764 1.212282 11 1 0 2.544980 -0.222996 -0.421683 12 1 0 1.284352 1.709234 0.816041 13 1 0 1.167827 1.599038 -1.002623 14 1 0 -1.169006 1.598343 1.002621 15 1 0 -1.285540 1.708405 -0.816061 16 1 0 0.566242 -1.395598 -1.439423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363905 0.000000 3 C 2.368782 1.433459 0.000000 4 C 3.292809 2.368768 1.363892 0.000000 5 C 2.976215 2.907510 2.592943 2.094303 0.000000 6 C 2.094042 2.592923 2.907549 2.976450 1.374603 7 H 2.146677 1.087560 2.183019 2.739663 3.433817 8 H 1.086230 2.149392 2.653646 3.673040 3.222333 9 H 1.083264 2.143226 3.376246 4.199080 3.661784 10 H 3.672947 2.653599 2.149392 1.086225 2.397859 11 H 4.199082 3.376238 2.143230 1.083258 2.520182 12 H 3.741684 3.440715 3.159921 2.260248 1.085155 13 H 3.563722 3.540526 2.857703 2.366962 1.083466 14 H 2.366825 2.857839 3.540680 3.564005 2.136579 15 H 2.260114 3.159955 3.440765 3.741915 2.133183 16 H 2.739700 2.183024 1.087561 2.146674 3.157786 6 7 8 9 10 6 C 0.000000 7 H 3.157848 0.000000 8 H 2.397657 3.115031 0.000000 9 H 2.519956 2.515168 1.808950 0.000000 10 H 3.222496 2.594880 4.293581 4.388888 0.000000 11 H 3.661990 3.809635 4.389000 5.159132 1.808947 12 H 2.133222 3.667819 4.178661 4.307780 2.097299 13 H 2.136577 4.235299 3.501937 4.374661 2.974187 14 H 1.083470 3.085776 2.974071 2.356488 3.502162 15 H 1.085166 3.904305 2.097143 2.618070 4.178819 16 H 3.433772 3.093139 2.594932 3.809669 3.115043 11 12 13 14 15 11 H 0.000000 12 H 2.618140 0.000000 13 H 2.356661 1.825721 0.000000 14 H 4.374885 2.462941 3.079253 0.000000 15 H 4.307985 3.044356 2.462880 1.825732 0.000000 16 H 2.515193 3.904200 3.085538 4.235369 3.667767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4055729 4.0207384 2.4006286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3365489388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001276 0.000001 Rot= 1.000000 -0.000001 0.000061 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) = 0.133027131668 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0063 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.77D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.34D-04 Max=5.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=9.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.91D-05 Max=1.51D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.17D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.92D-07 Max=6.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.60D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=1.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008478488 -0.021817094 0.000168641 2 6 -0.006305211 0.001589961 0.000740615 3 6 0.006303467 0.001592653 -0.000737764 4 6 0.008488162 -0.021798267 -0.000172342 5 6 -0.009208726 0.023910823 -0.001515620 6 6 0.009198645 0.023924734 0.001514341 7 1 -0.000374542 -0.001210010 -0.000315719 8 1 0.000570431 0.000985045 0.000363862 9 1 -0.000381524 -0.000512252 -0.000075394 10 1 -0.000570742 0.000984688 -0.000364081 11 1 0.000381659 -0.000511901 0.000074941 12 1 0.000521122 -0.002036408 -0.000040841 13 1 0.000259453 -0.000928446 0.000061212 14 1 -0.000257521 -0.000928977 -0.000060190 15 1 -0.000521731 -0.002034059 0.000042369 16 1 0.000375548 -0.001210490 0.000315969 ------------------------------------------------------------------- Cartesian Forces: Max 0.023924734 RMS 0.007240951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021077 at pt 19 Maximum DWI gradient std dev = 0.016090194 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24788 NET REACTION COORDINATE UP TO THIS POINT = 0.49586 # 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 -1.646534 -0.435301 -0.141313 2 6 0 -0.608874 -1.133119 0.384979 3 6 0 0.609659 -1.132701 -0.385047 4 6 0 1.646899 -0.434364 0.141361 5 6 0 0.678801 1.453401 -0.047540 6 6 0 -0.679871 1.452928 0.047556 7 1 0 -0.568416 -1.406740 1.436782 8 1 0 -1.767309 -0.284697 -1.209816 9 1 0 -2.548710 -0.230197 0.421100 10 1 0 1.767491 -0.283687 1.209869 11 1 0 2.548959 -0.228610 -0.420991 12 1 0 1.289579 1.693113 0.816617 13 1 0 1.170306 1.591984 -1.002805 14 1 0 -1.171471 1.591282 1.002810 15 1 0 -1.290767 1.692297 -0.816626 16 1 0 0.569379 -1.406218 -1.436885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356714 0.000000 3 C 2.374065 1.441445 0.000000 4 C 3.305542 2.374052 1.356705 0.000000 5 C 2.997193 2.921517 2.608949 2.129919 0.000000 6 C 2.129675 2.608934 2.921560 2.997421 1.361996 7 H 2.143926 1.087564 2.186784 2.744314 3.455310 8 H 1.085802 2.145964 2.655058 3.674901 3.217968 9 H 1.082727 2.139986 3.382260 4.209879 3.670280 10 H 3.674813 2.655012 2.145964 1.085798 2.404953 11 H 4.209882 3.382253 2.139990 1.082722 2.542856 12 H 3.750805 3.431913 3.145078 2.260488 1.085025 13 H 3.575841 3.538024 2.849537 2.375362 1.083196 14 H 2.375235 2.849666 3.538172 3.576109 2.132078 15 H 2.260374 3.145125 3.431981 3.751041 2.127854 16 H 2.744350 2.186790 1.087564 2.143924 3.181143 6 7 8 9 10 6 C 0.000000 7 H 3.181207 0.000000 8 H 2.404754 3.114612 0.000000 9 H 2.542637 2.517425 1.809266 0.000000 10 H 3.218134 2.601769 4.283654 4.388008 0.000000 11 H 3.670484 3.815409 4.388116 5.166755 1.809263 12 H 2.127882 3.666858 4.166860 4.311383 2.071421 13 H 2.132077 4.238760 3.492043 4.379376 2.961537 14 H 1.083201 3.088713 2.961424 2.356472 3.492261 15 H 1.085035 3.899188 2.071278 2.609668 4.167030 16 H 3.455272 3.090719 2.601822 3.815444 3.114620 11 12 13 14 15 11 H 0.000000 12 H 2.609737 0.000000 13 H 2.356640 1.826130 0.000000 14 H 4.379591 2.470184 3.083248 0.000000 15 H 4.311602 3.053796 2.470143 1.826139 0.000000 16 H 2.517447 3.899078 3.088487 4.238830 3.666832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3534133 4.0059028 2.3794833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644014448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001277 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.128912239919 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0061 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=9.41D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=3.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.56D-04 Max=4.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=7.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.61D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=6.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011277320 -0.025884398 -0.000166865 2 6 -0.006231969 0.001089206 0.000770026 3 6 0.006230932 0.001091847 -0.000767361 4 6 0.011288622 -0.025862291 0.000163005 5 6 -0.008565769 0.029053332 -0.001830809 6 6 0.008552197 0.029069716 0.001830400 7 1 -0.000416300 -0.001460940 -0.000376085 8 1 0.000532584 0.000996307 0.000412869 9 1 -0.000648239 -0.000973870 -0.000125899 10 1 -0.000532660 0.000995767 -0.000413014 11 1 0.000648712 -0.000973486 0.000125489 12 1 0.000588756 -0.002036593 -0.000080163 13 1 0.000267496 -0.000803447 0.000033918 14 1 -0.000265923 -0.000804463 -0.000033229 15 1 -0.000588534 -0.002035255 0.000081382 16 1 0.000417413 -0.001461432 0.000376336 ------------------------------------------------------------------- Cartesian Forces: Max 0.029069716 RMS 0.008585480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015987 at pt 45 Maximum DWI gradient std dev = 0.009655464 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24787 NET REACTION COORDINATE UP TO THIS POINT = 0.74373 # 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 -1.653734 -0.451325 -0.141442 2 6 0 -0.612490 -1.132630 0.385370 3 6 0 0.613276 -1.132211 -0.385437 4 6 0 1.654106 -0.450374 0.141488 5 6 0 0.673926 1.471495 -0.048680 6 6 0 -0.675005 1.471033 0.048695 7 1 0 -0.571322 -1.417512 1.434153 8 1 0 -1.764058 -0.278004 -1.207283 9 1 0 -2.554128 -0.238782 0.420064 10 1 0 1.764241 -0.276998 1.207335 11 1 0 2.554381 -0.237191 -0.419958 12 1 0 1.294340 1.679837 0.816566 13 1 0 1.172364 1.587300 -1.003071 14 1 0 -1.173520 1.586590 1.003081 15 1 0 -1.295526 1.679029 -0.816567 16 1 0 0.572292 -1.416993 -1.434254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351258 0.000000 3 C 2.379595 1.447980 0.000000 4 C 3.319918 2.379582 1.351251 0.000000 5 C 3.020569 2.936789 2.626093 2.165756 0.000000 6 C 2.165530 2.626084 2.936837 3.020790 1.352441 7 H 2.141876 1.087565 2.189881 2.749339 3.477901 8 H 1.085462 2.143137 2.656467 3.678688 3.216656 9 H 1.082208 2.137785 3.388140 4.222749 3.683083 10 H 3.678606 2.656423 2.143136 1.085458 2.413211 11 H 4.222755 3.388132 2.137789 1.082204 2.567795 12 H 3.761751 3.425187 3.133093 2.263397 1.084883 13 H 3.589599 3.537159 2.844255 2.386254 1.082919 14 H 2.386134 2.844377 3.537301 3.589852 2.128968 15 H 2.263297 3.133148 3.425268 3.761988 2.124020 16 H 2.749376 2.189887 1.087565 2.141877 3.205231 6 7 8 9 10 6 C 0.000000 7 H 3.205297 0.000000 8 H 2.413016 3.114206 0.000000 9 H 2.567583 2.519782 1.809422 0.000000 10 H 3.216827 2.609036 4.275427 4.389711 0.000000 11 H 3.683287 3.821113 4.389814 5.177114 1.809417 12 H 2.124040 3.668199 4.157272 4.318451 2.050052 13 H 2.128967 4.243748 3.484772 4.387098 2.951579 14 H 1.082923 3.094042 2.951466 2.361773 3.484985 15 H 1.084891 3.895995 2.049917 2.606019 4.157450 16 H 3.477870 3.087979 2.609089 3.821149 3.114213 11 12 13 14 15 11 H 0.000000 12 H 2.606088 0.000000 13 H 2.361940 1.826067 0.000000 14 H 4.387307 2.476654 3.086716 0.000000 15 H 4.318678 3.061785 2.476626 1.826074 0.000000 16 H 2.519803 3.895883 3.093829 4.243816 3.668192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976027 3.9877423 2.3559841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9511150940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001248 0.000000 Rot= 1.000000 0.000000 0.000048 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) = 0.124384887945 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=9.50D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.03D-04 Max=3.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.52D-05 Max=5.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.38D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.37D-07 Max=5.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=6.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.37D-08 Max=8.04D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012882756 -0.027105173 -0.000522150 2 6 -0.005331587 0.000319373 0.000594184 3 6 0.005331412 0.000321644 -0.000591576 4 6 0.012894278 -0.027081797 0.000518181 5 6 -0.006656543 0.031068112 -0.001916607 6 6 0.006641722 0.031084288 0.001916852 7 1 -0.000393457 -0.001530212 -0.000399298 8 1 0.000375704 0.000826061 0.000431529 9 1 -0.000885350 -0.001458824 -0.000175147 10 1 -0.000375614 0.000825581 -0.000431620 11 1 0.000886115 -0.001458270 0.000174725 12 1 0.000569531 -0.001670079 -0.000144400 13 1 0.000227664 -0.000469859 0.000007227 14 1 -0.000226554 -0.000470947 -0.000006699 15 1 -0.000569162 -0.001669201 0.000145258 16 1 0.000394595 -0.001530697 0.000399542 ------------------------------------------------------------------- Cartesian Forces: Max 0.031084288 RMS 0.009020695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010012 at pt 34 Maximum DWI gradient std dev = 0.007018166 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24786 NET REACTION COORDINATE UP TO THIS POINT = 0.99159 # 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 -1.661500 -0.467312 -0.141772 2 6 0 -0.615422 -1.132621 0.385616 3 6 0 0.616207 -1.132201 -0.385681 4 6 0 1.661879 -0.466348 0.141816 5 6 0 0.670372 1.489918 -0.049806 6 6 0 -0.671460 1.489465 0.049822 7 1 0 -0.573901 -1.428179 1.431458 8 1 0 -1.762150 -0.272915 -1.204652 9 1 0 -2.560936 -0.250546 0.418715 10 1 0 1.762333 -0.271912 1.204703 11 1 0 2.561196 -0.248951 -0.418611 12 1 0 1.298643 1.669902 0.815909 13 1 0 1.173986 1.585330 -1.003415 14 1 0 -1.175136 1.584613 1.003428 15 1 0 -1.299826 1.669098 -0.815905 16 1 0 0.574879 -1.427663 -1.431557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347240 0.000000 3 C 2.385271 1.453206 0.000000 4 C 3.335457 2.385259 1.347235 0.000000 5 C 3.045790 2.953061 2.644098 2.201542 0.000000 6 C 2.201333 2.644095 2.953114 3.046004 1.345525 7 H 2.140371 1.087595 2.192249 2.754453 3.501093 8 H 1.085188 2.140802 2.658132 3.684341 3.218448 9 H 1.081720 2.136394 3.393907 4.237383 3.700011 10 H 3.684265 2.658090 2.140800 1.085185 2.422853 11 H 4.237391 3.393900 2.136398 1.081716 2.595169 12 H 3.774558 3.420955 3.124310 2.269341 1.084704 13 H 3.604962 3.538170 2.842127 2.399787 1.082636 14 H 2.399674 2.842241 3.538306 3.605201 2.127009 15 H 2.269254 3.124371 3.421045 3.774793 2.121484 16 H 2.754490 2.192256 1.087595 2.140373 3.229650 6 7 8 9 10 6 C 0.000000 7 H 3.229719 0.000000 8 H 2.422662 3.113783 0.000000 9 H 2.594965 2.522058 1.809386 0.000000 10 H 3.218625 2.616555 4.269306 4.394188 0.000000 11 H 3.700214 3.826509 4.394286 5.190121 1.809381 12 H 2.121498 3.671979 4.150380 4.329231 2.033914 13 H 2.127009 4.250288 3.480584 4.398015 2.944705 14 H 1.082639 3.101872 2.944590 2.372792 3.480793 15 H 1.084710 3.894962 2.033785 2.607627 4.150566 16 H 3.501069 3.084891 2.616608 3.826546 3.113788 11 12 13 14 15 11 H 0.000000 12 H 2.607695 0.000000 13 H 2.372959 1.825550 0.000000 14 H 4.398219 2.482342 3.089626 0.000000 15 H 4.329463 3.068365 2.482322 1.825557 0.000000 16 H 2.522078 3.894849 3.101671 4.250355 3.671986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2389816 3.9670540 2.3306510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7018696491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001192 0.000000 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119794110886 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=9.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.06D-03 Max=2.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.61D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.84D-05 Max=4.42D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.04D-05 Max=8.63D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.90D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.31D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=8.76D-08 Max=5.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=6.05D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=6.33D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013444284 -0.026710622 -0.000770475 2 6 -0.004314660 -0.000410845 0.000278568 3 6 0.004315147 -0.000408986 -0.000276013 4 6 0.013455528 -0.026687510 0.000766500 5 6 -0.004711098 0.031118654 -0.001850774 6 6 0.004696066 0.031133404 0.001851433 7 1 -0.000337281 -0.001481414 -0.000399526 8 1 0.000168905 0.000583624 0.000429315 9 1 -0.001063133 -0.001894384 -0.000211811 10 1 -0.000168698 0.000583334 -0.000429366 11 1 0.001064132 -0.001893626 0.000211357 12 1 0.000516249 -0.001155481 -0.000205067 13 1 0.000171817 -0.000069229 -0.000015252 14 1 -0.000171130 -0.000070203 0.000015633 15 1 -0.000515939 -0.001154836 0.000205708 16 1 0.000338378 -0.001481879 0.000399770 ------------------------------------------------------------------- Cartesian Forces: Max 0.031133404 RMS 0.008937369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005908 at pt 34 Maximum DWI gradient std dev = 0.005133428 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24788 NET REACTION COORDINATE UP TO THIS POINT = 1.23947 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669594 -0.483192 -0.142239 2 6 0 -0.617826 -1.133026 0.385663 3 6 0 0.618612 -1.132605 -0.385727 4 6 0 1.669980 -0.482215 0.142280 5 6 0 0.667842 1.508497 -0.050893 6 6 0 -0.668938 1.508053 0.050909 7 1 0 -0.576100 -1.438512 1.428722 8 1 0 -1.761704 -0.269491 -1.201947 9 1 0 -2.568968 -0.265478 0.417115 10 1 0 1.761889 -0.268489 1.201999 11 1 0 2.569236 -0.263877 -0.417016 12 1 0 1.302536 1.663465 0.814709 13 1 0 1.175192 1.586154 -1.003823 14 1 0 -1.176339 1.585431 1.003838 15 1 0 -1.303717 1.662665 -0.814701 16 1 0 0.577086 -1.437999 -1.428819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344314 0.000000 3 C 2.391006 1.457333 0.000000 4 C 3.351672 2.390993 1.344311 0.000000 5 C 3.072259 2.970045 2.662697 2.237081 0.000000 6 C 2.236890 2.662700 2.970102 3.072467 1.340651 7 H 2.139224 1.087674 2.193886 2.759404 3.524416 8 H 1.084959 2.138845 2.660279 3.691700 3.223176 9 H 1.081273 2.135553 3.399578 4.253374 3.720612 10 H 3.691632 2.660239 2.138843 1.084956 2.434000 11 H 4.253384 3.399570 2.135556 1.081270 2.625006 12 H 3.789121 3.419391 3.118782 2.278402 1.084490 13 H 3.621786 3.541119 2.843145 2.415888 1.082363 14 H 2.415780 2.843253 3.541250 3.622012 2.125883 15 H 2.278327 3.118847 3.419488 3.789352 2.119956 16 H 2.759441 2.193893 1.087673 2.139227 3.254038 6 7 8 9 10 6 C 0.000000 7 H 3.254110 0.000000 8 H 2.433814 3.113308 0.000000 9 H 2.624811 2.524060 1.809159 0.000000 10 H 3.223357 2.624223 4.265520 4.401406 0.000000 11 H 3.720814 3.831403 4.401498 5.205470 1.809154 12 H 2.119966 3.678116 4.146419 4.343667 2.023226 13 H 2.125883 4.258274 3.479660 4.412068 2.941014 14 H 1.082366 3.112080 2.940898 2.389461 3.479866 15 H 1.084495 3.896109 2.023101 2.614568 4.146610 16 H 3.524400 3.081457 2.624275 3.831440 3.113313 11 12 13 14 15 11 H 0.000000 12 H 2.614636 0.000000 13 H 2.389626 1.824624 0.000000 14 H 4.412266 2.487303 3.091990 0.000000 15 H 4.343901 3.073684 2.487290 1.824630 0.000000 16 H 2.524079 3.895995 3.111890 4.258339 3.678135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1784536 3.9447177 2.3040565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4240638601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001119 0.000000 Rot= 1.000000 0.000000 0.000024 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) = 0.115323367264 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.92D-03 Max=2.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.59D-05 Max=3.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.63D-06 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.59D-06 Max=1.56D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.76D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=7.14D-08 Max=4.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.37D-09 Max=4.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013244645 -0.025462900 -0.000897417 2 6 -0.003456499 -0.000990392 -0.000091588 3 6 0.003457407 -0.000988850 0.000094071 4 6 0.013255460 -0.025441082 0.000893537 5 6 -0.003188141 0.030029790 -0.001698793 6 6 0.003173460 0.030042646 0.001699699 7 1 -0.000270564 -0.001364967 -0.000385629 8 1 -0.000040892 0.000337705 0.000413613 9 1 -0.001171240 -0.002239394 -0.000231250 10 1 0.000041175 0.000337650 -0.000413643 11 1 0.001172411 -0.002238451 0.000230764 12 1 0.000455560 -0.000635349 -0.000249784 13 1 0.000117011 0.000307304 -0.000031878 14 1 -0.000116684 0.000306518 0.000032147 15 1 -0.000455389 -0.000634825 0.000250274 16 1 0.000271572 -0.001365404 0.000385875 ------------------------------------------------------------------- Cartesian Forces: Max 0.030042646 RMS 0.008568066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003445 at pt 34 Maximum DWI gradient std dev = 0.003823030 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24790 NET REACTION COORDINATE UP TO THIS POINT = 1.48737 # 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 -1.677815 -0.498917 -0.142791 2 6 0 -0.619848 -1.133779 0.385483 3 6 0 0.620634 -1.133356 -0.385545 4 6 0 1.678208 -0.497926 0.142830 5 6 0 0.666049 1.527104 -0.051922 6 6 0 -0.667155 1.526668 0.051939 7 1 0 -0.577910 -1.448339 1.425972 8 1 0 -1.762739 -0.267666 -1.199197 9 1 0 -2.577986 -0.283383 0.415354 10 1 0 1.762926 -0.266663 1.199247 11 1 0 2.578263 -0.281774 -0.415258 12 1 0 1.306080 1.660394 0.813062 13 1 0 1.176028 1.589632 -1.004280 14 1 0 -1.177173 1.588903 1.004297 15 1 0 -1.307260 1.659598 -0.813050 16 1 0 0.578903 -1.447830 -1.426068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342169 0.000000 3 C 2.396730 1.460575 0.000000 4 C 3.368155 2.396716 1.342167 0.000000 5 C 3.099470 2.987499 2.681682 2.272255 0.000000 6 C 2.272080 2.681690 2.987561 3.099671 1.337243 7 H 2.138273 1.087807 2.194839 2.764020 3.547516 8 H 1.084750 2.137185 2.663066 3.700563 3.230549 9 H 1.080874 2.135034 3.405153 4.270302 3.744325 10 H 3.700501 2.663027 2.137184 1.084748 2.446665 11 H 4.270315 3.405145 2.135037 1.080872 2.657183 12 H 3.805247 3.420442 3.116333 2.290422 1.084252 13 H 3.639865 3.545923 2.847096 2.434325 1.082115 14 H 2.434224 2.847198 3.546049 3.640079 2.125296 15 H 2.290358 3.116403 3.420545 3.805474 2.119155 16 H 2.764057 2.194846 1.087807 2.138277 3.278125 6 7 8 9 10 6 C 0.000000 7 H 3.278200 0.000000 8 H 2.446483 3.112767 0.000000 9 H 2.656997 2.525624 1.808770 0.000000 10 H 3.230734 2.631972 4.264136 4.411155 0.000000 11 H 3.744525 3.835679 4.411242 5.222722 1.808765 12 H 2.119161 3.686366 4.145389 4.361469 2.017771 13 H 2.125296 4.267515 3.481939 4.429014 2.940376 14 H 1.082117 3.124382 2.940259 2.411345 3.482142 15 H 1.084256 3.899287 2.017650 2.626575 4.145584 16 H 3.547506 3.077719 2.632023 3.835716 3.112771 11 12 13 14 15 11 H 0.000000 12 H 2.626640 0.000000 13 H 2.411508 1.823362 0.000000 14 H 4.429207 2.491631 3.093855 0.000000 15 H 4.361703 3.077952 2.491623 1.823368 0.000000 16 H 2.525641 3.899172 3.124201 4.267578 3.686395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1168177 3.9214933 2.2767105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1252115196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.001039 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111065984300 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.03D-04 Max=2.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.72D-05 Max=3.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.42D-06 Max=6.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.36D-06 Max=1.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.13D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=5.92D-08 Max=3.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=4.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012566265 -0.023800618 -0.000934682 2 6 -0.002801028 -0.001408708 -0.000445789 3 6 0.002802150 -0.001407391 0.000448175 4 6 0.012576625 -0.023780667 0.000930980 5 6 -0.002125923 0.028333661 -0.001510552 6 6 0.002111883 0.028344522 0.001511585 7 1 -0.000206895 -0.001216444 -0.000362486 8 1 -0.000226729 0.000123027 0.000389424 9 1 -0.001212903 -0.002477992 -0.000234088 10 1 0.000227057 0.000123199 -0.000389447 11 1 0.001214189 -0.002476915 0.000233577 12 1 0.000398265 -0.000184003 -0.000275156 13 1 0.000070830 0.000614653 -0.000043338 14 1 -0.000070793 0.000614072 0.000043531 15 1 -0.000398250 -0.000183548 0.000275535 16 1 0.000207788 -0.001216849 0.000362731 ------------------------------------------------------------------- Cartesian Forces: Max 0.028344522 RMS 0.008049341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001991 at pt 34 Maximum DWI gradient std dev = 0.002921719 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24792 NET REACTION COORDINATE UP TO THIS POINT = 1.73530 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686020 -0.514460 -0.143396 2 6 0 -0.621600 -1.134822 0.385073 3 6 0 0.622387 -1.134399 -0.385134 4 6 0 1.686420 -0.513456 0.143432 5 6 0 0.664765 1.545661 -0.052887 6 6 0 -0.665881 1.545231 0.052905 7 1 0 -0.579360 -1.457553 1.423242 8 1 0 -1.765192 -0.267293 -1.196427 9 1 0 -2.587724 -0.303948 0.413522 10 1 0 1.765382 -0.266289 1.196478 11 1 0 2.588012 -0.302330 -0.413430 12 1 0 1.309337 1.660371 0.811073 13 1 0 1.176550 1.595487 -1.004779 14 1 0 -1.177695 1.594754 1.004798 15 1 0 -1.310517 1.659578 -0.811059 16 1 0 0.580360 -1.457047 -1.423336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340567 0.000000 3 C 2.402396 1.463120 0.000000 4 C 3.384615 2.402382 1.340566 0.000000 5 C 3.127056 3.005251 2.700908 2.307007 0.000000 6 C 2.306847 2.700923 3.005316 3.127252 1.334845 7 H 2.137399 1.087995 2.195187 2.768210 3.570168 8 H 1.084544 2.135779 2.666571 3.710720 3.240244 9 H 1.080529 2.134668 3.410618 4.287791 3.770581 10 H 3.710664 2.666535 2.135777 1.084542 2.460779 11 H 4.287805 3.410610 2.134671 1.080527 2.691457 12 H 3.822703 3.423901 3.116657 2.305094 1.084001 13 H 3.658983 3.552410 2.853652 2.454790 1.081898 14 H 2.454695 2.853750 3.552532 3.659188 2.125034 15 H 2.305041 3.116731 3.424009 3.822925 2.118854 16 H 2.768248 2.195194 1.087994 2.137403 3.301743 6 7 8 9 10 6 C 0.000000 7 H 3.301821 0.000000 8 H 2.460601 3.112167 0.000000 9 H 2.691280 2.526631 1.808270 0.000000 10 H 3.240432 2.639762 4.265084 4.423118 0.000000 11 H 3.770778 3.839290 4.423200 5.241384 1.808265 12 H 2.118858 3.696400 4.147128 4.382201 2.017061 13 H 2.125034 4.277798 3.487194 4.448504 2.942527 14 H 1.081900 3.138420 2.942408 2.437798 3.487395 15 H 1.084004 3.904253 2.016946 2.643159 4.147327 16 H 3.570164 3.073752 2.639813 3.839328 3.112170 11 12 13 14 15 11 H 0.000000 12 H 2.643220 0.000000 13 H 2.437956 1.821856 0.000000 14 H 4.448691 2.495429 3.095298 0.000000 15 H 4.382434 3.081387 2.495423 1.821861 0.000000 16 H 2.526648 3.904137 3.138247 4.277859 3.696437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0546966 3.8979479 2.2490117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8117513026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000961 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.107067472018 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.84D-04 Max=2.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.49D-06 Max=6.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.19D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=5.00D-08 Max=3.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=3.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011629095 -0.021972702 -0.000918748 2 6 -0.002311425 -0.001689441 -0.000740065 3 6 0.002312615 -0.001688270 0.000742335 4 6 0.011639003 -0.021954864 0.000915280 5 6 -0.001422033 0.026356000 -0.001318512 6 6 0.001408773 0.026364949 0.001319590 7 1 -0.000152591 -0.001059123 -0.000333253 8 1 -0.000376054 -0.000048309 0.000360242 9 1 -0.001198634 -0.002611332 -0.000223983 10 1 0.000376407 -0.000047951 -0.000360275 11 1 0.001199982 -0.002610183 0.000223462 12 1 0.000346985 0.000171090 -0.000282601 13 1 0.000035211 0.000839264 -0.000051006 14 1 -0.000035393 0.000838871 0.000051145 15 1 -0.000347109 0.000171492 0.000282898 16 1 0.000153358 -0.001059491 0.000333492 ------------------------------------------------------------------- Cartesian Forces: Max 0.026364949 RMS 0.007463068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001114 at pt 34 Maximum DWI gradient std dev = 0.002303287 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 1.98324 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694115 -0.529816 -0.144033 2 6 0 -0.623159 -1.136114 0.384449 3 6 0 0.623947 -1.135689 -0.384508 4 6 0 1.694522 -0.528800 0.144066 5 6 0 0.663830 1.564128 -0.053787 6 6 0 -0.664954 1.563704 0.053805 7 1 0 -0.580495 -1.466105 1.420562 8 1 0 -1.768946 -0.268203 -1.193665 9 1 0 -2.597920 -0.326791 0.411698 10 1 0 1.769139 -0.267195 1.193715 11 1 0 2.598220 -0.325163 -0.411611 12 1 0 1.312353 1.662992 0.808850 13 1 0 1.176815 1.603388 -1.005318 14 1 0 -1.177963 1.602652 1.005338 15 1 0 -1.313535 1.662201 -0.808833 16 1 0 0.581501 -1.465602 -1.420654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339342 0.000000 3 C 2.407971 1.465117 0.000000 4 C 3.400862 2.407957 1.339341 0.000000 5 C 3.154782 3.023193 2.720290 2.341328 0.000000 6 C 2.341183 2.720310 3.023261 3.154972 1.333133 7 H 2.136526 1.088231 2.195025 2.771946 3.592264 8 H 1.084329 2.134606 2.670807 3.721968 3.251947 9 H 1.080240 2.134345 3.415947 4.305519 3.798850 10 H 3.721917 2.670772 2.134604 1.084328 2.476230 11 H 4.305534 3.415938 2.134348 1.080239 2.727513 12 H 3.841255 3.429477 3.119394 2.322055 1.083743 13 H 3.678941 3.560368 2.862448 2.476959 1.081714 14 H 2.476870 2.862542 3.560487 3.679136 2.124954 15 H 2.322012 3.119473 3.429589 3.841472 2.118888 16 H 2.771983 2.195032 1.088230 2.136531 3.324811 6 7 8 9 10 6 C 0.000000 7 H 3.324891 0.000000 8 H 2.476058 3.111522 0.000000 9 H 2.727346 2.527024 1.807712 0.000000 10 H 3.252137 2.647570 4.268212 4.436926 0.000000 11 H 3.799044 3.842243 4.437003 5.260961 1.807707 12 H 2.118890 3.707871 4.151383 4.405361 2.020494 13 H 2.124954 4.288918 3.495116 4.470139 2.947146 14 H 1.081716 3.153831 2.947028 2.468084 3.495315 15 H 1.083746 3.910736 2.020385 2.663725 4.151584 16 H 3.592266 3.069649 2.647620 3.842281 3.111525 11 12 13 14 15 11 H 0.000000 12 H 2.663783 0.000000 13 H 2.468236 1.820200 0.000000 14 H 4.470321 2.498784 3.096403 0.000000 15 H 4.405591 3.084183 2.498781 1.820204 0.000000 16 H 2.527039 3.910618 3.153665 4.288978 3.707916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9925351 3.8744704 2.2212484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4887279854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000888 0.000000 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103347644117 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.69D-04 Max=2.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.68D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.81D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.06D-06 Max=8.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.22D-07 Max=2.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=4.32D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.58D-09 Max=3.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010581183 -0.020120262 -0.000876061 2 6 -0.001939269 -0.001861512 -0.000954881 3 6 0.001940444 -0.001860448 0.000957018 4 6 0.010590622 -0.020104565 0.000872858 5 6 -0.000963246 0.024288490 -0.001140140 6 6 0.000950830 0.024295705 0.001141205 7 1 -0.000109240 -0.000907044 -0.000300412 8 1 -0.000485500 -0.000177069 0.000328550 9 1 -0.001141717 -0.002650487 -0.000205637 10 1 0.000485867 -0.000176573 -0.000328594 11 1 0.001143086 -0.002649322 0.000205114 12 1 0.000301255 0.000429599 -0.000275782 13 1 0.000009308 0.000985573 -0.000055927 14 1 -0.000009648 0.000985334 0.000056034 15 1 -0.000301492 0.000429954 0.000276011 16 1 0.000109880 -0.000907373 0.000300643 ------------------------------------------------------------------- Cartesian Forces: Max 0.024295705 RMS 0.006858068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000572 at pt 34 Maximum DWI gradient std dev = 0.001885732 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 2.23121 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702043 -0.544995 -0.144692 2 6 0 -0.624578 -1.137618 0.383638 3 6 0 0.625367 -1.137193 -0.383696 4 6 0 1.702457 -0.543968 0.144723 5 6 0 0.663132 1.582495 -0.054628 6 6 0 -0.664266 1.582076 0.054647 7 1 0 -0.581364 -1.473988 1.417965 8 1 0 -1.773854 -0.270233 -1.190935 9 1 0 -2.608333 -0.351507 0.409941 10 1 0 1.774051 -0.269220 1.190984 11 1 0 2.608646 -0.349869 -0.409859 12 1 0 1.315158 1.667845 0.806489 13 1 0 1.176874 1.613002 -1.005897 14 1 0 -1.178026 1.612265 1.005918 15 1 0 -1.316343 1.667058 -0.806470 16 1 0 0.582375 -1.473488 -1.418055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338382 0.000000 3 C 2.413433 1.466684 0.000000 4 C 3.416780 2.413419 1.338382 0.000000 5 C 3.182512 3.041264 2.739783 2.375243 0.000000 6 C 2.375111 2.739807 3.041335 3.182696 1.331888 7 H 2.135614 1.088506 2.194450 2.775233 3.613777 8 H 1.084101 2.133652 2.675727 3.734120 3.265379 9 H 1.080008 2.133998 3.421107 4.323227 3.828664 10 H 3.734074 2.675694 2.133651 1.084100 2.492898 11 H 4.323243 3.421099 2.134001 1.080006 2.765003 12 H 3.860688 3.436859 3.124194 2.340950 1.083487 13 H 3.699566 3.569586 2.873128 2.500537 1.081562 14 H 2.500454 2.873220 3.569701 3.699754 2.124972 15 H 2.340917 3.124276 3.436975 3.860901 2.119136 16 H 2.775270 2.194457 1.088505 2.135619 3.347311 6 7 8 9 10 6 C 0.000000 7 H 3.347393 0.000000 8 H 2.492731 3.110855 0.000000 9 H 2.764846 2.526793 1.807142 0.000000 10 H 3.265570 2.655365 4.273308 4.452200 0.000000 11 H 3.828854 3.844574 4.452272 5.280998 1.807139 12 H 2.119137 3.720459 4.157865 4.430442 2.027472 13 H 2.124972 4.300699 3.505369 4.493516 2.953924 14 H 1.081563 3.170291 2.953806 2.501473 3.505566 15 H 1.083489 3.918479 2.027369 2.687657 4.158068 16 H 3.613784 3.065502 2.655414 3.844611 3.110858 11 12 13 14 15 11 H 0.000000 12 H 2.687709 0.000000 13 H 2.501618 1.818481 0.000000 14 H 4.493693 2.501765 3.097249 0.000000 15 H 4.430669 3.086492 2.501764 1.818484 0.000000 16 H 2.526807 3.918359 3.170130 4.300759 3.720510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9306266 3.8513171 2.1936178 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1599005180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000821 0.000000 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.999120517534E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.08D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=1.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.45D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.33D-06 Max=5.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.69D-07 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.88D-07 Max=1.82D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.79D-08 Max=2.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009512172 -0.018321445 -0.000822155 2 6 -0.001646055 -0.001950606 -0.001087697 3 6 0.001647170 -0.001949627 0.001089698 4 6 0.009521125 -0.018307787 0.000819227 5 6 -0.000663556 0.022239475 -0.000982387 6 6 0.000651998 0.022245179 0.000983405 7 1 -0.000075808 -0.000767726 -0.000265921 8 1 -0.000557074 -0.000269955 0.000295910 9 1 -0.001055475 -0.002611245 -0.000183424 10 1 0.000557449 -0.000269370 -0.000295970 11 1 0.001056830 -0.002610114 0.000182912 12 1 0.000260027 0.000604188 -0.000258958 13 1 -0.000008753 0.001066338 -0.000058741 14 1 0.000008307 0.001066215 0.000058824 15 1 -0.000260345 0.000604495 0.000259137 16 1 0.000076332 -0.000768016 0.000266139 ------------------------------------------------------------------- Cartesian Forces: Max 0.022245179 RMS 0.006262411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 34 Maximum DWI gradient std dev = 0.001622714 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 2.47918 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709771 -0.560019 -0.145369 2 6 0 -0.625886 -1.139308 0.382676 3 6 0 0.626676 -1.138882 -0.382731 4 6 0 1.710192 -0.558981 0.145398 5 6 0 0.662599 1.600772 -0.055416 6 6 0 -0.663742 1.600357 0.055435 7 1 0 -0.582009 -1.481224 1.415479 8 1 0 -1.779755 -0.273257 -1.188259 9 1 0 -2.618755 -0.377695 0.408288 10 1 0 1.779955 -0.272238 1.188307 11 1 0 2.619081 -0.376045 -0.408211 12 1 0 1.317770 1.674557 0.804067 13 1 0 1.176768 1.624034 -1.006518 14 1 0 -1.177925 1.623296 1.006540 15 1 0 -1.318958 1.673772 -0.804047 16 1 0 0.583025 -1.480727 -1.415566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337615 0.000000 3 C 2.418762 1.467911 0.000000 4 C 3.432302 2.418748 1.337615 0.000000 5 C 3.210179 3.059438 2.759372 2.408798 0.000000 6 C 2.408677 2.759400 3.059511 3.210358 1.330965 7 H 2.134646 1.088813 2.193554 2.778097 3.634732 8 H 1.083858 2.132907 2.681248 3.747000 3.280306 9 H 1.079829 2.133597 3.426068 4.340709 3.859616 10 H 3.746958 2.681217 2.132905 1.083857 2.510677 11 H 4.340725 3.426060 2.133599 1.079828 2.803586 12 H 3.880820 3.445752 3.130741 2.361468 1.083238 13 H 3.720722 3.579872 2.885380 2.525274 1.081438 14 H 2.525197 2.885470 3.579985 3.720903 2.125037 15 H 2.361444 3.130828 3.445871 3.881029 2.119515 16 H 2.778132 2.193561 1.088812 2.134650 3.369270 6 7 8 9 10 6 C 0.000000 7 H 3.369354 0.000000 8 H 2.510516 3.110181 0.000000 9 H 2.803439 2.525974 1.806596 0.000000 10 H 3.280498 2.663105 4.280140 4.468579 0.000000 11 H 3.859801 3.846329 4.468646 5.301094 1.806593 12 H 2.119516 3.733891 4.166294 4.456973 2.037466 13 H 2.125037 4.313003 3.517637 4.518251 2.962591 14 H 1.081439 3.187537 2.962475 2.537294 3.517832 15 H 1.083239 3.927263 2.037370 2.714359 4.166497 16 H 3.634743 3.061392 2.663153 3.846365 3.110184 11 12 13 14 15 11 H 0.000000 12 H 2.714405 0.000000 13 H 2.537431 1.816770 0.000000 14 H 4.518422 2.504419 3.097899 0.000000 15 H 4.457195 3.088425 2.504420 1.816772 0.000000 16 H 2.525987 3.927142 3.187381 4.313062 3.733948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8691473 3.8286557 2.1662485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8279804017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000762 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.967579787993E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.08D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.29D-05 Max=2.42D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.92D-07 Max=7.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=1.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=3.30D-08 Max=2.49D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.70D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008471469 -0.016616590 -0.000764903 2 6 -0.001405517 -0.001978124 -0.001145622 3 6 0.001406554 -0.001977220 0.001147483 4 6 0.008479909 -0.016604803 0.000762247 5 6 -0.000465425 0.020267233 -0.000846081 6 6 0.000454718 0.020271658 0.000847029 7 1 -0.000050231 -0.000644153 -0.000231350 8 1 -0.000595428 -0.000335333 0.000263148 9 1 -0.000951702 -0.002510686 -0.000160684 10 1 0.000595809 -0.000334703 -0.000263222 11 1 0.000953015 -0.002509624 0.000160192 12 1 0.000222622 0.000711758 -0.000236059 13 1 -0.000020897 0.001096510 -0.000059838 14 1 0.000020387 0.001096466 0.000059907 15 1 -0.000222995 0.000712016 0.000236199 16 1 0.000050651 -0.000644404 0.000231554 ------------------------------------------------------------------- Cartesian Forces: Max 0.020271658 RMS 0.005691282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 14 Maximum DWI gradient std dev = 0.001485504 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 2.72717 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717277 -0.574916 -0.146064 2 6 0 -0.627104 -1.141167 0.381600 3 6 0 0.627895 -1.140740 -0.381654 4 6 0 1.717706 -0.573867 0.146091 5 6 0 0.662182 1.618978 -0.056158 6 6 0 -0.663335 1.618567 0.056179 7 1 0 -0.582462 -1.487850 1.413128 8 1 0 -1.786483 -0.277194 -1.185663 9 1 0 -2.629013 -0.404974 0.406754 10 1 0 1.786688 -0.276168 1.185711 11 1 0 2.629354 -0.403312 -0.406683 12 1 0 1.320197 1.682813 0.801646 13 1 0 1.176529 1.636240 -1.007180 14 1 0 -1.177691 1.635502 1.007202 15 1 0 -1.321389 1.682031 -0.801625 16 1 0 0.583482 -1.487356 -1.413214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336992 0.000000 3 C 2.423941 1.468870 0.000000 4 C 3.447385 2.423928 1.336992 0.000000 5 C 3.237758 3.077709 2.779059 2.442050 0.000000 6 C 2.441939 2.779091 3.077783 3.237933 1.330269 7 H 2.133621 1.089143 2.192417 2.780561 3.655178 8 H 1.083602 2.132352 2.687260 3.760442 3.296545 9 H 1.079699 2.133132 3.430800 4.357802 3.891354 10 H 3.760405 2.687231 2.132350 1.083602 2.529492 11 H 4.357817 3.430792 2.133134 1.079699 2.842937 12 H 3.901505 3.455906 3.138779 2.383353 1.082999 13 H 3.742305 3.591071 2.898949 2.550977 1.081338 14 H 2.550906 2.899037 3.591181 3.742479 2.125122 15 H 2.383337 3.138869 3.456027 3.901710 2.119965 16 H 2.780595 2.192424 1.089142 2.133625 3.390738 6 7 8 9 10 6 C 0.000000 7 H 3.390823 0.000000 8 H 2.529337 3.109514 0.000000 9 H 2.842800 2.524635 1.806095 0.000000 10 H 3.296737 2.670723 4.288469 4.485730 0.000000 11 H 3.891534 3.847556 4.485792 5.320912 1.806092 12 H 2.119964 3.747949 4.176421 4.484535 2.050055 13 H 2.125122 4.325723 3.531647 4.543997 2.972939 14 H 1.081339 3.205371 2.972826 2.574959 3.531840 15 H 1.083000 3.936914 2.049966 2.743292 4.176624 16 H 3.655192 3.057390 2.670769 3.847591 3.109516 11 12 13 14 15 11 H 0.000000 12 H 2.743332 0.000000 13 H 2.575087 1.815120 0.000000 14 H 4.544164 2.506778 3.098401 0.000000 15 H 4.484753 3.090057 2.506779 1.815122 0.000000 16 H 2.524648 3.936791 3.205218 4.325782 3.748011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8082021 3.8065882 2.1392218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4948886517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000708 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.938776667067E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.57D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=4.59D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.32D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.83D-08 Max=2.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.28D-09 Max=1.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007483487 -0.015023401 -0.000707943 2 6 -0.001200774 -0.001961635 -0.001140350 3 6 0.001201730 -0.001960805 0.001142071 4 6 0.007491393 -0.015013293 0.000705549 5 6 -0.000332228 0.018400899 -0.000729195 6 6 0.000322350 0.018404268 0.000730063 7 1 -0.000030330 -0.000536511 -0.000197583 8 1 -0.000606222 -0.000380934 0.000230558 9 1 -0.000839948 -0.002365101 -0.000139502 10 1 0.000606608 -0.000380292 -0.000230643 11 1 0.000841198 -0.002364132 0.000139036 12 1 0.000188832 0.000768758 -0.000210256 13 1 -0.000028704 0.001089965 -0.000059511 14 1 0.000028161 0.001089970 0.000059571 15 1 -0.000189238 0.000768970 0.000210364 16 1 0.000030659 -0.000536726 0.000197772 ------------------------------------------------------------------- Cartesian Forces: Max 0.018404268 RMS 0.005152156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.001447978 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 2.97516 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724545 -0.589715 -0.146777 2 6 0 -0.628239 -1.143181 0.380450 3 6 0 0.629031 -1.142753 -0.380502 4 6 0 1.724982 -0.588657 0.146802 5 6 0 0.661848 1.637140 -0.056863 6 6 0 -0.663012 1.636733 0.056884 7 1 0 -0.582738 -1.493901 1.410941 8 1 0 -1.793878 -0.282008 -1.183179 9 1 0 -2.638969 -0.432992 0.405339 10 1 0 1.794087 -0.280974 1.183225 11 1 0 2.639325 -0.431319 -0.405272 12 1 0 1.322445 1.692363 0.799271 13 1 0 1.176180 1.649429 -1.007880 14 1 0 -1.177350 1.648691 1.007904 15 1 0 -1.323642 1.691583 -0.799248 16 1 0 0.583762 -1.493409 -1.411025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336480 0.000000 3 C 2.428950 1.469618 0.000000 4 C 3.461997 2.428937 1.336480 0.000000 5 C 3.265248 3.096087 2.798862 2.475057 0.000000 6 C 2.474955 2.798897 3.096163 3.265418 1.329734 7 H 2.132549 1.089490 2.191109 2.782640 3.675169 8 H 1.083337 2.131964 2.693634 3.774289 3.313957 9 H 1.079614 2.132610 3.435278 4.374373 3.923579 10 H 3.774255 2.693606 2.131962 1.083337 2.549303 11 H 4.374388 3.435271 2.132612 1.079613 2.882764 12 H 3.922631 3.467115 3.148106 2.406409 1.082775 13 H 3.764236 3.603063 2.913634 2.577500 1.081260 14 H 2.577436 2.913721 3.603172 3.764406 2.125208 15 H 2.406400 3.148199 3.467239 3.922832 2.120442 16 H 2.782672 2.191115 1.089489 2.132553 3.411773 6 7 8 9 10 6 C 0.000000 7 H 3.411859 0.000000 8 H 2.549153 3.108860 0.000000 9 H 2.882636 2.522867 1.805648 0.000000 10 H 3.314148 2.678123 4.298065 4.503355 0.000000 11 H 3.923755 3.848299 4.503412 5.340176 1.805646 12 H 2.120441 3.762465 4.188044 4.512773 2.064927 13 H 2.125208 4.338781 3.547171 4.570452 2.984830 14 H 1.081261 3.223646 2.984719 2.613967 3.547363 15 H 1.082775 3.947301 2.064845 2.773974 4.188247 16 H 3.675186 3.053557 2.678167 3.848332 3.108862 11 12 13 14 15 11 H 0.000000 12 H 2.774008 0.000000 13 H 2.614086 1.813569 0.000000 14 H 4.570614 2.508866 3.098788 0.000000 15 H 4.512985 3.091446 2.508867 1.813570 0.000000 16 H 2.522878 3.947176 3.223495 4.338839 3.762531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7852439 3.7477816 2.1125879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1619730130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000658 0.000000 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.912601425209E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=1.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=4.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.79D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=2.34D-08 Max=2.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.82D-09 Max=2.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006558459 -0.013546579 -0.000652967 2 6 -0.001021173 -0.001915427 -0.001084930 3 6 0.001022056 -0.001914672 0.001086512 4 6 0.006565816 -0.013537955 0.000650821 5 6 -0.000240995 0.016653241 -0.000628859 6 6 0.000231917 0.016655758 0.000629642 7 1 -0.000014278 -0.000443379 -0.000165096 8 1 -0.000595166 -0.000412887 0.000198251 9 1 -0.000727382 -0.002188887 -0.000120855 10 1 0.000595556 -0.000412262 -0.000198344 11 1 0.000728552 -0.002188025 0.000120421 12 1 0.000158691 0.000789112 -0.000183870 13 1 -0.000033348 0.001058105 -0.000058024 14 1 0.000032795 0.001058137 0.000058076 15 1 -0.000159112 0.000789279 0.000183955 16 1 0.000014531 -0.000443561 0.000165268 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655758 RMS 0.004648126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 15 Maximum DWI gradient std dev = 0.001481931 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 3.22315 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731557 -0.604448 -0.147510 2 6 0 -0.629294 -1.145346 0.379266 3 6 0 0.630087 -1.144917 -0.379317 4 6 0 1.732002 -0.603381 0.147532 5 6 0 0.661576 1.655287 -0.057533 6 6 0 -0.662750 1.654881 0.057556 7 1 0 -0.582840 -1.499405 1.408949 8 1 0 -1.801782 -0.287707 -1.180844 9 1 0 -2.648515 -0.461424 0.404030 10 1 0 1.801996 -0.286665 1.180889 11 1 0 2.648885 -0.459740 -0.403970 12 1 0 1.324521 1.703012 0.796969 13 1 0 1.175741 1.663458 -1.008617 14 1 0 -1.176918 1.662720 1.008641 15 1 0 -1.325724 1.702234 -0.796945 16 1 0 0.583867 -1.498915 -1.409030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336057 0.000000 3 C 2.433763 1.470200 0.000000 4 C 3.476104 2.433751 1.336057 0.000000 5 C 3.292657 3.114592 2.818808 2.507876 0.000000 6 C 2.507782 2.818845 3.114668 3.292822 1.329318 7 H 2.131446 1.089845 2.189691 2.784336 3.694756 8 H 1.083067 2.131717 2.700230 3.788385 3.332444 9 H 1.079566 2.132045 3.439480 4.390315 3.956034 10 H 3.788355 2.700204 2.131716 1.083067 2.570102 11 H 4.390329 3.439473 2.132047 1.079566 2.922799 12 H 3.944113 3.479225 3.158573 2.430484 1.082565 13 H 3.786461 3.615764 2.929288 2.604739 1.081199 14 H 2.604681 2.929375 3.615870 3.786626 2.125287 15 H 2.430483 3.158670 3.479350 3.944310 2.120919 16 H 2.784366 2.189697 1.089844 2.131450 3.432429 6 7 8 9 10 6 C 0.000000 7 H 3.432516 0.000000 8 H 2.569956 3.108224 0.000000 9 H 2.922679 2.520769 1.805259 0.000000 10 H 3.332634 2.685180 4.308712 4.521183 0.000000 11 H 3.956205 3.848587 4.521235 5.358667 1.805257 12 H 2.120918 3.777302 4.201009 4.541387 2.081872 13 H 2.125287 4.352118 3.564035 4.597350 2.998185 14 H 1.081200 3.242253 2.998077 2.653891 3.564225 15 H 1.082566 3.958324 2.081795 2.805981 4.201212 16 H 3.694774 3.049952 2.685222 3.848618 3.108226 11 12 13 14 15 11 H 0.000000 12 H 2.806010 0.000000 13 H 2.654001 1.812138 0.000000 14 H 4.597507 2.510702 3.099086 0.000000 15 H 4.541594 3.092630 2.510704 1.812139 0.000000 16 H 2.520780 3.958198 3.242105 4.352175 3.777372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7646528 3.6879263 2.0863778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8301881203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000609 0.000000 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.888923311094E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.45D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.25D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.52D-06 Max=3.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=8.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.26D-09 Max=2.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005699267 -0.012184051 -0.000600737 2 6 -0.000860237 -0.001850678 -0.000992102 3 6 0.000861056 -0.001850001 0.000993548 4 6 0.005706067 -0.012176730 0.000598822 5 6 -0.000177337 0.015028096 -0.000542357 6 6 0.000169027 0.015029940 0.000543055 7 1 -0.000000777 -0.000362666 -0.000134099 8 1 -0.000567551 -0.000435463 0.000166245 9 1 -0.000619022 -0.001994146 -0.000104892 10 1 0.000567945 -0.000434873 -0.000166341 11 1 0.000620100 -0.001993394 0.000104493 12 1 0.000132240 0.000783702 -0.000158458 13 1 -0.000035672 0.001009606 -0.000055613 14 1 0.000035126 0.001009649 0.000055659 15 1 -0.000132664 0.000783829 0.000158523 16 1 0.000000966 -0.000362819 0.000134254 ------------------------------------------------------------------- Cartesian Forces: Max 0.015029940 RMS 0.004179951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.001558107 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 3.47115 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738293 -0.619141 -0.148265 2 6 0 -0.630264 -1.147661 0.378089 3 6 0 0.631058 -1.147232 -0.378138 4 6 0 1.738746 -0.618064 0.148284 5 6 0 0.661351 1.673446 -0.058175 6 6 0 -0.662534 1.673042 0.058198 7 1 0 -0.582760 -1.504370 1.407186 8 1 0 -1.810044 -0.294334 -1.178703 9 1 0 -2.657562 -0.489972 0.402813 10 1 0 1.810264 -0.293284 1.178747 11 1 0 2.657948 -0.488278 -0.402759 12 1 0 1.326433 1.714613 0.794761 13 1 0 1.175226 1.678219 -1.009386 14 1 0 -1.176411 1.677482 1.009410 15 1 0 -1.327642 1.713837 -0.794736 16 1 0 0.583790 -1.503883 -1.407265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335706 0.000000 3 C 2.438350 1.470651 0.000000 4 C 3.489663 2.438338 1.335707 0.000000 5 C 3.319994 3.133248 2.838929 2.540556 0.000000 6 C 2.540470 2.838968 3.133324 3.320156 1.328990 7 H 2.130332 1.090201 2.188215 2.785636 3.713975 8 H 1.082798 2.131584 2.706902 3.802579 3.351945 9 H 1.079549 2.131455 3.443384 4.405532 3.988492 10 H 3.802552 2.706879 2.131583 1.082797 2.591911 11 H 4.405545 3.443377 2.131457 1.079548 2.962800 12 H 3.965886 3.492119 3.170079 2.455467 1.082372 13 H 3.808935 3.629116 2.945805 2.632617 1.081154 14 H 2.632565 2.945892 3.629221 3.809096 2.125352 15 H 2.455472 3.170178 3.492245 3.966080 2.121379 16 H 2.785664 2.188221 1.090200 2.130336 3.452749 6 7 8 9 10 6 C 0.000000 7 H 3.452837 0.000000 8 H 2.591770 3.107610 0.000000 9 H 2.962689 2.518445 1.804925 0.000000 10 H 3.352133 2.691744 4.320209 4.538968 0.000000 11 H 3.988657 3.848446 4.539015 5.376206 1.804924 12 H 2.121378 3.792353 4.215201 4.570124 2.100759 13 H 2.125353 4.365686 3.582104 4.624459 3.012976 14 H 1.081154 3.261109 3.012871 2.694369 3.582293 15 H 1.082372 3.969908 2.100688 2.838941 4.215403 16 H 3.713995 3.046634 2.691782 3.848475 3.107611 11 12 13 14 15 11 H 0.000000 12 H 2.838963 0.000000 13 H 2.694470 1.810838 0.000000 14 H 4.624613 2.512306 3.099312 0.000000 15 H 4.570326 3.093641 2.512308 1.810839 0.000000 16 H 2.518455 3.969780 3.260963 4.365743 3.792425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7449032 3.6285950 2.0606122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5002385655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000561 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.867597785569E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.20D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.00D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=3.69D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.88D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.09D-07 Max=8.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004905899 -0.010930545 -0.000551732 2 6 -0.000714031 -0.001775744 -0.000873584 3 6 0.000714796 -0.001775147 0.000874894 4 6 0.004912146 -0.010924359 0.000550034 5 6 -0.000132163 0.013524555 -0.000467500 6 6 0.000124585 0.013525875 0.000468117 7 1 0.000010962 -0.000292245 -0.000104698 8 1 -0.000528022 -0.000451364 0.000134714 9 1 -0.000518137 -0.001790669 -0.000091258 10 1 0.000528416 -0.000450820 -0.000134810 11 1 0.000519116 -0.001790024 0.000090894 12 1 0.000109415 0.000760621 -0.000134943 13 1 -0.000036284 0.000950741 -0.000052507 14 1 0.000035756 0.000950784 0.000052549 15 1 -0.000109832 0.000760713 0.000134993 16 1 -0.000010824 -0.000292374 0.000104838 ------------------------------------------------------------------- Cartesian Forces: Max 0.013525875 RMS 0.003747230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 67 Maximum DWI gradient std dev = 0.001652053 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 3.71915 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744727 -0.633815 -0.149044 2 6 0 -0.631143 -1.150136 0.376959 3 6 0 0.631938 -1.149706 -0.377006 4 6 0 1.745188 -0.632731 0.149061 5 6 0 0.661160 1.691645 -0.058790 6 6 0 -0.662354 1.691243 0.058814 7 1 0 -0.582482 -1.508790 1.405698 8 1 0 -1.818518 -0.301959 -1.176810 9 1 0 -2.666041 -0.518360 0.401673 10 1 0 1.818745 -0.300899 1.176852 11 1 0 2.666443 -0.516654 -0.401624 12 1 0 1.328192 1.727055 0.792656 13 1 0 1.174649 1.693634 -1.010182 14 1 0 -1.175842 1.692898 1.010207 15 1 0 -1.329408 1.726280 -0.792630 16 1 0 0.583513 -1.508304 -1.405774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 2.442671 1.470998 0.000000 4 C 3.502624 2.442661 1.335416 0.000000 5 C 3.347268 3.152085 2.859264 2.573139 0.000000 6 C 2.573059 2.859305 3.152161 3.347426 1.328729 7 H 2.129228 1.090552 2.186730 2.786514 3.732848 8 H 1.082533 2.131540 2.713502 3.816719 3.372421 9 H 1.079555 2.130860 3.446970 4.419937 4.020748 10 H 3.816695 2.713481 2.131539 1.082533 2.614775 11 H 4.419948 3.446964 2.130862 1.079555 3.002546 12 H 3.987899 3.505713 3.182551 2.481269 1.082195 13 H 3.831623 3.643085 2.963111 2.661078 1.081120 14 H 2.661031 2.963198 3.643188 3.831781 2.125402 15 H 2.481279 3.182653 3.505840 3.988090 2.121811 16 H 2.786540 2.186735 1.090552 2.129232 3.472761 6 7 8 9 10 6 C 0.000000 7 H 3.472850 0.000000 8 H 2.614639 3.107020 0.000000 9 H 3.002443 2.515997 1.804642 0.000000 10 H 3.372609 2.697639 4.332367 4.556479 0.000000 11 H 4.020908 3.847890 4.556521 5.392651 1.804641 12 H 2.121810 3.807517 4.230541 4.598767 2.121521 13 H 2.125403 4.379441 3.601277 4.651575 3.029215 14 H 1.081121 3.280136 3.029114 2.735081 3.601465 15 H 1.082195 3.981987 2.121456 2.872518 4.230743 16 H 3.732868 3.043668 2.697674 3.847916 3.107021 11 12 13 14 15 11 H 0.000000 12 H 2.872535 0.000000 13 H 2.735173 1.809674 0.000000 14 H 4.651725 2.513699 3.099481 0.000000 15 H 4.598964 3.094506 2.513701 1.809674 0.000000 16 H 2.516006 3.981858 3.279991 4.379497 3.807591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7260703 3.5697536 2.0353068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1726856650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000512 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.848471467072E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=3.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.49D-07 Max=5.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=7.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.65D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004177643 -0.009779761 -0.000506186 2 6 -0.000580501 -0.001696291 -0.000739780 3 6 0.000581223 -0.001695770 0.000740955 4 6 0.004183347 -0.009774567 0.000504690 5 6 -0.000099657 0.012139170 -0.000402615 6 6 0.000092771 0.012140078 0.000403154 7 1 0.000021305 -0.000230348 -0.000077057 8 1 -0.000480560 -0.000462044 0.000104005 9 1 -0.000426702 -0.001586206 -0.000079390 10 1 0.000480955 -0.000461556 -0.000104101 11 1 0.000427577 -0.001585663 0.000079063 12 1 0.000090012 0.000725728 -0.000113795 13 1 -0.000035641 0.000885930 -0.000048916 14 1 0.000035140 0.000885966 0.000048954 15 1 -0.000090416 0.000725791 0.000113836 16 1 -0.000021211 -0.000230458 0.000077182 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140078 RMS 0.003349030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 67 Maximum DWI gradient std dev = 0.001744401 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 3.96715 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750827 -0.648490 -0.149850 2 6 0 -0.631919 -1.152780 0.375913 3 6 0 0.632715 -1.152349 -0.375958 4 6 0 1.751297 -0.647398 0.149865 5 6 0 0.660997 1.709909 -0.059382 6 6 0 -0.662201 1.709508 0.059407 7 1 0 -0.581982 -1.512636 1.404531 8 1 0 -1.827061 -0.310666 -1.175223 9 1 0 -2.673900 -0.546326 0.400595 10 1 0 1.827296 -0.309598 1.175263 11 1 0 2.674317 -0.544611 -0.400552 12 1 0 1.329808 1.740251 0.790659 13 1 0 1.174020 1.709640 -1.011001 14 1 0 -1.175222 1.708904 1.011027 15 1 0 -1.331032 1.739476 -0.790632 16 1 0 0.583015 -1.512152 -1.404605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335175 0.000000 3 C 2.446686 1.471261 0.000000 4 C 3.514926 2.446676 1.335175 0.000000 5 C 3.374481 3.171135 2.879851 2.605655 0.000000 6 C 2.605581 2.879893 3.171210 3.374635 1.328519 7 H 2.128156 1.090892 2.185277 2.786936 3.751377 8 H 1.082278 2.131559 2.719881 3.830652 3.393856 9 H 1.079579 2.130277 3.450217 4.433446 4.052618 10 H 3.830631 2.719863 2.131558 1.082278 2.638751 11 H 4.433457 3.450212 2.130279 1.079579 3.041827 12 H 4.010106 3.519945 3.195945 2.507815 1.082034 13 H 3.854489 3.657648 2.981153 2.690073 1.081097 14 H 2.690031 2.981239 3.657750 3.854644 2.125436 15 H 2.507830 3.196049 3.520072 4.010294 2.122211 16 H 2.786959 2.185282 1.090891 2.128160 3.492475 6 7 8 9 10 6 C 0.000000 7 H 3.492564 0.000000 8 H 2.638620 3.106459 0.000000 9 H 3.041731 2.513516 1.804404 0.000000 10 H 3.394042 2.702680 4.345010 4.573501 0.000000 11 H 4.052773 3.846931 4.573538 5.407889 1.804403 12 H 2.122210 3.822702 4.246972 4.627122 2.144130 13 H 2.125436 4.393336 3.621476 4.678511 3.046940 14 H 1.081098 3.299258 3.046842 2.775738 3.621663 15 H 1.082034 3.994503 2.144071 2.906408 4.247173 16 H 3.751398 3.041129 2.702712 3.846955 3.106460 11 12 13 14 15 11 H 0.000000 12 H 2.906421 0.000000 13 H 2.775822 1.808642 0.000000 14 H 4.678658 2.514900 3.099603 0.000000 15 H 4.627314 3.095246 2.514902 1.808642 0.000000 16 H 2.513524 3.994372 3.299115 4.393391 3.822777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7082330 3.5113698 2.0104761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8480247168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000461 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831385682079E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.12D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.21D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.13D-07 Max=5.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.57D-08 Max=7.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.55D-08 Max=7.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=1.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003514236 -0.008725420 -0.000464070 2 6 -0.000458922 -0.001615625 -0.000599786 3 6 0.000459611 -0.001615183 0.000600830 4 6 0.003519413 -0.008721087 0.000462762 5 6 -0.000076022 0.010867108 -0.000346417 6 6 0.000069790 0.010867714 0.000346885 7 1 0.000030325 -0.000175731 -0.000051468 8 1 -0.000428538 -0.000468117 0.000074658 9 1 -0.000345771 -0.001386836 -0.000068753 10 1 0.000428927 -0.000467683 -0.000074750 11 1 0.000346544 -0.001386384 0.000068464 12 1 0.000073727 0.000683228 -0.000095180 13 1 -0.000034105 0.000818273 -0.000045025 14 1 0.000033635 0.000818298 0.000045060 15 1 -0.000074113 0.000683268 0.000095212 16 1 -0.000030265 -0.000175824 0.000051580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867714 RMS 0.002984188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000318 at pt 67 Maximum DWI gradient std dev = 0.001821261 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 4.21514 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756561 -0.663176 -0.150688 2 6 0 -0.632580 -1.155608 0.374989 3 6 0 0.633378 -1.155177 -0.375032 4 6 0 1.757040 -0.662077 0.150701 5 6 0 0.660855 1.728257 -0.059953 6 6 0 -0.662070 1.727858 0.059979 7 1 0 -0.581237 -1.515868 1.403738 8 1 0 -1.835539 -0.320546 -1.174001 9 1 0 -2.681094 -0.573628 0.399574 10 1 0 1.835782 -0.319470 1.174040 11 1 0 2.681527 -0.571904 -0.399536 12 1 0 1.331294 1.754127 0.788768 13 1 0 1.173349 1.726184 -1.011839 14 1 0 -1.174561 1.725448 1.011865 15 1 0 -1.332526 1.753353 -0.788741 16 1 0 0.582270 -1.515386 -1.403810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334975 0.000000 3 C 2.450348 1.471456 0.000000 4 C 3.526504 2.450340 1.334976 0.000000 5 C 3.401630 3.190428 2.900728 2.638123 0.000000 6 C 2.638054 2.900772 3.190503 3.401781 1.328351 7 H 2.127137 1.091214 2.183898 2.786862 3.769553 8 H 1.082037 2.131621 2.725896 3.844230 3.416238 9 H 1.079614 2.129722 3.453106 4.445987 4.083928 10 H 3.844212 2.725880 2.131621 1.082036 2.663902 11 H 4.445996 3.453101 2.129723 1.079614 3.080450 12 H 4.032466 3.534766 3.210228 2.535040 1.081890 13 H 3.877498 3.672792 2.999889 2.719556 1.081083 14 H 2.719518 2.999974 3.672891 3.877650 2.125454 15 H 2.535060 3.210334 3.534894 4.032650 2.122576 16 H 2.786882 2.183902 1.091213 2.127140 3.511887 6 7 8 9 10 6 C 0.000000 7 H 3.511976 0.000000 8 H 2.663774 3.105931 0.000000 9 H 3.080361 2.511088 1.804204 0.000000 10 H 3.416423 2.706678 4.357969 4.589833 0.000000 11 H 4.084079 3.845580 4.589865 5.421834 1.804203 12 H 2.122575 3.837815 4.264454 4.655016 2.168581 13 H 2.125455 4.407321 3.642638 4.705099 3.066200 14 H 1.081083 3.318392 3.066104 2.816078 3.642823 15 H 1.081890 4.007393 2.168526 2.940335 4.264654 16 H 3.769574 3.039091 2.706706 3.845601 3.105932 11 12 13 14 15 11 H 0.000000 12 H 2.940343 0.000000 13 H 2.816154 1.807737 0.000000 14 H 4.705241 2.515930 3.099687 0.000000 15 H 4.655203 3.095880 2.515933 1.807737 0.000000 16 H 2.511095 4.007262 3.318251 4.407374 3.837891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6914710 3.4534236 1.9861349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5267340966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000407 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816179219000E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.29D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=4.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.01D-08 Max=7.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.46D-08 Max=1.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002916184 -0.007761743 -0.000425127 2 6 -0.000349457 -0.001535108 -0.000461457 3 6 0.000350122 -0.001534739 0.000462372 4 6 0.002920854 -0.007758153 0.000423993 5 6 -0.000058710 0.009702832 -0.000297879 6 6 0.000053088 0.009703212 0.000298282 7 1 0.000037909 -0.000127687 -0.000028383 8 1 -0.000374796 -0.000469658 0.000047367 9 1 -0.000275743 -0.001197293 -0.000058956 10 1 0.000375177 -0.000469281 -0.000047455 11 1 0.000276416 -0.001196921 0.000058705 12 1 0.000060201 0.000636166 -0.000079070 13 1 -0.000031967 0.000749968 -0.000040999 14 1 0.000031531 0.000749983 0.000041029 15 1 -0.000060565 0.000636190 0.000079095 16 1 -0.000037877 -0.000127769 0.000028481 ------------------------------------------------------------------- Cartesian Forces: Max 0.009703212 RMS 0.002651426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000316 at pt 67 Maximum DWI gradient std dev = 0.001873338 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 4.46314 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761897 -0.677876 -0.151558 2 6 0 -0.633115 -1.158637 0.374220 3 6 0 0.633914 -1.158205 -0.374261 4 6 0 1.762384 -0.676771 0.151569 5 6 0 0.660731 1.746704 -0.060505 6 6 0 -0.661956 1.746305 0.060531 7 1 0 -0.580226 -1.518438 1.403366 8 1 0 -1.843823 -0.331682 -1.173202 9 1 0 -2.687598 -0.600045 0.398603 10 1 0 1.844074 -0.330598 1.173239 11 1 0 2.688045 -0.598313 -0.398572 12 1 0 1.332662 1.768618 0.786983 13 1 0 1.172646 1.743216 -1.012690 14 1 0 -1.173868 1.742481 1.012717 15 1 0 -1.333902 1.767844 -0.786955 16 1 0 0.581260 -1.517958 -1.403436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334811 0.000000 3 C 2.453614 1.471594 0.000000 4 C 3.537293 2.453607 1.334811 0.000000 5 C 3.428703 3.209989 2.921927 2.670552 0.000000 6 C 2.670488 2.921972 3.210063 3.428850 1.328214 7 H 2.126189 1.091512 2.182628 2.786256 3.787354 8 H 1.081812 2.131708 2.731415 3.857309 3.439560 9 H 1.079657 2.129206 3.455619 4.457494 4.114526 10 H 3.857294 2.731401 2.131707 1.081812 2.690280 11 H 4.457502 3.455615 2.129207 1.079656 3.118236 12 H 4.054934 3.550137 3.225372 2.562877 1.081761 13 H 3.900612 3.688501 3.019282 2.749478 1.081075 14 H 2.749444 3.019366 3.688598 3.900760 2.125459 15 H 2.562900 3.225480 3.550265 4.055115 2.122907 16 H 2.786273 2.182631 1.091511 2.126192 3.530977 6 7 8 9 10 6 C 0.000000 7 H 3.531067 0.000000 8 H 2.690156 3.105442 0.000000 9 H 3.118153 2.508787 1.804036 0.000000 10 H 3.439743 2.709456 4.371083 4.605292 0.000000 11 H 4.114671 3.843853 4.605320 5.434430 1.804036 12 H 2.122906 3.852766 4.282948 4.682296 2.194867 13 H 2.125459 4.421343 3.664703 4.731184 3.087038 14 H 1.081076 3.337456 3.086945 2.855861 3.664887 15 H 1.081761 4.020596 2.194816 2.974045 4.283147 16 H 3.787374 3.037629 2.709481 3.843871 3.105443 11 12 13 14 15 11 H 0.000000 12 H 2.974049 0.000000 13 H 2.855930 1.806951 0.000000 14 H 4.731323 2.516810 3.099741 0.000000 15 H 4.682478 3.096424 2.516812 1.806951 0.000000 16 H 2.508793 4.020463 3.337316 4.421395 3.852842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6758576 3.3959156 1.9622983 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2092978738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000350 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802690751887E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.25D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.50D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.51D-08 Max=6.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002384527 -0.006883550 -0.000388892 2 6 -0.000252863 -0.001454655 -0.000331455 3 6 0.000253509 -0.001454352 0.000332246 4 6 0.002388719 -0.006880602 0.000387921 5 6 -0.000045967 0.008640460 -0.000256125 6 6 0.000040914 0.008640674 0.000256470 7 1 0.000043868 -0.000085945 -0.000008352 8 1 -0.000321723 -0.000466485 0.000022926 9 1 -0.000216530 -0.001021250 -0.000049820 10 1 0.000322093 -0.000466163 -0.000023007 11 1 0.000217107 -0.001020947 0.000049604 12 1 0.000049062 0.000586794 -0.000065328 13 1 -0.000029469 0.000682614 -0.000036978 14 1 0.000029068 0.000682620 0.000037004 15 1 -0.000049401 0.000586803 0.000065349 16 1 -0.000043859 -0.000086016 0.000008437 ------------------------------------------------------------------- Cartesian Forces: Max 0.008640674 RMS 0.002349370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 45 Maximum DWI gradient std dev = 0.001897631 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 4.71113 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766805 -0.692590 -0.152464 2 6 0 -0.633514 -1.161878 0.373631 3 6 0 0.634314 -1.161445 -0.373671 4 6 0 1.767302 -0.691479 0.152473 5 6 0 0.660620 1.765256 -0.061041 6 6 0 -0.661857 1.764857 0.061068 7 1 0 -0.578935 -1.520305 1.403455 8 1 0 -1.851797 -0.344137 -1.172873 9 1 0 -2.693399 -0.625385 0.397684 10 1 0 1.852058 -0.343045 1.172907 11 1 0 2.693860 -0.623645 -0.397657 12 1 0 1.333923 1.783663 0.785298 13 1 0 1.171917 1.760686 -1.013550 14 1 0 -1.173150 1.759951 1.013578 15 1 0 -1.335171 1.782889 -0.785269 16 1 0 0.579969 -1.519827 -1.403523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334675 0.000000 3 C 2.456447 1.471682 0.000000 4 C 3.547239 2.456441 1.334675 0.000000 5 C 3.455685 3.229835 2.943469 2.702939 0.000000 6 C 2.702879 2.943514 3.229907 3.455829 1.328102 7 H 2.125331 1.091781 2.181498 2.785092 3.804754 8 H 1.081608 2.131804 2.736323 3.869763 3.463806 9 H 1.079701 2.128739 3.457748 4.467925 4.144278 10 H 3.869750 2.736311 2.131803 1.081608 2.717919 11 H 4.467931 3.457745 2.128740 1.079701 3.155031 12 H 4.077468 3.566018 3.241346 2.591257 1.081649 13 H 3.923790 3.704758 3.039295 2.779785 1.081073 14 H 2.779755 3.039378 3.704854 3.923935 2.125452 15 H 2.591283 3.241454 3.566145 4.077646 2.123206 16 H 2.785107 2.181501 1.091781 2.125334 3.549723 6 7 8 9 10 6 C 0.000000 7 H 3.549813 0.000000 8 H 2.717798 3.104998 0.000000 9 H 3.154954 2.506674 1.803896 0.000000 10 H 3.463987 2.710871 4.384202 4.619726 0.000000 11 H 4.144419 3.841770 4.619749 5.445653 1.803896 12 H 2.123205 3.867473 4.302415 4.708830 2.222969 13 H 2.125452 4.435347 3.687616 4.756636 3.109481 14 H 1.081074 3.356363 3.109391 2.894877 3.687799 15 H 1.081649 4.034043 2.222922 3.007316 4.302614 16 H 3.804774 3.036805 2.710891 3.841785 3.104999 11 12 13 14 15 11 H 0.000000 12 H 3.007315 0.000000 13 H 2.894939 1.806274 0.000000 14 H 4.756772 2.517556 3.099772 0.000000 15 H 4.709007 3.096893 2.517558 1.806274 0.000000 16 H 2.506680 4.033910 3.356225 4.435397 3.867549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6614500 3.3388736 1.9389804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8962010591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000291 0.000000 Rot= 1.000000 0.000000 -0.000068 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) = 0.790761273715E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.22D-06 Max=2.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.23D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.12D-08 Max=6.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.36D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001920290 -0.006086216 -0.000354824 2 6 -0.000170114 -0.001373291 -0.000215212 3 6 0.000170742 -0.001373052 0.000215885 4 6 0.001924030 -0.006083812 0.000354001 5 6 -0.000036545 0.007674013 -0.000220380 6 6 0.000032019 0.007674110 0.000220673 7 1 0.000048017 -0.000050488 0.000008071 8 1 -0.000271298 -0.000458355 0.000002124 9 1 -0.000167639 -0.000861454 -0.000041346 10 1 0.000271652 -0.000458081 -0.000002200 11 1 0.000168130 -0.000861213 0.000041166 12 1 0.000039950 0.000536813 -0.000053760 13 1 -0.000026805 0.000617383 -0.000033077 14 1 0.000026440 0.000617381 0.000033099 15 1 -0.000040264 0.000536813 0.000053778 16 1 -0.000048024 -0.000050553 -0.000007998 ------------------------------------------------------------------- Cartesian Forces: Max 0.007674110 RMS 0.002076514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 45 Maximum DWI gradient std dev = 0.001898919 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 4.95911 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771270 -0.707310 -0.153404 2 6 0 -0.633769 -1.165340 0.373242 3 6 0 0.634571 -1.164906 -0.373281 4 6 0 1.771776 -0.706193 0.153411 5 6 0 0.660520 1.783909 -0.061562 6 6 0 -0.661768 1.783510 0.061590 7 1 0 -0.577361 -1.521441 1.404026 8 1 0 -1.859367 -0.357940 -1.173044 9 1 0 -2.698506 -0.649501 0.396816 10 1 0 1.859639 -0.356839 1.173076 11 1 0 2.698981 -0.647754 -0.396794 12 1 0 1.335088 1.799199 0.783707 13 1 0 1.171171 1.778541 -1.014417 14 1 0 -1.172414 1.777806 1.014445 15 1 0 -1.336346 1.798425 -0.783678 16 1 0 0.578395 -1.520964 -1.404092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334563 0.000000 3 C 2.458824 1.471728 0.000000 4 C 3.556307 2.458819 1.334563 0.000000 5 C 3.482558 3.249970 2.965359 2.735271 0.000000 6 C 2.735215 2.965405 3.250041 3.482698 1.328010 7 H 2.124575 1.092019 2.180531 2.783363 3.821731 8 H 1.081427 2.131897 2.740537 3.881490 3.488945 9 H 1.079745 2.128329 3.459494 4.477263 4.173087 10 H 3.881479 2.740527 2.131897 1.081427 2.746820 11 H 4.477269 3.459491 2.128330 1.079745 3.190719 12 H 4.100028 3.582369 3.258108 2.620106 1.081552 13 H 3.946994 3.721537 3.059882 2.810418 1.081076 14 H 2.810391 3.059965 3.721630 3.947136 2.125436 15 H 2.620136 3.258217 3.582496 4.100204 2.123473 16 H 2.783376 2.180534 1.092018 2.124577 3.568097 6 7 8 9 10 6 C 0.000000 7 H 3.568187 0.000000 8 H 2.746701 3.104604 0.000000 9 H 3.190647 2.504797 1.803780 0.000000 10 H 3.489124 2.710830 4.397190 4.633025 0.000000 11 H 4.173224 3.839362 4.633044 5.455519 1.803779 12 H 2.123472 3.881869 4.322807 4.734523 2.252834 13 H 2.125436 4.449282 3.711317 4.781357 3.133523 14 H 1.081076 3.375039 3.133435 2.932958 3.711498 15 H 1.081552 4.047668 2.252791 3.039966 4.323005 16 H 3.821750 3.036659 2.710847 3.839374 3.104604 11 12 13 14 15 11 H 0.000000 12 H 3.039962 0.000000 13 H 2.933014 1.805698 0.000000 14 H 4.781489 2.518187 3.099786 0.000000 15 H 4.734695 3.097298 2.518189 1.805698 0.000000 16 H 2.504802 4.047534 3.374902 4.449330 3.881945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6482776 3.2823549 1.9161909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5878976724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000231 0.000000 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.780236695450E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.37D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.20D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.04D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.85D-08 Max=6.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.34D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001523695 -0.005365488 -0.000322404 2 6 -0.000102048 -0.001289721 -0.000116797 3 6 0.000102658 -0.001289537 0.000117358 4 6 0.001527018 -0.005363545 0.000321716 5 6 -0.000029537 0.006797558 -0.000189941 6 6 0.000025497 0.006797577 0.000190188 7 1 0.000050234 -0.000021379 0.000020448 8 1 -0.000225086 -0.000445122 -0.000014378 9 1 -0.000128248 -0.000719764 -0.000033660 10 1 0.000225422 -0.000444893 0.000014310 11 1 0.000128660 -0.000719570 0.000033512 12 1 0.000032536 0.000487533 -0.000044147 13 1 -0.000024129 0.000555135 -0.000029387 14 1 0.000023797 0.000555126 0.000029406 15 1 -0.000032824 0.000487529 0.000044161 16 1 -0.000050255 -0.000021439 -0.000020384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006797577 RMS 0.001831186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000284 at pt 45 Maximum DWI gradient std dev = 0.001891647 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 5.20710 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775290 -0.722022 -0.154376 2 6 0 -0.633882 -1.169022 0.373059 3 6 0 0.634686 -1.168588 -0.373096 4 6 0 1.775804 -0.720900 0.154381 5 6 0 0.660429 1.802652 -0.062071 6 6 0 -0.661687 1.802253 0.062100 7 1 0 -0.575514 -1.521842 1.405076 8 1 0 -1.866467 -0.373072 -1.173722 9 1 0 -2.702950 -0.672308 0.396000 10 1 0 1.866750 -0.371964 1.173753 11 1 0 2.703438 -0.670554 -0.395983 12 1 0 1.336169 1.815165 0.782202 13 1 0 1.170411 1.796725 -1.015288 14 1 0 -1.171665 1.795989 1.015316 15 1 0 -1.337436 1.814391 -0.782172 16 1 0 0.576547 -1.521368 -1.405140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334469 0.000000 3 C 2.460740 1.471737 0.000000 4 C 3.564492 2.460736 1.334469 0.000000 5 C 3.509305 3.270386 2.987586 2.767532 0.000000 6 C 2.767479 2.987632 3.270455 3.509443 1.327934 7 H 2.123927 1.092222 2.179741 2.781087 3.838273 8 H 1.081270 2.131979 2.744014 3.892427 3.514932 9 H 1.079786 2.127979 3.460869 4.485530 4.200901 10 H 3.892418 2.744006 2.131979 1.081270 2.776946 11 H 4.485535 3.460867 2.127980 1.079786 3.225233 12 H 4.122581 3.599149 3.275603 2.649352 1.081471 13 H 3.970190 3.738801 3.080989 2.841314 1.081082 14 H 2.841289 3.081070 3.738892 3.970330 2.125412 15 H 2.649385 3.275714 3.599274 4.122754 2.123710 16 H 2.781097 2.179743 1.092222 2.123928 3.586081 6 7 8 9 10 6 C 0.000000 7 H 3.586171 0.000000 8 H 2.776831 3.104261 0.000000 9 H 3.225166 2.503184 1.803683 0.000000 10 H 3.515109 2.709315 4.409938 4.645133 0.000000 11 H 4.201034 3.836669 4.645148 5.464089 1.803682 12 H 2.123710 3.895911 4.344065 4.759323 2.284374 13 H 2.125413 4.463105 3.735739 4.805287 3.159114 14 H 1.081083 3.393422 3.159029 2.969995 3.735919 15 H 1.081470 4.061408 2.284334 3.071871 4.344261 16 H 3.838291 3.037196 2.709328 3.836680 3.104261 11 12 13 14 15 11 H 0.000000 12 H 3.071863 0.000000 13 H 2.970046 1.805211 0.000000 14 H 4.805416 2.518718 3.099787 0.000000 15 H 4.759491 3.097649 2.518720 1.805210 0.000000 16 H 2.503187 4.061274 3.393288 4.463151 3.895987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6363304 3.2264432 1.8939316 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2847576130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000171 0.000000 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.770970514226E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.18D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.93D-07 Max=3.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.68D-08 Max=6.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.31D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193429 -0.004717239 -0.000291257 2 6 -0.000049044 -0.001202864 -0.000038686 3 6 0.000049633 -0.001202727 0.000039143 4 6 0.001196366 -0.004715680 0.000290692 5 6 -0.000024270 0.006005267 -0.000164159 6 6 0.000020675 0.006005231 0.000164364 7 1 0.000050517 0.000001416 0.000028597 8 1 -0.000184207 -0.000426887 -0.000026195 9 1 -0.000097265 -0.000597093 -0.000026927 10 1 0.000184520 -0.000426697 0.000026135 11 1 0.000097609 -0.000596939 0.000026808 12 1 0.000026526 0.000439964 -0.000036257 13 1 -0.000021552 0.000496472 -0.000025974 14 1 0.000021254 0.000496458 0.000025991 15 1 -0.000026788 0.000439955 0.000036268 16 1 -0.000050546 0.000001363 -0.000028544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005267 RMS 0.001611529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000269 at pt 45 Maximum DWI gradient std dev = 0.001900603 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 5.45509 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778879 -0.736716 -0.155376 2 6 0 -0.633859 -1.172914 0.373074 3 6 0 0.634665 -1.172480 -0.373110 4 6 0 1.779403 -0.735589 0.155379 5 6 0 0.660344 1.821469 -0.062571 6 6 0 -0.661614 1.821070 0.062600 7 1 0 -0.573421 -1.521539 1.406576 8 1 0 -1.873068 -0.389467 -1.174888 9 1 0 -2.706782 -0.693791 0.395236 10 1 0 1.873363 -0.388353 1.174916 11 1 0 2.707282 -0.692032 -0.395223 12 1 0 1.337175 1.831502 0.780775 13 1 0 1.169642 1.815180 -1.016162 14 1 0 -1.170907 1.814443 1.016191 15 1 0 -1.338451 1.830728 -0.780745 16 1 0 0.574453 -1.521067 -1.406638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334391 0.000000 3 C 2.462214 1.471715 0.000000 4 C 3.571827 2.462211 1.334391 0.000000 5 C 3.535921 3.291061 3.010121 2.799704 0.000000 6 C 2.799655 3.010168 3.291129 3.536054 1.327870 7 H 2.123387 1.092391 2.179128 2.778308 3.854384 8 H 1.081137 2.132045 2.746759 3.902558 3.541704 9 H 1.079824 2.127689 3.461902 4.492787 4.227725 10 H 3.902552 2.746753 2.132045 1.081137 2.808221 11 H 4.492791 3.461901 2.127689 1.079824 3.258573 12 H 4.145108 3.616312 3.293764 2.678926 1.081404 13 H 3.993357 3.756501 3.102552 2.872410 1.081091 14 H 2.872388 3.102632 3.756589 3.993494 2.125384 15 H 2.678961 3.293875 3.616437 4.145278 2.123921 16 H 2.778315 2.179129 1.092391 2.123388 3.603670 6 7 8 9 10 6 C 0.000000 7 H 3.603760 0.000000 8 H 2.808109 3.103970 0.000000 9 H 3.258510 2.501841 1.803602 0.000000 10 H 3.541879 2.706387 4.422367 4.656063 0.000000 11 H 4.227853 3.833742 4.656075 5.471464 1.803602 12 H 2.123921 3.909589 4.366118 4.783235 2.317456 13 H 2.125384 4.476787 3.760817 4.828420 3.186158 14 H 1.081091 3.411476 3.186075 3.005950 3.760995 15 H 1.081404 4.075210 2.317419 3.102975 4.366312 16 H 3.854400 3.038386 2.706397 3.833750 3.103970 11 12 13 14 15 11 H 0.000000 12 H 3.102965 0.000000 13 H 3.005996 1.804803 0.000000 14 H 4.828546 2.519164 3.099778 0.000000 15 H 4.783399 3.097954 2.519165 1.804803 0.000000 16 H 2.501843 4.075075 3.411343 4.476830 3.909664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6255514 3.1712400 1.8721925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9870049799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000113 0.000000 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.762826207205E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.16D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.59D-08 Max=6.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.27D-08 Max=1.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.07D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926023 -0.004137241 -0.000261203 2 6 -0.000010750 -0.001112264 0.000018431 3 6 0.000011315 -0.001112165 -0.000018066 4 6 0.000928609 -0.004135995 0.000260746 5 6 -0.000020246 0.005291413 -0.000142428 6 6 0.000017058 0.005291344 0.000142598 7 1 0.000049001 0.000018165 0.000032682 8 1 -0.000149276 -0.000404078 -0.000033337 9 1 -0.000073446 -0.000493372 -0.000021263 10 1 0.000149565 -0.000403922 0.000033286 11 1 0.000073732 -0.000493250 0.000021169 12 1 0.000021667 0.000394849 -0.000029860 13 1 -0.000019154 0.000441791 -0.000022881 14 1 0.000018886 0.000441772 0.000022895 15 1 -0.000021904 0.000394837 0.000029869 16 1 -0.000049035 0.000018117 -0.000032638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291413 RMS 0.001415531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000253 at pt 45 Maximum DWI gradient std dev = 0.001958316 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 5.70308 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782076 -0.751380 -0.156397 2 6 0 -0.633716 -1.176998 0.373268 3 6 0 0.634524 -1.176563 -0.373303 4 6 0 1.782609 -0.750249 0.156398 5 6 0 0.660264 1.840340 -0.063065 6 6 0 -0.661545 1.839941 0.063095 7 1 0 -0.571121 -1.520590 1.408471 8 1 0 -1.879181 -0.407011 -1.176495 9 1 0 -2.710074 -0.714016 0.394523 10 1 0 1.879489 -0.405891 1.176521 11 1 0 2.710586 -0.712251 -0.394514 12 1 0 1.338116 1.848156 0.779415 13 1 0 1.168864 1.833849 -1.017039 14 1 0 -1.170141 1.833111 1.017069 15 1 0 -1.339403 1.847381 -0.779385 16 1 0 0.572151 -1.520120 -1.408530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334326 0.000000 3 C 2.463288 1.471667 0.000000 4 C 3.578383 2.463286 1.334326 0.000000 5 C 3.562408 3.311963 3.032922 2.831780 0.000000 6 C 2.831734 3.032969 3.312029 3.562539 1.327815 7 H 2.122948 1.092528 2.178681 2.775095 3.870087 8 H 1.081027 2.132095 2.748826 3.911921 3.569187 9 H 1.079856 2.127455 3.462636 4.499136 4.253622 10 H 3.911916 2.748822 2.132095 1.081027 2.840535 11 H 4.499139 3.462635 2.127456 1.079856 3.290806 12 H 4.167605 3.633818 3.312511 2.708770 1.081350 13 H 4.016486 3.774579 3.124500 2.903653 1.081102 14 H 2.903633 3.124578 3.774664 4.016620 2.125352 15 H 2.708807 3.312623 3.633942 4.167773 2.124106 16 H 2.775101 2.178682 1.092528 2.122948 3.620874 6 7 8 9 10 6 C 0.000000 7 H 3.620964 0.000000 8 H 2.840425 3.103728 0.000000 9 H 3.290747 2.500755 1.803534 0.000000 10 H 3.569360 2.702192 4.434443 4.665892 0.000000 11 H 4.253747 3.830635 4.665901 5.477787 1.803533 12 H 2.124106 3.922926 4.388891 4.806320 2.351915 13 H 2.125352 4.490312 3.786484 4.850803 3.214518 14 H 1.081102 3.429188 3.214438 3.040858 3.786660 15 H 1.081350 4.089034 2.351881 3.133298 4.389084 16 H 3.870103 3.040158 2.702199 3.830641 3.103728 11 12 13 14 15 11 H 0.000000 12 H 3.133284 0.000000 13 H 3.040900 1.804466 0.000000 14 H 4.850926 2.519535 3.099764 0.000000 15 H 4.806481 3.098219 2.519536 1.804466 0.000000 16 H 2.500757 4.088898 3.429058 4.490353 3.923000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6158361 3.1168519 1.8509498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6946719446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000061 0.000000 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.755678899675E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.14D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.50D-08 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.23D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-09 Max=1.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715639 -0.003621012 -0.000232276 2 6 0.000014043 -0.001018314 0.000055661 3 6 -0.000013508 -0.001018244 -0.000055377 4 6 0.000717907 -0.003620017 0.000231913 5 6 -0.000017105 0.004650373 -0.000124183 6 6 0.000014287 0.004650283 0.000124323 7 1 0.000045963 0.000029441 0.000033225 8 1 -0.000120386 -0.000377491 -0.000036252 9 1 -0.000055499 -0.000407562 -0.000016679 10 1 0.000120650 -0.000377363 0.000036208 11 1 0.000055738 -0.000407465 0.000016607 12 1 0.000017743 0.000352693 -0.000024732 13 1 -0.000016979 0.000391311 -0.000020124 14 1 0.000016740 0.000391290 0.000020135 15 1 -0.000017956 0.000352680 0.000024739 16 1 -0.000045999 0.000029398 -0.000033189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650373 RMS 0.001241103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 45 Maximum DWI gradient std dev = 0.002099422 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 5.95107 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784932 -0.766011 -0.157431 2 6 0 -0.633474 -1.181243 0.373611 3 6 0 0.634284 -1.180809 -0.373644 4 6 0 1.785474 -0.764876 0.157432 5 6 0 0.660187 1.859246 -0.063557 6 6 0 -0.661480 1.858846 0.063587 7 1 0 -0.568663 -1.519079 1.410684 8 1 0 -1.884851 -0.425557 -1.178476 9 1 0 -2.712912 -0.733116 0.393860 10 1 0 1.885172 -0.424430 1.178501 11 1 0 2.713435 -0.731346 -0.393854 12 1 0 1.339003 1.865081 0.778111 13 1 0 1.168078 1.852680 -1.017922 14 1 0 -1.169366 1.851941 1.017952 15 1 0 -1.340300 1.864305 -0.778080 16 1 0 0.569692 -1.518611 -1.410741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334271 0.000000 3 C 2.464024 1.471598 0.000000 4 C 3.584263 2.464022 1.334271 0.000000 5 C 3.588787 3.333054 3.055938 2.863760 0.000000 6 C 2.863716 3.055985 3.333118 3.588914 1.327768 7 H 2.122595 1.092636 2.178379 2.771539 3.885426 8 H 1.080937 2.132131 2.750310 3.920597 3.597303 9 H 1.079885 2.127273 3.463122 4.504707 4.278710 10 H 3.920594 2.750307 2.132131 1.080937 2.873756 11 H 4.504709 3.463121 2.127273 1.079885 3.322061 12 H 4.190090 3.651627 3.331758 2.738841 1.081309 13 H 4.039586 3.792973 3.146758 2.935001 1.081115 14 H 2.934982 3.146834 3.793055 4.039716 2.125319 15 H 2.738880 3.331870 3.651749 4.190255 2.124268 16 H 2.771543 2.178380 1.092636 2.122595 3.637721 6 7 8 9 10 6 C 0.000000 7 H 3.637810 0.000000 8 H 2.873649 3.103529 0.000000 9 H 3.322005 2.499894 1.803474 0.000000 10 H 3.597474 2.696937 4.446169 4.674753 0.000000 11 H 4.278831 3.827407 4.674759 5.483223 1.803474 12 H 2.124268 3.935973 4.412311 4.828694 2.387567 13 H 2.125319 4.503683 3.812679 4.872530 3.244030 14 H 1.081115 3.446572 3.243951 3.074824 3.812852 15 H 1.081309 4.102853 2.387535 3.162926 4.412503 16 H 3.885440 3.042416 2.696943 3.827412 3.103529 11 12 13 14 15 11 H 0.000000 12 H 3.162910 0.000000 13 H 3.074863 1.804190 0.000000 14 H 4.872650 2.519843 3.099747 0.000000 15 H 4.828851 3.098450 2.519845 1.804190 0.000000 16 H 2.499895 4.102717 3.446444 4.503721 3.936046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6070406 3.0633789 1.8301675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4075920393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.749415985556E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.92D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.47D-08 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=8.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.90D-09 Max=1.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554396 -0.003163752 -0.000204698 2 6 0.000027347 -0.000922244 0.000075735 3 6 -0.000026848 -0.000922192 -0.000075520 4 6 0.000556382 -0.003162960 0.000204415 5 6 -0.000014594 0.004076622 -0.000108899 6 6 0.000012109 0.004076524 0.000109012 7 1 0.000041792 0.000036110 0.000031027 8 1 -0.000097155 -0.000348239 -0.000035747 9 1 -0.000042195 -0.000337819 -0.000013086 10 1 0.000097392 -0.000348133 0.000035711 11 1 0.000042394 -0.000337741 0.000013033 12 1 0.000014580 0.000313784 -0.000020659 13 1 -0.000015044 0.000345110 -0.000017699 14 1 0.000014833 0.000345088 0.000017709 15 1 -0.000014771 0.000313770 0.000020665 16 1 -0.000041828 0.000036073 -0.000030999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076622 RMS 0.001086188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000217 at pt 45 Maximum DWI gradient std dev = 0.002350255 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 6.19907 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787509 -0.780608 -0.158473 2 6 0 -0.633156 -1.185616 0.374065 3 6 0 0.633969 -1.185182 -0.374097 4 6 0 1.788061 -0.779469 0.158472 5 6 0 0.660113 1.878168 -0.064050 6 6 0 -0.661417 1.877768 0.064081 7 1 0 -0.566102 -1.517100 1.413133 8 1 0 -1.890151 -0.444942 -1.180756 9 1 0 -2.715383 -0.751269 0.393246 10 1 0 1.890484 -0.443810 1.180779 11 1 0 2.715916 -0.749496 -0.393243 12 1 0 1.339845 1.882241 0.776849 13 1 0 1.167281 1.871627 -1.018814 14 1 0 -1.168581 1.870887 1.018845 15 1 0 -1.341152 1.881464 -0.776818 16 1 0 0.567129 -1.516634 -1.413189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334226 0.000000 3 C 2.464494 1.471514 0.000000 4 C 3.589590 2.464493 1.334226 0.000000 5 C 3.615087 3.354290 3.079111 2.895655 0.000000 6 C 2.895613 3.079158 3.354354 3.615212 1.327727 7 H 2.122310 1.092721 2.178194 2.767734 3.900451 8 H 1.080865 2.132159 2.751333 3.928699 3.625978 9 H 1.079909 2.127132 3.463417 4.509647 4.303142 10 H 3.928697 2.751332 2.132159 1.080865 2.907747 11 H 4.509648 3.463416 2.127133 1.079909 3.352509 12 H 4.212592 3.669703 3.351421 2.769113 1.081279 13 H 4.062674 3.811617 3.169252 2.966425 1.081128 14 H 2.966407 3.169327 3.811697 4.062802 2.125285 15 H 2.769153 3.351533 3.669824 4.212755 2.124408 16 H 2.767737 2.178195 1.092721 2.122311 3.654244 6 7 8 9 10 6 C 0.000000 7 H 3.654334 0.000000 8 H 2.907643 3.103367 0.000000 9 H 3.352456 2.499214 1.803421 0.000000 10 H 3.626146 2.690865 4.457583 4.682814 0.000000 11 H 4.303260 3.824115 4.682818 5.487949 1.803421 12 H 2.124408 3.948798 4.436313 4.850505 2.424226 13 H 2.125285 4.516907 3.839350 4.893729 3.274519 14 H 1.081128 3.463654 3.274442 3.108001 3.839521 15 H 1.081279 4.116652 2.424197 3.191997 4.436503 16 H 3.900463 3.045046 2.690868 3.824117 3.103367 11 12 13 14 15 11 H 0.000000 12 H 3.191978 0.000000 13 H 3.108037 1.803967 0.000000 14 H 4.893845 2.520098 3.099728 0.000000 15 H 4.850659 3.098649 2.520099 1.803967 0.000000 16 H 2.499215 4.116516 3.463528 4.516943 3.948870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5989977 3.0109050 1.8098019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1254432057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000022 0.000000 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.743936710130E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.90D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.11D-06 Max=2.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.16D-08 Max=7.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433174 -0.002760461 -0.000178813 2 6 0.000031734 -0.000825864 0.000082464 3 6 -0.000031274 -0.000825827 -0.000082305 4 6 0.000434906 -0.002759824 0.000178595 5 6 -0.000012544 0.003564772 -0.000096086 6 6 0.000010362 0.003564670 0.000096176 7 1 0.000036935 0.000039237 0.000027010 8 1 -0.000078833 -0.000317625 -0.000032820 9 1 -0.000032431 -0.000281759 -0.000010323 10 1 0.000079045 -0.000317539 0.000032791 11 1 0.000032600 -0.000281697 0.000010284 12 1 0.000012035 0.000278216 -0.000017446 13 1 -0.000013349 0.000303156 -0.000015589 14 1 0.000013163 0.000303135 0.000015597 15 1 -0.000012205 0.000278203 0.000017451 16 1 -0.000036969 0.000039206 -0.000026989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564772 RMS 0.000948851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000200 at pt 45 Maximum DWI gradient std dev = 0.002723533 at pt 48 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 6.44707 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789872 -0.795178 -0.159516 2 6 0 -0.632788 -1.190079 0.374594 3 6 0 0.633603 -1.189644 -0.374626 4 6 0 1.790432 -0.794037 0.159514 5 6 0 0.660040 1.897093 -0.064549 6 6 0 -0.661356 1.896692 0.064580 7 1 0 -0.563487 -1.514738 1.415737 8 1 0 -1.895162 -0.465015 -1.183258 9 1 0 -2.717573 -0.768675 0.392679 10 1 0 1.895509 -0.463877 1.183279 11 1 0 2.718117 -0.766898 -0.392677 12 1 0 1.340653 1.899607 0.775617 13 1 0 1.166471 1.890650 -1.019721 14 1 0 -1.167783 1.889908 1.019752 15 1 0 -1.341970 1.898829 -0.775585 16 1 0 0.564513 -1.514274 -1.415792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334190 0.000000 3 C 2.464773 1.471420 0.000000 4 C 3.594490 2.464772 1.334190 0.000000 5 C 3.641347 3.375630 3.102385 2.927485 0.000000 6 C 2.927445 3.102432 3.375692 3.641469 1.327690 7 H 2.122076 1.092788 2.178098 2.763773 3.915208 8 H 1.080806 2.132185 2.752023 3.936356 3.655150 9 H 1.079931 2.127026 3.463575 4.514102 4.327083 10 H 3.936355 2.752022 2.132185 1.080806 2.942386 11 H 4.514103 3.463575 2.127026 1.079931 3.382336 12 H 4.235153 3.688013 3.371416 2.799571 1.081258 13 H 4.085779 3.830449 3.191913 2.997910 1.081142 14 H 2.997893 3.191985 3.830525 4.085903 2.125252 15 H 2.799613 3.371528 3.688133 4.235314 2.124528 16 H 2.763775 2.178098 1.092788 2.122076 3.670478 6 7 8 9 10 6 C 0.000000 7 H 3.670567 0.000000 8 H 2.942285 3.103233 0.000000 9 H 3.382287 2.498668 1.803371 0.000000 10 H 3.655316 2.684215 4.468746 4.690253 0.000000 11 H 4.327197 3.820806 4.690255 5.492132 1.803371 12 H 2.124528 3.961471 4.460843 4.871916 2.461729 13 H 2.125252 4.529998 3.866458 4.914538 3.305828 14 H 1.081142 3.480459 3.305752 3.140563 3.866627 15 H 1.081257 4.130420 2.461702 3.220668 4.461031 16 H 3.915220 3.047940 2.684216 3.820807 3.103233 11 12 13 14 15 11 H 0.000000 12 H 3.220647 0.000000 13 H 3.140597 1.803789 0.000000 14 H 4.914651 2.520306 3.099709 0.000000 15 H 4.872066 3.098821 2.520307 1.803789 0.000000 16 H 2.498668 4.130284 3.480335 4.530031 3.961542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5915377 2.9594951 1.7898092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8478302623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000052 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.739151053612E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.89D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.09D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=2.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.75D-08 Max=6.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342703 -0.002406085 -0.000154986 2 6 0.000029942 -0.000731226 0.000080038 3 6 -0.000029527 -0.000731188 -0.000079925 4 6 0.000344215 -0.002405576 0.000154825 5 6 -0.000010840 0.003109640 -0.000085312 6 6 0.000008928 0.003109542 0.000085384 7 1 0.000031829 0.000039954 0.000022048 8 1 -0.000064489 -0.000286983 -0.000028455 9 1 -0.000025273 -0.000236803 -0.000008210 10 1 0.000064677 -0.000286911 0.000028432 11 1 0.000025416 -0.000236753 0.000008182 12 1 0.000009990 0.000245930 -0.000014919 13 1 -0.000011877 0.000265317 -0.000013762 14 1 0.000011713 0.000265296 0.000013768 15 1 -0.000010141 0.000245917 0.000014923 16 1 -0.000031860 0.000039927 -0.000022031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109640 RMS 0.000827334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.003221409 at pt 48 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 6.69508 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792077 -0.809735 -0.160558 2 6 0 -0.632389 -1.194591 0.375166 3 6 0 0.633207 -1.194156 -0.375197 4 6 0 1.792647 -0.808590 0.160555 5 6 0 0.659967 1.916008 -0.065057 6 6 0 -0.661295 1.915607 0.065089 7 1 0 -0.560860 -1.512056 1.418431 8 1 0 -1.899966 -0.485651 -1.185920 9 1 0 -2.719555 -0.785521 0.392156 10 1 0 1.900327 -0.484508 1.185940 11 1 0 2.720109 -0.783740 -0.392157 12 1 0 1.341435 1.917155 0.774400 13 1 0 1.165643 1.909716 -1.020647 14 1 0 -1.166967 1.908973 1.020679 15 1 0 -1.342763 1.916376 -0.774368 16 1 0 0.561884 -1.511594 -1.418484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334163 0.000000 3 C 2.464925 1.471318 0.000000 4 C 3.599078 2.464924 1.334163 0.000000 5 C 3.667604 3.397029 3.125704 2.959274 0.000000 6 C 2.959236 3.125750 3.397089 3.667723 1.327656 7 H 2.121876 1.092841 2.178063 2.759731 3.929730 8 H 1.080758 2.132215 2.752493 3.943688 3.684774 9 H 1.079951 2.126944 3.463644 4.518201 4.350687 10 H 3.943688 2.752493 2.132215 1.080758 2.977577 11 H 4.518201 3.463643 2.126944 1.079951 3.411718 12 H 4.257813 3.706525 3.391669 2.830210 1.081244 13 H 4.108927 3.849407 3.214673 3.029449 1.081156 14 H 3.029432 3.214743 3.849481 4.109048 2.125220 15 H 2.830253 3.391781 3.706644 4.257971 2.124630 16 H 2.759731 2.178063 1.092841 2.121876 3.686440 6 7 8 9 10 6 C 0.000000 7 H 3.686529 0.000000 8 H 2.977477 3.103121 0.000000 9 H 3.411671 2.498211 1.803323 0.000000 10 H 3.684937 2.677190 4.479726 4.697234 0.000000 11 H 4.350798 3.817517 4.697235 5.495917 1.803322 12 H 2.124629 3.974039 4.485868 4.893078 2.499942 13 H 2.125220 4.542955 3.893978 4.935087 3.337828 14 H 1.081157 3.497000 3.337752 3.172676 3.894143 15 H 1.081244 4.144139 2.499917 3.249090 4.486054 16 H 3.929740 3.051007 2.677191 3.817518 3.103121 11 12 13 14 15 11 H 0.000000 12 H 3.249067 0.000000 13 H 3.172708 1.803650 0.000000 14 H 4.935197 2.520476 3.099690 0.000000 15 H 4.893225 3.098968 2.520476 1.803650 0.000000 16 H 2.498211 4.144003 3.496879 4.542985 3.974109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5845068 2.9091961 1.7701518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5743795078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 -0.000043 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) = 0.734978385039E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.87D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.08D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=2.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.86D-08 Max=6.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.77D-09 Max=1.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274620 -0.002095703 -0.000133501 2 6 0.000024455 -0.000640200 0.000072303 3 6 -0.000024084 -0.000640167 -0.000072222 4 6 0.000275937 -0.002095290 0.000133381 5 6 -0.000009415 0.002706240 -0.000076197 6 6 0.000007744 0.002706147 0.000076252 7 1 0.000026839 0.000039297 0.000016816 8 1 -0.000053185 -0.000257499 -0.000023446 9 1 -0.000019969 -0.000200524 -0.000006596 10 1 0.000053352 -0.000257442 0.000023429 11 1 0.000020092 -0.000200482 0.000006577 12 1 0.000008351 0.000216779 -0.000012929 13 1 -0.000010604 0.000231409 -0.000012183 14 1 0.000010460 0.000231389 0.000012187 15 1 -0.000008485 0.000216768 0.000012933 16 1 -0.000026868 0.000039278 -0.000016804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706240 RMS 0.000720058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000166 at pt 45 Maximum DWI gradient std dev = 0.003848671 at pt 48 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 6.94308 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794174 -0.824294 -0.161597 2 6 0 -0.631975 -1.199112 0.375757 3 6 0 0.632796 -1.198677 -0.375788 4 6 0 1.794752 -0.823146 0.161593 5 6 0 0.659895 1.934901 -0.065581 6 6 0 -0.661234 1.934499 0.065612 7 1 0 -0.558248 -1.509081 1.421168 8 1 0 -1.904632 -0.506770 -1.188695 9 1 0 -2.721388 -0.801966 0.391675 10 1 0 1.905006 -0.505623 1.188713 11 1 0 2.721952 -0.800181 -0.391677 12 1 0 1.342201 1.934864 0.773186 13 1 0 1.164792 1.928797 -1.021599 14 1 0 -1.166127 1.928052 1.021631 15 1 0 -1.343540 1.934084 -0.773154 16 1 0 0.559269 -1.508621 -1.421220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334145 0.000000 3 C 2.465000 1.471213 0.000000 4 C 3.603448 2.465000 1.334145 0.000000 5 C 3.693890 3.418442 3.149012 2.991042 0.000000 6 C 2.991006 3.149058 3.418500 3.694007 1.327627 7 H 2.121695 1.092886 2.178070 2.755657 3.944022 8 H 1.080719 2.132253 2.752834 3.950799 3.714828 9 H 1.079970 2.126881 3.463659 4.522047 4.374082 10 H 3.950799 2.752834 2.132253 1.080719 3.013256 11 H 4.522047 3.463659 2.126881 1.079970 3.440799 12 H 4.280609 3.725201 3.412107 2.861025 1.081236 13 H 4.132141 3.868435 3.237466 3.061042 1.081171 14 H 3.061025 3.237534 3.868506 4.132259 2.125190 15 H 2.861070 3.412219 3.725319 4.280765 2.124715 16 H 2.755658 2.178070 1.092886 2.121695 3.702125 6 7 8 9 10 6 C 0.000000 7 H 3.702214 0.000000 8 H 3.013159 3.103025 0.000000 9 H 3.440755 2.497808 1.803275 0.000000 10 H 3.714989 2.669941 4.490592 4.703893 0.000000 11 H 4.374190 3.814271 4.703893 5.499418 1.803275 12 H 2.124715 3.986520 4.511373 4.914117 2.538777 13 H 2.125190 4.555764 3.921897 4.955482 3.370430 14 H 1.081171 3.513265 3.370355 3.204477 3.922059 15 H 1.081236 4.157779 2.538754 3.277386 4.511557 16 H 3.944031 3.054180 2.669941 3.814271 3.103025 11 12 13 14 15 11 H 0.000000 12 H 3.277360 0.000000 13 H 3.204508 1.803542 0.000000 14 H 4.955588 2.520611 3.099673 0.000000 15 H 4.914261 3.099093 2.520612 1.803542 0.000000 16 H 2.497808 4.157642 3.513146 4.555791 3.986589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5777783 2.8600418 1.7508037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3048140177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731346243453E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.86D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.07D-06 Max=2.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=2.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.96D-08 Max=6.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=7.19D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222252 -0.001824716 -0.000114513 2 6 0.000017218 -0.000554211 0.000062281 3 6 -0.000016892 -0.000554174 -0.000062226 4 6 0.000223400 -0.001824382 0.000114427 5 6 -0.000008223 0.002349847 -0.000068418 6 6 0.000006767 0.002349761 0.000068461 7 1 0.000022210 0.000038083 0.000011742 8 1 -0.000044105 -0.000230059 -0.000018320 9 1 -0.000015950 -0.000170870 -0.000005359 10 1 0.000044252 -0.000230011 0.000018306 11 1 0.000016055 -0.000170837 0.000005346 12 1 0.000007039 0.000190562 -0.000011354 13 1 -0.000009503 0.000201201 -0.000010817 14 1 0.000009378 0.000201183 0.000010820 15 1 -0.000007158 0.000190553 0.000011356 16 1 -0.000022236 0.000038068 -0.000011732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349847 RMS 0.000625609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 45 Maximum DWI gradient std dev = 0.004619940 at pt 48 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 7.19109 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796196 -0.838872 -0.162634 2 6 0 -0.631557 -1.203599 0.376353 3 6 0 0.632381 -1.203164 -0.376383 4 6 0 1.796784 -0.837722 0.162630 5 6 0 0.659821 1.953759 -0.066122 6 6 0 -0.661172 1.953357 0.066154 7 1 0 -0.555665 -1.505804 1.423921 8 1 0 -1.909213 -0.528340 -1.191556 9 1 0 -2.723114 -0.818130 0.391231 10 1 0 1.909600 -0.527188 1.191573 11 1 0 2.723688 -0.816343 -0.391234 12 1 0 1.342960 1.952710 0.771962 13 1 0 1.163913 1.947865 -1.022583 14 1 0 -1.165260 1.947118 1.022615 15 1 0 -1.344311 1.951929 -0.771930 16 1 0 0.556684 -1.505345 -1.423972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334135 0.000000 3 C 2.465032 1.471105 0.000000 4 C 3.607673 2.465032 1.334135 0.000000 5 C 3.720232 3.439819 3.172251 3.022809 0.000000 6 C 3.022775 3.172297 3.439875 3.720346 1.327600 7 H 2.121526 1.092925 2.178103 2.751582 3.958056 8 H 1.080686 2.132303 2.753106 3.957770 3.745311 9 H 1.079988 2.126833 3.463644 4.525717 4.397362 10 H 3.957771 2.753107 2.132303 1.080686 3.049401 11 H 4.525717 3.463644 2.126833 1.079988 3.469684 12 H 4.303569 3.743997 3.432660 2.892015 1.081233 13 H 4.155437 3.887475 3.260228 3.092692 1.081185 14 H 3.092675 3.260293 3.887542 4.155551 2.125162 15 H 2.892060 3.432773 3.744113 4.303722 2.124785 16 H 2.751581 2.178103 1.092925 2.121526 3.717498 6 7 8 9 10 6 C 0.000000 7 H 3.717587 0.000000 8 H 3.049305 3.102942 0.000000 9 H 3.469643 2.497435 1.803227 0.000000 10 H 3.745469 2.662556 4.501404 4.710333 0.000000 11 H 4.397467 3.811075 4.710332 5.502718 1.803227 12 H 2.124785 3.998892 4.537361 4.935126 2.578187 13 H 2.125162 4.568386 3.950221 4.975799 3.403590 14 H 1.081185 3.529210 3.403515 3.236071 3.950380 15 H 1.081233 4.171288 2.578165 3.305642 4.537544 16 H 3.958063 3.057418 2.662555 3.811075 3.102942 11 12 13 14 15 11 H 0.000000 12 H 3.305614 0.000000 13 H 3.236100 1.803462 0.000000 14 H 4.975902 2.520719 3.099658 0.000000 15 H 4.935268 3.099198 2.520720 1.803462 0.000000 16 H 2.497435 4.171151 3.529093 4.568411 3.998960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5712560 2.8120581 1.7317514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0389880368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000100 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.728189383577E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.84D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.06D-06 Max=2.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=2.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.05D-08 Max=6.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180729 -0.001588893 -0.000097984 2 6 0.000009461 -0.000474114 0.000051913 3 6 -0.000009180 -0.000474076 -0.000051874 4 6 0.000181730 -0.001588620 0.000097921 5 6 -0.000007230 0.002036006 -0.000061716 6 6 0.000005965 0.002035930 0.000061748 7 1 0.000018066 0.000036867 0.000007006 8 1 -0.000036633 -0.000205200 -0.000013334 9 1 -0.000012821 -0.000146298 -0.000004420 10 1 0.000036763 -0.000205162 0.000013324 11 1 0.000012913 -0.000146270 0.000004411 12 1 0.000005988 0.000167065 -0.000010094 13 1 -0.000008550 0.000174435 -0.000009629 14 1 0.000008441 0.000174418 0.000009632 15 1 -0.000006092 0.000167057 0.000010095 16 1 -0.000018091 0.000036856 -0.000006998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036006 RMS 0.000542707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000137 at pt 45 Maximum DWI gradient std dev = 0.005574338 at pt 48 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 7.43910 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798171 -0.853492 -0.163674 2 6 0 -0.631140 -1.208007 0.376945 3 6 0 0.631966 -1.207572 -0.376974 4 6 0 1.798767 -0.852339 0.163669 5 6 0 0.659746 1.972567 -0.066686 6 6 0 -0.661109 1.972163 0.066719 7 1 0 -0.553112 -1.502174 1.426679 8 1 0 -1.913748 -0.550369 -1.194491 9 1 0 -2.724763 -0.834106 0.390818 10 1 0 1.914149 -0.549213 1.194507 11 1 0 2.725347 -0.832315 -0.390822 12 1 0 1.343721 1.970666 0.770716 13 1 0 1.162999 1.966894 -1.023605 14 1 0 -1.164358 1.966145 1.023638 15 1 0 -1.345082 1.969885 -0.770683 16 1 0 0.554128 -1.501716 -1.426729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334133 0.000000 3 C 2.465042 1.470997 0.000000 4 C 3.611802 2.465043 1.334133 0.000000 5 C 3.746648 3.461105 3.195361 3.054590 0.000000 6 C 3.054557 3.195407 3.461160 3.746759 1.327575 7 H 2.121363 1.092961 2.178156 2.747510 3.971773 8 H 1.080659 2.132365 2.753345 3.964663 3.776245 9 H 1.080005 2.126795 3.463613 4.529267 4.420591 10 H 3.964664 2.753346 2.132366 1.080659 3.086018 11 H 4.529267 3.463613 2.126795 1.080005 3.498447 12 H 4.326712 3.762857 3.453257 2.923171 1.081234 13 H 4.178826 3.906466 3.282890 3.124403 1.081199 14 H 3.124385 3.282953 3.906530 4.178936 2.125136 15 H 2.923218 3.453370 3.762972 4.326864 2.124843 16 H 2.747510 2.178156 1.092961 2.121363 3.732494 6 7 8 9 10 6 C 0.000000 7 H 3.732583 0.000000 8 H 3.085924 3.102868 0.000000 9 H 3.498408 2.497077 1.803179 0.000000 10 H 3.776401 2.655073 4.512218 4.716629 0.000000 11 H 4.420693 3.807928 4.716629 5.505876 1.803179 12 H 2.124843 4.011094 4.563854 4.956171 2.618163 13 H 2.125137 4.580760 3.978969 4.996088 3.437302 14 H 1.081199 3.544757 3.437227 3.267527 3.979125 15 H 1.081234 4.184592 2.618143 3.333912 4.564035 16 H 3.971779 3.060705 2.655073 3.807927 3.102868 11 12 13 14 15 11 H 0.000000 12 H 3.333881 0.000000 13 H 3.267555 1.803404 0.000000 14 H 4.996187 2.520803 3.099645 0.000000 15 H 4.956311 3.099286 2.520804 1.803404 0.000000 16 H 2.497077 4.184454 3.544642 4.580781 4.011161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5648679 2.7652682 1.7129928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7768877491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725449052191E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.83D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.05D-06 Max=2.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=2.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.13D-08 Max=6.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.08D-08 Max=6.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=6.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146809 -0.001384413 -0.000083726 2 6 0.000001789 -0.000400259 0.000042201 3 6 -0.000001550 -0.000400218 -0.000042172 4 6 0.000147683 -0.001384190 0.000083681 5 6 -0.000006409 0.001760551 -0.000055881 6 6 0.000005312 0.001760484 0.000055903 7 1 0.000014424 0.000035956 0.000002617 8 1 -0.000030335 -0.000183139 -0.000008551 9 1 -0.000010324 -0.000125718 -0.000003720 10 1 0.000030452 -0.000183107 0.000008542 11 1 0.000010403 -0.000125695 0.000003714 12 1 0.000005142 0.000146072 -0.000009073 13 1 -0.000007722 0.000150838 -0.000008593 14 1 0.000007627 0.000150821 0.000008594 15 1 -0.000005233 0.000146068 0.000009074 16 1 -0.000014449 0.000035949 -0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760551 RMS 0.000470187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.006776068 at pt 48 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 7.68711 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800116 -0.868177 -0.164721 2 6 0 -0.630724 -1.212286 0.377532 3 6 0 0.631553 -1.211850 -0.377561 4 6 0 1.800722 -0.867021 0.164715 5 6 0 0.659669 1.991304 -0.067276 6 6 0 -0.661044 1.990900 0.067309 7 1 0 -0.550584 -1.498108 1.429444 8 1 0 -1.918270 -0.572903 -1.197498 9 1 0 -2.726359 -0.849960 0.390429 10 1 0 1.918686 -0.571743 1.197512 11 1 0 2.726953 -0.848166 -0.390434 12 1 0 1.344490 1.988702 0.769437 13 1 0 1.162046 1.985858 -1.024672 14 1 0 -1.163417 1.985107 1.024705 15 1 0 -1.345863 1.987920 -0.769404 16 1 0 0.551598 -1.497651 -1.429493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334139 0.000000 3 C 2.465041 1.470887 0.000000 4 C 3.615877 2.465041 1.334139 0.000000 5 C 3.773152 3.482235 3.218271 3.086397 0.000000 6 C 3.086365 3.218316 3.482288 3.773261 1.327553 7 H 2.121204 1.092994 2.178223 2.743437 3.985082 8 H 1.080636 2.132441 2.753570 3.971528 3.807667 9 H 1.080023 2.126766 3.463574 4.532737 4.443812 10 H 3.971529 2.753571 2.132441 1.080636 3.123143 11 H 4.532737 3.463574 2.126766 1.080023 3.527136 12 H 4.350052 3.781716 3.473818 2.954486 1.081238 13 H 4.202314 3.925344 3.305377 3.156180 1.081212 14 H 3.156161 3.305437 3.925405 4.202421 2.125113 15 H 2.954535 3.473932 3.781831 4.350203 2.124889 16 H 2.743437 2.178223 1.092994 2.121204 3.747016 6 7 8 9 10 6 C 0.000000 7 H 3.747104 0.000000 8 H 3.123050 3.102804 0.000000 9 H 3.527098 2.496727 1.803131 0.000000 10 H 3.807821 2.647496 4.523086 4.722841 0.000000 11 H 4.443912 3.804816 4.722840 5.508935 1.803130 12 H 2.124889 4.023028 4.590888 4.977294 2.658726 13 H 2.125113 4.592799 4.008176 5.016381 3.471589 14 H 1.081212 3.559798 3.471513 3.298894 4.008329 15 H 1.081237 4.197593 2.658708 3.362223 4.591068 16 H 3.985086 3.064037 2.647495 3.804816 3.102804 11 12 13 14 15 11 H 0.000000 12 H 3.362190 0.000000 13 H 3.298922 1.803364 0.000000 14 H 5.016476 2.520867 3.099633 0.000000 15 H 4.977432 3.099360 2.520868 1.803364 0.000000 16 H 2.496727 4.197455 3.559686 4.592817 4.023094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5585587 2.7196977 1.6945351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.5186115485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000109 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723072410108E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.82D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.04D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=2.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.20D-08 Max=6.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.72D-09 Max=6.57D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118380 -0.001207832 -0.000071455 2 6 -0.000005643 -0.000332624 0.000033489 3 6 0.000005842 -0.000332579 -0.000033467 4 6 0.000119145 -0.001207653 0.000071422 5 6 -0.000005735 0.001519614 -0.000050747 6 6 0.000004785 0.001519556 0.000050762 7 1 0.000011234 0.000035467 -0.000001523 8 1 -0.000024915 -0.000163855 -0.000003911 9 1 -0.000008287 -0.000108383 -0.000003212 10 1 0.000025019 -0.000163830 0.000003904 11 1 0.000008355 -0.000108364 0.000003208 12 1 0.000004456 0.000127384 -0.000008233 13 1 -0.000006997 0.000130135 -0.000007681 14 1 0.000006916 0.000130118 0.000007682 15 1 -0.000004536 0.000127382 0.000008234 16 1 -0.000011257 0.000035464 0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519614 RMS 0.000406992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 34 Maximum DWI gradient std dev = 0.008319789 at pt 48 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 7.93511 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802049 -0.882956 -0.165780 2 6 0 -0.630310 -1.216375 0.378115 3 6 0 0.631141 -1.215940 -0.378143 4 6 0 1.802664 -0.881797 0.165774 5 6 0 0.659590 2.009948 -0.067896 6 6 0 -0.660976 2.009544 0.067929 7 1 0 -0.548070 -1.493497 1.432223 8 1 0 -1.922806 -0.596010 -1.200582 9 1 0 -2.727919 -0.865754 0.390058 10 1 0 1.923236 -0.594847 1.200595 11 1 0 2.728522 -0.863957 -0.390064 12 1 0 1.345275 2.006779 0.768113 13 1 0 1.161049 2.004726 -1.025789 14 1 0 -1.162432 2.003973 1.025821 15 1 0 -1.346659 2.005997 -0.768081 16 1 0 0.549081 -1.493041 -1.432271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334153 0.000000 3 C 2.465034 1.470777 0.000000 4 C 3.619929 2.465034 1.334153 0.000000 5 C 3.799755 3.503131 3.240897 3.118239 0.000000 6 C 3.118208 3.240942 3.503183 3.799862 1.327533 7 H 2.121046 1.093025 2.178303 2.739347 3.997865 8 H 1.080617 2.132529 2.753790 3.978408 3.839631 9 H 1.080040 2.126745 3.463531 4.536159 4.467057 10 H 3.978409 2.753791 2.132529 1.080617 3.160827 11 H 4.536159 3.463531 2.126744 1.080040 3.555784 12 H 4.373600 3.800495 3.494254 2.985949 1.081243 13 H 4.225905 3.944034 3.327602 3.188026 1.081225 14 H 3.188006 3.327660 3.944091 4.226008 2.125092 15 H 2.986000 3.494368 3.800608 4.373749 2.124926 16 H 2.739346 2.178303 1.093025 2.121046 3.760939 6 7 8 9 10 6 C 0.000000 7 H 3.761028 0.000000 8 H 3.160735 3.102747 0.000000 9 H 3.555749 2.496379 1.803082 0.000000 10 H 3.839783 2.639806 4.534059 4.729017 0.000000 11 H 4.467153 3.801724 4.729016 5.511927 1.803082 12 H 2.124926 4.034567 4.618509 4.998528 2.699914 13 H 2.125093 4.604397 4.037889 5.036700 3.506493 14 H 1.081225 3.574198 3.506416 3.330206 4.038038 15 H 1.081243 4.210171 2.699898 3.390592 4.618689 16 H 3.997866 3.067420 2.639805 3.801724 3.102747 11 12 13 14 15 11 H 0.000000 12 H 3.390556 0.000000 13 H 3.330234 1.803338 0.000000 14 H 5.036792 2.520916 3.099624 0.000000 15 H 4.998664 3.099420 2.520916 1.803338 0.000000 16 H 2.496379 4.210030 3.574088 4.604411 4.034631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5522811 2.6753774 1.6763922 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2643503535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000108 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721012035284E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.80D-04 Max=1.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.03D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=2.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.27D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.72D-09 Max=6.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093999 -0.001055983 -0.000060837 2 6 -0.000012951 -0.000271061 0.000025735 3 6 0.000013113 -0.000271012 -0.000025718 4 6 0.000094669 -0.001055843 0.000060814 5 6 -0.000005184 0.001309627 -0.000046189 6 6 0.000004363 0.001309578 0.000046197 7 1 0.000008408 0.000035431 -0.000005549 8 1 -0.000020158 -0.000147196 0.000000695 9 1 -0.000006594 -0.000093764 -0.000002856 10 1 0.000020251 -0.000147175 -0.000000702 11 1 0.000006654 -0.000093748 0.000002853 12 1 0.000003895 0.000110811 -0.000007528 13 1 -0.000006362 0.000112055 -0.000006873 14 1 0.000006291 0.000112040 0.000006874 15 1 -0.000003965 0.000110811 0.000007529 16 1 -0.000008431 0.000035429 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309627 RMS 0.000352155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.010337779 at pt 72 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24801 NET REACTION COORDINATE UP TO THIS POINT = 8.18312 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803983 -0.897857 -0.166857 2 6 0 -0.629895 -1.220209 0.378695 3 6 0 0.630729 -1.219773 -0.378723 4 6 0 1.804608 -0.896697 0.166850 5 6 0 0.659508 2.028469 -0.068548 6 6 0 -0.660906 2.028063 0.068581 7 1 0 -0.545558 -1.488205 1.435026 8 1 0 -1.927380 -0.619781 -1.203750 9 1 0 -2.729458 -0.881540 0.389699 10 1 0 1.927825 -0.618614 1.203763 11 1 0 2.730072 -0.879740 -0.389705 12 1 0 1.346082 2.024856 0.766738 13 1 0 1.160003 2.023465 -1.026959 14 1 0 -1.161398 2.022709 1.026992 15 1 0 -1.347477 2.024074 -0.766705 16 1 0 0.546566 -1.487750 -1.435073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334174 0.000000 3 C 2.465023 1.470665 0.000000 4 C 3.623988 2.465024 1.334174 0.000000 5 C 3.826465 3.523705 3.263145 3.150121 0.000000 6 C 3.150090 3.263190 3.523754 3.826569 1.327515 7 H 2.120890 1.093055 2.178393 2.735221 4.009977 8 H 1.080602 2.132630 2.754012 3.985343 3.872196 9 H 1.080058 2.126730 3.463485 4.539564 4.490349 10 H 3.985344 2.754013 2.132631 1.080602 3.199133 11 H 4.539564 3.463486 2.126730 1.080058 3.584419 12 H 4.397359 3.819098 3.514460 3.017546 1.081250 13 H 4.249602 3.962452 3.349468 3.219944 1.081237 14 H 3.219922 3.349523 3.962505 4.249701 2.125074 15 H 3.017598 3.514576 3.819212 4.397507 2.124955 16 H 2.735220 2.178392 1.093055 2.120889 3.774115 6 7 8 9 10 6 C 0.000000 7 H 3.774205 0.000000 8 H 3.199041 3.102697 0.000000 9 H 3.584386 2.496031 1.803032 0.000000 10 H 3.872346 2.631976 4.545187 4.735200 0.000000 11 H 4.490443 3.798634 4.735199 5.514883 1.803032 12 H 2.124955 4.045555 4.646772 5.019893 2.741779 13 H 2.125074 4.615424 4.068162 5.057063 3.542069 14 H 1.081237 3.587794 3.541990 3.361491 4.068308 15 H 1.081250 4.222180 2.741764 3.419026 4.646951 16 H 4.009976 3.070864 2.631975 3.798634 3.102697 11 12 13 14 15 11 H 0.000000 12 H 3.418987 0.000000 13 H 3.361519 1.803324 0.000000 14 H 5.057151 2.520950 3.099616 0.000000 15 H 5.020027 3.099470 2.520951 1.803324 0.000000 16 H 2.496030 4.222038 3.587687 4.615434 4.045618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5459932 2.6323454 1.6585838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0143769145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000104 0.000000 Rot= 1.000000 0.000000 -0.000043 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) = 0.719225478396E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.79D-04 Max=1.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.02D-06 Max=2.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=2.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.33D-08 Max=6.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=6.02D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.72D-09 Max=7.02D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072547 -0.000925987 -0.000051529 2 6 -0.000020379 -0.000215312 0.000018750 3 6 0.000020507 -0.000215264 -0.000018734 4 6 0.000073136 -0.000925875 0.000051512 5 6 -0.000004738 0.001127311 -0.000042108 6 6 0.000004030 0.001127269 0.000042111 7 1 0.000005848 0.000035792 -0.000009621 8 1 -0.000015885 -0.000132935 0.000005408 9 1 -0.000005154 -0.000081454 -0.000002623 10 1 0.000015969 -0.000132921 -0.000005414 11 1 0.000005207 -0.000081440 0.000002621 12 1 0.000003431 0.000096174 -0.000006928 13 1 -0.000005802 0.000096343 -0.000006154 14 1 0.000005741 0.000096327 0.000006155 15 1 -0.000003492 0.000096177 0.000006928 16 1 -0.000005871 0.000035793 0.000009626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127311 RMS 0.000304801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 68 Maximum DWI gradient std dev = 0.013000415 at pt 72 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 8.43112 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805931 -0.912914 -0.167956 2 6 0 -0.629479 -1.223713 0.379275 3 6 0 0.630315 -1.223277 -0.379303 4 6 0 1.806565 -0.911751 0.167949 5 6 0 0.659422 2.046830 -0.069235 6 6 0 -0.660832 2.046424 0.069268 7 1 0 -0.543037 -1.482084 1.437863 8 1 0 -1.932016 -0.644315 -1.207008 9 1 0 -2.730991 -0.897376 0.389345 10 1 0 1.932476 -0.643145 1.207020 11 1 0 2.731614 -0.895572 -0.389351 12 1 0 1.346915 2.042882 0.765304 13 1 0 1.158905 2.042036 -1.028188 14 1 0 -1.160311 2.041276 1.028221 15 1 0 -1.348322 2.042101 -0.765271 16 1 0 0.544041 -1.481629 -1.437909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334203 0.000000 3 C 2.465013 1.470552 0.000000 4 C 3.628079 2.465013 1.334203 0.000000 5 C 3.853284 3.543851 3.284903 3.182042 0.000000 6 C 3.182013 3.284948 3.543899 3.853386 1.327499 7 H 2.120733 1.093085 2.178492 2.731042 4.021254 8 H 1.080589 2.132744 2.754239 3.992370 3.905425 9 H 1.080075 2.126723 3.463439 4.542977 4.513706 10 H 3.992370 2.754240 2.132744 1.080589 3.238126 11 H 4.542976 3.463439 2.126723 1.080075 3.613058 12 H 4.421328 3.837421 3.534322 3.049257 1.081257 13 H 4.273404 3.980501 3.370864 3.251932 1.081248 14 H 3.251907 3.370915 3.980549 4.273499 2.125058 15 H 3.049312 3.534440 3.837534 4.421477 2.124977 16 H 2.731041 2.178492 1.093086 2.120733 3.786371 6 7 8 9 10 6 C 0.000000 7 H 3.786462 0.000000 8 H 3.238035 3.102654 0.000000 9 H 3.613027 2.495679 1.802982 0.000000 10 H 3.905574 2.623980 4.556516 4.741429 0.000000 11 H 4.513797 3.795530 4.741428 5.517828 1.802982 12 H 2.124977 4.055816 4.675728 5.041407 2.784374 13 H 2.125058 4.625736 4.099055 5.077483 3.578375 14 H 1.081248 3.600403 3.578293 3.392767 4.099198 15 H 1.081257 4.233458 2.784361 3.447526 4.675908 16 H 4.021251 3.074378 2.623979 3.795529 3.102654 11 12 13 14 15 11 H 0.000000 12 H 3.447483 0.000000 13 H 3.392797 1.803320 0.000000 14 H 5.077566 2.520975 3.099610 0.000000 15 H 5.041540 3.099510 2.520975 1.803320 0.000000 16 H 2.495679 4.233312 3.600298 4.625740 4.055879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5396580 2.5906470 1.6411347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7690442784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000096 0.000000 Rot= 1.000000 0.000000 -0.000044 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) = 0.717674865014E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.78D-04 Max=1.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.01D-06 Max=2.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=2.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.39D-08 Max=6.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=7.23D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053080 -0.000815160 -0.000043201 2 6 -0.000028218 -0.000165155 0.000012283 3 6 0.000028316 -0.000165104 -0.000012269 4 6 0.000053599 -0.000815071 0.000043188 5 6 -0.000004381 0.000969658 -0.000038431 6 6 0.000003771 0.000969623 0.000038431 7 1 0.000003452 0.000036473 -0.000013890 8 1 -0.000011939 -0.000120824 0.000010366 9 1 -0.000003894 -0.000071113 -0.000002488 10 1 0.000012015 -0.000120813 -0.000010373 11 1 0.000003940 -0.000071102 0.000002487 12 1 0.000003042 0.000083309 -0.000006406 13 1 -0.000005305 0.000082751 -0.000005509 14 1 0.000005253 0.000082738 0.000005510 15 1 -0.000003095 0.000083312 0.000006405 16 1 -0.000003476 0.000036475 0.000013898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969658 RMS 0.000264133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 39 Maximum DWI gradient std dev = 0.016539171 at pt 96 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 8.67912 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807902 -0.928155 -0.169080 2 6 0 -0.629060 -1.226806 0.379856 3 6 0 0.629898 -1.226369 -0.379884 4 6 0 1.808546 -0.926990 0.169073 5 6 0 0.659333 2.064991 -0.069957 6 6 0 -0.660754 2.064584 0.069990 7 1 0 -0.540496 -1.474971 1.440739 8 1 0 -1.936730 -0.669716 -1.210360 9 1 0 -2.732529 -0.913312 0.388992 10 1 0 1.937206 -0.668542 1.210371 11 1 0 2.733163 -0.911506 -0.388998 12 1 0 1.347779 2.060803 0.763805 13 1 0 1.157753 2.060395 -1.029477 14 1 0 -1.159170 2.059632 1.029510 15 1 0 -1.349197 2.060023 -0.763772 16 1 0 0.541496 -1.474517 -1.440785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334238 0.000000 3 C 2.465004 1.470436 0.000000 4 C 3.632224 2.465004 1.334238 0.000000 5 C 3.880206 3.563455 3.306050 3.213997 0.000000 6 C 3.213968 3.306096 3.563501 3.880306 1.327484 7 H 2.120576 1.093116 2.178600 2.726797 4.031516 8 H 1.080579 2.132870 2.754475 3.999515 3.939376 9 H 1.080092 2.126721 3.463393 4.546418 4.537141 10 H 3.999515 2.754476 2.132871 1.080579 3.277866 11 H 4.546418 3.463394 2.126721 1.080092 3.641715 12 H 4.445500 3.855344 3.553713 3.081058 1.081266 13 H 4.297304 3.998076 3.391669 3.283980 1.081259 14 H 3.283952 3.391716 3.998120 4.297395 2.125044 15 H 3.081116 3.553832 3.855458 4.445648 2.124993 16 H 2.726796 2.178599 1.093116 2.120576 3.797521 6 7 8 9 10 6 C 0.000000 7 H 3.797613 0.000000 8 H 3.277775 3.102617 0.000000 9 H 3.641686 2.495324 1.802931 0.000000 10 H 3.939523 2.615799 4.568076 4.747737 0.000000 11 H 4.537230 3.792397 4.747736 5.520784 1.802931 12 H 2.124993 4.065159 4.705429 5.063078 2.827750 13 H 2.125044 4.635173 4.130623 5.097968 3.615462 14 H 1.081259 3.611826 3.615378 3.424050 4.130762 15 H 1.081265 4.243825 2.827739 3.476089 4.705609 16 H 4.031511 3.077968 2.615798 3.792397 3.102617 11 12 13 14 15 11 H 0.000000 12 H 3.476042 0.000000 13 H 3.424080 1.803322 0.000000 14 H 5.098047 2.520990 3.099606 0.000000 15 H 5.063210 3.099544 2.520991 1.803322 0.000000 16 H 2.495324 4.243677 3.611724 4.635173 4.065222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5332464 2.5503335 1.6240746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5287845855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000084 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716326548888E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.77D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.00D-06 Max=2.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=2.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.44D-08 Max=5.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.56D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=7.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034772 -0.000720996 -0.000035551 2 6 -0.000036761 -0.000120406 0.000006091 3 6 0.000036830 -0.000120352 -0.000006076 4 6 0.000035234 -0.000720930 0.000035542 5 6 -0.000004098 0.000833913 -0.000035101 6 6 0.000003571 0.000833885 0.000035097 7 1 0.000001130 0.000037375 -0.000018498 8 1 -0.000008177 -0.000110595 0.000015704 9 1 -0.000002750 -0.000062449 -0.000002433 10 1 0.000008248 -0.000110588 -0.000015710 11 1 0.000002791 -0.000062440 0.000002432 12 1 0.000002710 0.000072054 -0.000005945 13 1 -0.000004864 0.000071052 -0.000004929 14 1 0.000004819 0.000071039 0.000004929 15 1 -0.000002756 0.000072059 0.000005945 16 1 -0.000001155 0.000037379 0.000018505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833913 RMS 0.000229431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 39 Maximum DWI gradient std dev = 0.021230960 at pt 96 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 8.92712 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809904 -0.943608 -0.170231 2 6 0 -0.628639 -1.229407 0.380439 3 6 0 0.629478 -1.228969 -0.380467 4 6 0 1.810557 -0.942441 0.170224 5 6 0 0.659240 2.082903 -0.070716 6 6 0 -0.660672 2.082496 0.070749 7 1 0 -0.537934 -1.466710 1.443656 8 1 0 -1.941529 -0.696080 -1.213802 9 1 0 -2.734081 -0.929400 0.388634 10 1 0 1.942023 -0.694903 1.213813 11 1 0 2.734725 -0.927591 -0.388640 12 1 0 1.348674 2.078557 0.762240 13 1 0 1.156545 2.078495 -1.030826 14 1 0 -1.157974 2.077728 1.030859 15 1 0 -1.350104 2.077778 -0.762207 16 1 0 0.538928 -1.466255 -1.443701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334281 0.000000 3 C 2.464998 1.470319 0.000000 4 C 3.636433 2.464998 1.334281 0.000000 5 C 3.907217 3.582397 3.326460 3.245965 0.000000 6 C 3.245937 3.326505 3.582442 3.907315 1.327471 7 H 2.120419 1.093147 2.178714 2.722480 4.040582 8 H 1.080572 2.133009 2.754723 4.006791 3.974091 9 H 1.080109 2.126725 3.463350 4.549902 4.560658 10 H 4.006792 2.754724 2.133009 1.080572 3.318397 11 H 4.549902 3.463350 2.126725 1.080109 3.670394 12 H 4.469854 3.872746 3.572499 3.112916 1.081274 13 H 4.321289 4.015067 3.411757 3.316067 1.081269 14 H 3.316037 3.411800 4.015105 4.321375 2.125032 15 H 3.112977 3.572621 3.872861 4.470003 2.125005 16 H 2.722479 2.178714 1.093147 2.120419 3.807373 6 7 8 9 10 6 C 0.000000 7 H 3.807467 0.000000 8 H 3.318306 3.102585 0.000000 9 H 3.670367 2.494962 1.802880 0.000000 10 H 3.974237 2.607431 4.579879 4.754141 0.000000 11 H 4.560744 3.789229 4.754140 5.523767 1.802880 12 H 2.125005 4.073393 4.735905 5.084907 2.871944 13 H 2.125032 4.643575 4.162909 5.118522 3.653370 14 H 1.081269 3.621863 3.653282 3.455342 4.163044 15 H 1.081274 4.253098 2.871935 3.504704 4.736086 16 H 4.040573 3.081632 2.607430 3.789228 3.102585 11 12 13 14 15 11 H 0.000000 12 H 3.504652 0.000000 13 H 3.455374 1.803330 0.000000 14 H 5.118596 2.521000 3.099603 0.000000 15 H 5.085039 3.099571 2.521000 1.803330 0.000000 16 H 2.494962 4.252946 3.621763 4.643569 4.073456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5267428 2.5114579 1.6074367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2940993557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715150825134E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.75D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.99D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.83D-07 Max=2.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=5.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=7.60D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016932 -0.000641150 -0.000028313 2 6 -0.000046248 -0.000080935 -0.000000048 3 6 0.000046295 -0.000080878 0.000000062 4 6 0.000017342 -0.000641102 0.000028307 5 6 -0.000003875 0.000717540 -0.000032072 6 6 0.000003421 0.000717521 0.000032065 7 1 -0.000001197 0.000038381 -0.000023548 8 1 -0.000004478 -0.000101973 0.000021516 9 1 -0.000001669 -0.000055200 -0.000002442 10 1 0.000004542 -0.000101968 -0.000021524 11 1 0.000001705 -0.000055193 0.000002442 12 1 0.000002424 0.000062260 -0.000005533 13 1 -0.000004471 0.000061029 -0.000004404 14 1 0.000004432 0.000061017 0.000004404 15 1 -0.000002464 0.000062266 0.000005532 16 1 0.000001173 0.000038387 0.000023557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717540 RMS 0.000200037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 47 Maximum DWI gradient std dev = 0.027411495 at pt 144 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 9.17511 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811935 -0.959291 -0.171408 2 6 0 -0.628215 -1.231439 0.381023 3 6 0 0.629056 -1.231002 -0.381050 4 6 0 1.812598 -0.958122 0.171401 5 6 0 0.659143 2.100519 -0.071510 6 6 0 -0.660586 2.100112 0.071543 7 1 0 -0.535352 -1.457158 1.446606 8 1 0 -1.946409 -0.723485 -1.217323 9 1 0 -2.735651 -0.945682 0.388267 10 1 0 1.946920 -0.722305 1.217332 11 1 0 2.736305 -0.943870 -0.388274 12 1 0 1.349602 2.096082 0.760607 13 1 0 1.155283 2.096285 -1.032234 14 1 0 -1.156723 2.095515 1.032266 15 1 0 -1.351043 2.095305 -0.760575 16 1 0 0.536340 -1.456703 -1.446649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334331 0.000000 3 C 2.464997 1.470199 0.000000 4 C 3.640709 2.464998 1.334331 0.000000 5 C 3.934291 3.600559 3.346005 3.277919 0.000000 6 C 3.277892 3.346051 3.600602 3.934388 1.327460 7 H 2.120261 1.093178 2.178834 2.718098 4.048279 8 H 1.080567 2.133158 2.754986 4.014193 4.009587 9 H 1.080126 2.126734 3.463309 4.553434 4.584252 10 H 4.014194 2.754986 2.133158 1.080567 3.359736 11 H 4.553434 3.463309 2.126734 1.080126 3.699088 12 H 4.494361 3.889504 3.590551 3.144788 1.081283 13 H 4.345336 4.031365 3.431004 3.348164 1.081278 14 H 3.348130 3.431044 4.031399 4.345418 2.125021 15 H 3.144853 3.590676 3.889620 4.494510 2.125014 16 H 2.718097 2.178834 1.093178 2.120260 3.815746 6 7 8 9 10 6 C 0.000000 7 H 3.815842 0.000000 8 H 3.359645 3.102559 0.000000 9 H 3.699063 2.494595 1.802829 0.000000 10 H 4.009733 2.598894 4.591902 4.760643 0.000000 11 H 4.584335 3.786025 4.760642 5.526783 1.802829 12 H 2.125014 4.080339 4.767165 5.106884 2.916966 13 H 2.125022 4.650790 4.195933 5.139139 3.692112 14 H 1.081278 3.630326 3.692020 3.486635 4.196064 15 H 1.081283 4.261102 2.916961 3.533352 4.767348 16 H 4.048268 3.085360 2.598893 3.786025 3.102559 11 12 13 14 15 11 H 0.000000 12 H 3.533296 0.000000 13 H 3.486669 1.803341 0.000000 14 H 5.139208 2.521005 3.099601 0.000000 15 H 5.107016 3.099594 2.521005 1.803341 0.000000 16 H 2.494595 4.260946 3.630228 4.650778 4.080402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5201496 2.4740686 1.5912553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0655318652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000048 0.000000 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714121706353E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.74D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.98D-06 Max=2.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.54D-08 Max=5.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=7.75D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000963 -0.000573408 -0.000021277 2 6 -0.000056824 -0.000046661 -0.000006294 3 6 0.000056848 -0.000046599 0.000006309 4 6 -0.000000593 -0.000573378 0.000021272 5 6 -0.000003699 0.000618201 -0.000029308 6 6 0.000003306 0.000618187 0.000029299 7 1 -0.000003588 0.000039358 -0.000029091 8 1 -0.000000747 -0.000094664 0.000027846 9 1 -0.000000611 -0.000049131 -0.000002499 10 1 0.000000807 -0.000094663 -0.000027853 11 1 0.000000643 -0.000049125 0.000002499 12 1 0.000002173 0.000053779 -0.000005158 13 1 -0.000004117 0.000052481 -0.000003928 14 1 0.000004084 0.000052471 0.000003928 15 1 -0.000002207 0.000053787 0.000005157 16 1 0.000003562 0.000039364 0.000029100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618201 RMS 0.000175355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000063 at pt 47 Maximum DWI gradient std dev = 0.035408575 at pt 144 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 9.42309 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813989 -0.975215 -0.172607 2 6 0 -0.627791 -1.232841 0.381604 3 6 0 0.628633 -1.232403 -0.381630 4 6 0 1.814663 -0.974043 0.172599 5 6 0 0.659042 2.117791 -0.072337 6 6 0 -0.660496 2.117383 0.072370 7 1 0 -0.532764 -1.446211 1.449570 8 1 0 -1.951347 -0.751977 -1.220899 9 1 0 -2.737238 -0.962190 0.387887 10 1 0 1.951875 -0.750795 1.220907 11 1 0 2.737902 -0.960376 -0.387894 12 1 0 1.350562 2.113319 0.758910 13 1 0 1.153969 2.113719 -1.033697 14 1 0 -1.155420 2.112945 1.033729 15 1 0 -1.352014 2.112545 -0.758878 16 1 0 0.533745 -1.445756 -1.449613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334386 0.000000 3 C 2.465003 1.470078 0.000000 4 C 3.645035 2.465003 1.334386 0.000000 5 C 3.961391 3.617836 3.364578 3.309817 0.000000 6 C 3.309791 3.364624 3.617877 3.961487 1.327449 7 H 2.120102 1.093211 2.178957 2.713672 4.054469 8 H 1.080564 2.133317 2.755263 4.021688 4.045849 9 H 1.080144 2.126747 3.463273 4.557004 4.607907 10 H 4.021689 2.755264 2.133317 1.080564 3.401865 11 H 4.557004 3.463273 2.126747 1.080144 3.727780 12 H 4.518977 3.905513 3.607751 3.176626 1.081292 13 H 4.369412 4.046877 3.449304 3.380228 1.081287 14 H 3.380190 3.449339 4.046905 4.369489 2.125013 15 H 3.176695 3.607881 3.905631 4.519128 2.125020 16 H 2.713671 2.178957 1.093211 2.120102 3.822493 6 7 8 9 10 6 C 0.000000 7 H 3.822591 0.000000 8 H 3.401774 3.102538 0.000000 9 H 3.727758 2.494223 1.802777 0.000000 10 H 4.045994 2.590237 4.604081 4.767220 0.000000 11 H 4.607988 3.782800 4.767220 5.529828 1.802777 12 H 2.125020 4.085852 4.799184 5.128989 2.962797 13 H 2.125013 4.656693 4.229686 5.159807 3.731666 14 H 1.081287 3.637061 3.731571 3.517913 4.229814 15 H 1.081292 4.267688 2.962794 3.562010 4.799370 16 H 4.054454 3.089127 2.590236 3.782799 3.102538 11 12 13 14 15 11 H 0.000000 12 H 3.561948 0.000000 13 H 3.517949 1.803355 0.000000 14 H 5.159871 2.521007 3.099601 0.000000 15 H 5.129121 3.099613 2.521007 1.803355 0.000000 16 H 2.494223 4.267526 3.636966 4.656674 4.085915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5134928 2.4381990 1.5755624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8436169002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 -0.000048 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) = 0.713216755638E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.73D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-06 Max=2.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.58D-08 Max=5.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.03D-08 Max=5.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=7.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019207 -0.000515679 -0.000014292 2 6 -0.000068482 -0.000017537 -0.000012738 3 6 0.000068491 -0.000017474 0.000012754 4 6 -0.000018877 -0.000515665 0.000014288 5 6 -0.000003559 0.000533720 -0.000026778 6 6 0.000003219 0.000533713 0.000026766 7 1 -0.000006065 0.000040156 -0.000035087 8 1 0.000003064 -0.000088367 0.000034638 9 1 0.000000452 -0.000044027 -0.000002587 10 1 -0.000003008 -0.000088368 -0.000034649 11 1 -0.000000423 -0.000044024 0.000002587 12 1 0.000001949 0.000046472 -0.000004814 13 1 -0.000003799 0.000045224 -0.000003497 14 1 0.000003770 0.000045213 0.000003496 15 1 -0.000001979 0.000046480 0.000004813 16 1 0.000006039 0.000040163 0.000035098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533720 RMS 0.000154829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 63 Maximum DWI gradient std dev = 0.045524612 at pt 192 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 9.67107 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816051 -0.991375 -0.173818 2 6 0 -0.627372 -1.233571 0.382176 3 6 0 0.628214 -1.233133 -0.382201 4 6 0 1.816735 -0.990201 0.173809 5 6 0 0.658938 2.134680 -0.073195 6 6 0 -0.660403 2.134272 0.073226 7 1 0 -0.530194 -1.433812 1.452522 8 1 0 -1.956299 -0.781562 -1.224495 9 1 0 -2.738832 -0.978944 0.387491 10 1 0 1.956847 -0.780376 1.224503 11 1 0 2.739508 -0.977127 -0.387498 12 1 0 1.351551 2.130217 0.757154 13 1 0 1.152609 2.130759 -1.035209 14 1 0 -1.154071 2.129981 1.035241 15 1 0 -1.353014 2.129447 -0.757123 16 1 0 0.531167 -1.433357 -1.452563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334446 0.000000 3 C 2.465016 1.469956 0.000000 4 C 3.649381 2.465016 1.334446 0.000000 5 C 3.988472 3.634153 3.382099 3.341615 0.000000 6 C 3.341590 3.382146 3.634193 3.988566 1.327440 7 H 2.119944 1.093244 2.179081 2.709238 4.059062 8 H 1.080562 2.133483 2.755555 4.029215 4.082820 9 H 1.080161 2.126765 3.463242 4.560590 4.631601 10 H 4.029216 2.755556 2.133483 1.080562 3.444726 11 H 4.560590 3.463242 2.126765 1.080161 3.756448 12 H 4.543649 3.920691 3.624013 3.208380 1.081302 13 H 4.393479 4.061531 3.466580 3.412211 1.081295 14 H 3.412169 3.466610 4.061553 4.393551 2.125006 15 H 3.208454 3.624148 3.920813 4.543803 2.125025 16 H 2.709238 2.179081 1.093244 2.119944 3.827515 6 7 8 9 10 6 C 0.000000 7 H 3.827615 0.000000 8 H 3.444636 3.102520 0.000000 9 H 3.756428 2.493849 1.802725 0.000000 10 H 4.082965 2.581539 4.616308 4.773827 0.000000 11 H 4.631680 3.779575 4.773826 5.532886 1.802725 12 H 2.125025 4.089842 4.831901 5.151192 3.009377 13 H 2.125006 4.661202 4.264123 5.180506 3.771976 14 H 1.081295 3.641973 3.771877 3.549150 4.264247 15 H 1.081301 4.272749 3.009379 3.590645 4.832089 16 H 4.059045 3.092896 2.581538 3.779575 3.102520 11 12 13 14 15 11 H 0.000000 12 H 3.590577 0.000000 13 H 3.549188 1.803370 0.000000 14 H 5.180566 2.521006 3.099602 0.000000 15 H 5.151326 3.099630 2.521007 1.803370 0.000000 16 H 2.493848 4.272581 3.641882 4.661177 4.089908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5068236 2.4038567 1.5603820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6288092685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000048 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) = 0.712416950455E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.72D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.80D-07 Max=2.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.62D-08 Max=5.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.02D-08 Max=5.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037839 -0.000466003 -0.000007296 2 6 -0.000081024 0.000006460 -0.000019375 3 6 0.000081014 0.000006532 0.000019393 4 6 -0.000037536 -0.000466008 0.000007293 5 6 -0.000003443 0.000462076 -0.000024453 6 6 0.000003147 0.000462071 0.000024439 7 1 -0.000008618 0.000040622 -0.000041404 8 1 0.000006954 -0.000082773 0.000041748 9 1 0.000001530 -0.000039698 -0.000002688 10 1 -0.000006900 -0.000082777 -0.000041755 11 1 -0.000001504 -0.000039694 0.000002688 12 1 0.000001748 0.000040204 -0.000004494 13 1 -0.000003509 0.000039077 -0.000003104 14 1 0.000003484 0.000039068 0.000003103 15 1 -0.000001774 0.000040213 0.000004493 16 1 0.000008591 0.000040631 0.000041412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466008 RMS 0.000137930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 63 Maximum DWI gradient std dev = 0.057927334 at pt 191 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 9.91905 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818098 -1.007757 -0.175030 2 6 0 -0.626963 -1.233618 0.382731 3 6 0 0.627805 -1.233179 -0.382756 4 6 0 1.818792 -1.006582 0.175022 5 6 0 0.658830 2.151163 -0.074078 6 6 0 -0.660305 2.150755 0.074109 7 1 0 -0.527673 -1.419973 1.455423 8 1 0 -1.961206 -0.812196 -1.228068 9 1 0 -2.740421 -0.995950 0.387076 10 1 0 1.961773 -0.811008 1.228075 11 1 0 2.741108 -0.994129 -0.387084 12 1 0 1.352565 2.146744 0.755346 13 1 0 1.151207 2.147383 -1.036764 14 1 0 -1.152680 2.146600 1.036795 15 1 0 -1.354038 2.145977 -0.755315 16 1 0 0.528636 -1.419516 -1.455463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334508 0.000000 3 C 2.465037 1.469834 0.000000 4 C 3.653698 2.465037 1.334508 0.000000 5 C 4.015487 3.649477 3.398531 3.373265 0.000000 6 C 3.373240 3.398579 3.649515 4.015580 1.327432 7 H 2.119787 1.093277 2.179202 2.704851 4.062040 8 H 1.080562 2.133653 2.755859 4.036686 4.120409 9 H 1.080178 2.126785 3.463217 4.564155 4.655308 10 H 4.036687 2.755859 2.133653 1.080562 3.488226 11 H 4.564155 3.463217 2.126784 1.080178 3.785065 12 H 4.568323 3.935000 3.639290 3.240001 1.081311 13 H 4.417495 4.075294 3.482797 3.444065 1.081302 14 H 3.444019 3.482823 4.075311 4.417562 2.125000 15 H 3.240080 3.639430 3.935124 4.568479 2.125029 16 H 2.704850 2.179202 1.093278 2.119787 3.830786 6 7 8 9 10 6 C 0.000000 7 H 3.830889 0.000000 8 H 3.488135 3.102505 0.000000 9 H 3.785047 2.493475 1.802674 0.000000 10 H 4.120555 2.572910 4.628435 4.780389 0.000000 11 H 4.655384 3.776387 4.780388 5.535927 1.802674 12 H 2.125029 4.092294 4.865217 5.173460 3.056616 13 H 2.125001 4.664296 4.299164 5.201214 3.812950 14 H 1.081302 3.645041 3.812846 3.580318 4.299285 15 H 1.081311 4.276241 3.056621 3.619229 4.865409 16 H 4.062020 3.096618 2.572909 3.776387 3.102505 11 12 13 14 15 11 H 0.000000 12 H 3.619154 0.000000 13 H 3.580358 1.803387 0.000000 14 H 5.201268 2.521005 3.099604 0.000000 15 H 5.173595 3.099645 2.521006 1.803387 0.000000 16 H 2.493475 4.276066 3.644952 4.664264 4.092360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5002174 2.3710126 1.5457257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4214027038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000048 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) = 0.711706537344E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.71D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.95D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.79D-07 Max=2.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=5.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.01D-08 Max=5.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=7.99D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056613 -0.000422581 -0.000000306 2 6 -0.000094046 0.000025384 -0.000026102 3 6 0.000094032 0.000025461 0.000026118 4 6 -0.000056345 -0.000422598 0.000000305 5 6 -0.000003341 0.000401381 -0.000022311 6 6 0.000003084 0.000401379 0.000022296 7 1 -0.000011195 0.000040612 -0.000047806 8 1 0.000010865 -0.000077587 0.000048912 9 1 0.000002620 -0.000035964 -0.000002784 10 1 -0.000010817 -0.000077592 -0.000048928 11 1 -0.000002596 -0.000035963 0.000002785 12 1 0.000001564 0.000034842 -0.000004194 13 1 -0.000003243 0.000033882 -0.000002747 14 1 0.000003221 0.000033872 0.000002745 15 1 -0.000001586 0.000034853 0.000004193 16 1 0.000011171 0.000040619 0.000047823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422598 RMS 0.000124140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 87 Maximum DWI gradient std dev = 0.072621681 at pt 191 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 10.16703 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820099 -1.024337 -0.176230 2 6 0 -0.626570 -1.233004 0.383260 3 6 0 0.627412 -1.232564 -0.383284 4 6 0 1.820805 -1.023160 0.176222 5 6 0 0.658719 2.167236 -0.074984 6 6 0 -0.660205 2.166828 0.075014 7 1 0 -0.525240 -1.404767 1.458229 8 1 0 -1.965992 -0.843795 -1.231567 9 1 0 -2.741985 -1.013199 0.386639 10 1 0 1.966580 -0.842604 1.231572 11 1 0 2.742682 -1.011376 -0.386647 12 1 0 1.353601 2.162884 0.753493 13 1 0 1.149770 2.163588 -1.038355 14 1 0 -1.151254 2.162799 1.038385 15 1 0 -1.355084 2.162123 -0.753462 16 1 0 0.526194 -1.404311 -1.458266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334572 0.000000 3 C 2.465064 1.469715 0.000000 4 C 3.657924 2.465065 1.334572 0.000000 5 C 4.042392 3.663821 3.413894 3.404728 0.000000 6 C 3.404705 3.413942 3.663859 4.042483 1.327425 7 H 2.119633 1.093310 2.179319 2.700573 4.063459 8 H 1.080562 2.133823 2.756169 4.043992 4.158497 9 H 1.080194 2.126806 3.463198 4.567650 4.679001 10 H 4.043992 2.756170 2.133823 1.080562 3.532241 11 H 4.567650 3.463198 2.126806 1.080194 3.813609 12 H 4.592945 3.948443 3.653585 3.271452 1.081320 13 H 4.441425 4.088179 3.497974 3.475751 1.081309 14 H 3.475699 3.497993 4.088189 4.441485 2.124996 15 H 3.271539 3.653732 3.948573 4.593105 2.125032 16 H 2.700572 2.179319 1.093311 2.119633 3.832360 6 7 8 9 10 6 C 0.000000 7 H 3.832465 0.000000 8 H 3.532150 3.102491 0.000000 9 H 3.813593 2.493108 1.802624 0.000000 10 H 4.158642 2.564482 4.640278 4.786815 0.000000 11 H 4.679076 3.773280 4.786814 5.538913 1.802624 12 H 2.125032 4.093266 4.899008 5.195759 3.104394 13 H 2.124996 4.666020 4.334704 5.221910 3.854469 14 H 1.081309 3.646325 3.854360 3.611393 4.334819 15 H 1.081320 4.278191 3.104406 3.647738 4.899204 16 H 4.063437 3.100235 2.564481 3.773280 3.102492 11 12 13 14 15 11 H 0.000000 12 H 3.647656 0.000000 13 H 3.611438 1.803404 0.000000 14 H 5.221958 2.521004 3.099606 0.000000 15 H 5.195897 3.099660 2.521004 1.803404 0.000000 16 H 2.493107 4.278009 3.646241 4.665980 4.093337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4937686 2.3395944 1.5315873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2214574370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000053 0.000000 Rot= 1.000000 0.000000 -0.000048 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) = 0.711072833612E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.70D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.94D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.68D-08 Max=5.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=1.00D-08 Max=5.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075083 -0.000383808 0.000006574 2 6 -0.000107007 0.000039343 -0.000032730 3 6 0.000106971 0.000039431 0.000032747 4 6 -0.000074826 -0.000383845 -0.000006574 5 6 -0.000003247 0.000349905 -0.000020329 6 6 0.000003021 0.000349902 0.000020312 7 1 -0.000013723 0.000039998 -0.000054019 8 1 0.000014704 -0.000072540 0.000055834 9 1 0.000003702 -0.000032675 -0.000002860 10 1 -0.000014656 -0.000072550 -0.000055837 11 1 -0.000003680 -0.000032672 0.000002860 12 1 0.000001393 0.000030267 -0.000003911 13 1 -0.000002997 0.000029482 -0.000002420 14 1 0.000002978 0.000029475 0.000002419 15 1 -0.000001412 0.000030275 0.000003909 16 1 0.000013696 0.000040011 0.000054024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383845 RMS 0.000112938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 95 Maximum DWI gradient std dev = 0.089423057 at pt 190 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24798 NET REACTION COORDINATE UP TO THIS POINT = 10.41501 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822023 -1.041086 -0.177404 2 6 0 -0.626202 -1.231782 0.383753 3 6 0 0.627043 -1.231341 -0.383776 4 6 0 1.822739 -1.039907 0.177395 5 6 0 0.658605 2.182921 -0.075908 6 6 0 -0.660101 2.182513 0.075938 7 1 0 -0.522940 -1.388337 1.460891 8 1 0 -1.970575 -0.876235 -1.234935 9 1 0 -2.743499 -1.030674 0.386179 10 1 0 1.971184 -0.875044 1.234940 11 1 0 2.744208 -1.028848 -0.386187 12 1 0 1.354655 2.178655 0.751601 13 1 0 1.148304 2.179395 -1.039975 14 1 0 -1.149797 2.178603 1.040005 15 1 0 -1.356148 2.177898 -0.751571 16 1 0 0.523883 -1.387877 -1.460926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334635 0.000000 3 C 2.465098 1.469600 0.000000 4 C 3.661990 2.465098 1.334635 0.000000 5 C 4.069156 3.677256 3.428260 3.435985 0.000000 6 C 3.435962 3.428310 3.677292 4.069247 1.327419 7 H 2.119483 1.093342 2.179427 2.696474 4.063457 8 H 1.080563 2.133988 2.756481 4.051012 4.196947 9 H 1.080210 2.126829 3.463185 4.571018 4.702662 10 H 4.051012 2.756482 2.133988 1.080563 3.576637 11 H 4.571018 3.463185 2.126829 1.080210 3.842066 12 H 4.617473 3.961084 3.666957 3.302720 1.081330 13 H 4.465240 4.100244 3.512183 3.507244 1.081315 14 H 3.507188 3.512199 4.100248 4.465296 2.124993 15 H 3.302811 3.667110 3.961215 4.617637 2.125035 16 H 2.696474 2.179427 1.093342 2.119483 3.832366 6 7 8 9 10 6 C 0.000000 7 H 3.832476 0.000000 8 H 3.576544 3.102478 0.000000 9 H 3.842053 2.492752 1.802575 0.000000 10 H 4.197094 2.556399 4.651639 4.793000 0.000000 11 H 4.702735 3.770303 4.792999 5.541795 1.802575 12 H 2.125035 4.092907 4.933136 5.218064 3.152587 13 H 2.124993 4.666486 4.370616 5.242575 3.896404 14 H 1.081315 3.645978 3.896288 3.642367 4.370730 15 H 1.081330 4.278697 3.152600 3.676160 4.933337 16 H 4.063429 3.103684 2.556398 3.770303 3.102478 11 12 13 14 15 11 H 0.000000 12 H 3.676071 0.000000 13 H 3.642413 1.803420 0.000000 14 H 5.242618 2.521003 3.099610 0.000000 15 H 5.218203 3.099674 2.521003 1.803420 0.000000 16 H 2.492752 4.278506 3.645893 4.666438 4.092976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4875821 2.3094848 1.5179414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0287538750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000078 0.000000 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.710505944628E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.68D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.93D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.75D-07 Max=2.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.71D-08 Max=5.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.89D-09 Max=5.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092618 -0.000348332 0.000013183 2 6 -0.000119221 0.000048536 -0.000039027 3 6 0.000119207 0.000048624 0.000039043 4 6 -0.000092411 -0.000348369 -0.000013183 5 6 -0.000003155 0.000306073 -0.000018487 6 6 0.000002957 0.000306078 0.000018470 7 1 -0.000016098 0.000038715 -0.000059702 8 1 0.000018335 -0.000067428 0.000062151 9 1 0.000004747 -0.000029695 -0.000002900 10 1 -0.000018299 -0.000067439 -0.000062181 11 1 -0.000004726 -0.000029695 0.000002903 12 1 0.000001231 0.000026352 -0.000003642 13 1 -0.000002769 0.000025750 -0.000002121 14 1 0.000002752 0.000025737 0.000002120 15 1 -0.000001248 0.000026366 0.000003640 16 1 0.000016078 0.000038728 0.000059735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348369 RMS 0.000103798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 15 Maximum DWI gradient std dev = 0.108021401 at pt 189 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 10.66300 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823833 -1.057970 -0.178537 2 6 0 -0.625864 -1.230036 0.384200 3 6 0 0.626704 -1.229595 -0.384222 4 6 0 1.824560 -1.056789 0.178529 5 6 0 0.658488 2.198263 -0.076848 6 6 0 -0.659994 2.197855 0.076877 7 1 0 -0.520815 -1.370871 1.463363 8 1 0 -1.974869 -0.909370 -1.238123 9 1 0 -2.744940 -1.048350 0.385693 10 1 0 1.975499 -0.908175 1.238126 11 1 0 2.745660 -1.046520 -0.385702 12 1 0 1.355723 2.194091 0.749675 13 1 0 1.146811 2.194857 -1.041620 14 1 0 -1.148314 2.194054 1.041649 15 1 0 -1.357227 2.193345 -0.749646 16 1 0 0.521747 -1.370413 -1.463397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334695 0.000000 3 C 2.465136 1.469490 0.000000 4 C 3.665825 2.465136 1.334695 0.000000 5 C 4.095768 3.689900 3.441759 3.467031 0.000000 6 C 3.467010 3.441810 3.689935 4.095858 1.327413 7 H 2.119340 1.093372 2.179526 2.692626 4.062232 8 H 1.080563 2.134144 2.756786 4.057622 4.235624 9 H 1.080225 2.126851 3.463178 4.574202 4.726284 10 H 4.057622 2.756787 2.134144 1.080563 3.621275 11 H 4.574202 3.463178 2.126851 1.080225 3.870439 12 H 4.641881 3.973022 3.679513 3.333802 1.081340 13 H 4.488933 4.111597 3.525557 3.538546 1.081321 14 H 3.538480 3.525562 4.111590 4.488980 2.124991 15 H 3.333907 3.679679 3.973165 4.642052 2.125038 16 H 2.692626 2.179526 1.093372 2.119340 3.831013 6 7 8 9 10 6 C 0.000000 7 H 3.831126 0.000000 8 H 3.621183 3.102464 0.000000 9 H 3.870428 2.492413 1.802527 0.000000 10 H 4.235770 2.548804 4.662318 4.798837 0.000000 11 H 4.726355 3.767507 4.798836 5.544524 1.802527 12 H 2.125038 4.091418 4.967459 5.240357 3.201056 13 H 2.124991 4.665869 4.406781 5.263206 3.938626 14 H 1.081321 3.644214 3.938501 3.673238 4.406885 15 H 1.081339 4.277924 3.201083 3.704501 4.967668 16 H 4.062203 3.106905 2.548803 3.767506 3.102464 11 12 13 14 15 11 H 0.000000 12 H 3.704398 0.000000 13 H 3.673292 1.803437 0.000000 14 H 5.263239 2.521002 3.099614 0.000000 15 H 5.240502 3.099688 2.521003 1.803437 0.000000 16 H 2.492413 4.277720 3.644139 4.665810 4.091498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4817649 2.2805266 1.5047433 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8427828516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000100 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.709998393452E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.67D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.65D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.92D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.73D-07 Max=2.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.74D-08 Max=5.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.77D-09 Max=5.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108626 -0.000315053 0.000019343 2 6 -0.000130161 0.000053266 -0.000044738 3 6 0.000130108 0.000053375 0.000044751 4 6 -0.000108405 -0.000315120 -0.000019337 5 6 -0.000003066 0.000268508 -0.000016772 6 6 0.000002892 0.000268500 0.000016751 7 1 -0.000018234 0.000036732 -0.000064624 8 1 0.000021642 -0.000062104 0.000067614 9 1 0.000005720 -0.000026919 -0.000002903 10 1 -0.000021599 -0.000062116 -0.000067613 11 1 -0.000005701 -0.000026919 0.000002902 12 1 0.000001077 0.000022999 -0.000003386 13 1 -0.000002556 0.000022554 -0.000001844 14 1 0.000002542 0.000022539 0.000001844 15 1 -0.000001092 0.000023013 0.000003385 16 1 0.000018208 0.000036745 0.000064626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315120 RMS 0.000096215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 7 Maximum DWI gradient std dev = 0.128100021 at pt 188 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 10.91099 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825498 -1.074957 -0.179617 2 6 0 -0.625565 -1.227877 0.384593 3 6 0 0.626404 -1.227434 -0.384614 4 6 0 1.826236 -1.073775 0.179609 5 6 0 0.658368 2.213332 -0.077804 6 6 0 -0.659884 2.212924 0.077831 7 1 0 -0.518906 -1.352611 1.465605 8 1 0 -1.978794 -0.943029 -1.241083 9 1 0 -2.746282 -1.066195 0.385181 10 1 0 1.979446 -0.941836 1.241086 11 1 0 2.747014 -1.064361 -0.385189 12 1 0 1.356807 2.209260 0.747717 13 1 0 1.145292 2.210040 -1.043289 14 1 0 -1.146806 2.209225 1.043317 15 1 0 -1.358320 2.208524 -0.747689 16 1 0 0.519826 -1.352147 -1.465636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334750 0.000000 3 C 2.465177 1.469389 0.000000 4 C 3.669361 2.465177 1.334750 0.000000 5 C 4.122233 3.701921 3.454566 3.497892 0.000000 6 C 3.497870 3.454618 3.701952 4.122322 1.327408 7 H 2.119205 1.093399 2.179612 2.689094 4.060053 8 H 1.080562 2.134288 2.757078 4.063707 4.274396 9 H 1.080239 2.126871 3.463176 4.577143 4.749873 10 H 4.063707 2.757079 2.134289 1.080562 3.666034 11 H 4.577143 3.463176 2.126871 1.080239 3.898743 12 H 4.666165 3.984415 3.691412 3.364733 1.081349 13 H 4.512508 4.122384 3.538266 3.569678 1.081327 14 H 3.569599 3.538259 4.122363 4.512544 2.124990 15 H 3.364849 3.691591 3.984565 4.666344 2.125042 16 H 2.689093 2.179612 1.093399 2.119205 3.828565 6 7 8 9 10 6 C 0.000000 7 H 3.828684 0.000000 8 H 3.665937 3.102449 0.000000 9 H 3.898735 2.492099 1.802482 0.000000 10 H 4.274545 2.541831 4.672133 4.804221 0.000000 11 H 4.749941 3.764937 4.804220 5.547051 1.802482 12 H 2.125042 4.089081 5.001848 5.262639 3.249692 13 H 2.124990 4.664395 4.443071 5.283804 3.981018 14 H 1.081327 3.641326 3.980878 3.704030 4.443169 15 H 1.081349 4.276093 3.249725 3.732776 5.002067 16 H 4.060016 3.109845 2.541830 3.764937 3.102449 11 12 13 14 15 11 H 0.000000 12 H 3.732660 0.000000 13 H 3.704094 1.803452 0.000000 14 H 5.283827 2.521003 3.099619 0.000000 15 H 5.262789 3.099702 2.521003 1.803453 0.000000 16 H 2.492098 4.275872 3.641258 4.664319 4.089163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4764169 2.2525308 1.4919306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6627613330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000118 0.000000 Rot= 1.000000 0.000000 -0.000043 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) = 0.709544686767E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.66D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.64D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.92D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.71D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.77D-08 Max=6.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.66D-09 Max=5.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122408 -0.000283204 0.000024841 2 6 -0.000139158 0.000053982 -0.000049623 3 6 0.000139157 0.000054078 0.000049641 4 6 -0.000122256 -0.000283262 -0.000024841 5 6 -0.000002983 0.000235977 -0.000015165 6 6 0.000002830 0.000235999 0.000015144 7 1 -0.000020027 0.000034076 -0.000068485 8 1 0.000024476 -0.000056495 0.000071910 9 1 0.000006585 -0.000024264 -0.000002858 10 1 -0.000024451 -0.000056510 -0.000071952 11 1 -0.000006567 -0.000024266 0.000002863 12 1 0.000000928 0.000020100 -0.000003145 13 1 -0.000002358 0.000019795 -0.000001587 14 1 0.000002345 0.000019778 0.000001585 15 1 -0.000000941 0.000020123 0.000003144 16 1 0.000020013 0.000034093 0.000068528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283262 RMS 0.000089711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 13 Maximum DWI gradient std dev = 0.149481039 at pt 140 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 11.15899 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826988 -1.092016 -0.180635 2 6 0 -0.625310 -1.225432 0.384922 3 6 0 0.626147 -1.224989 -0.384942 4 6 0 1.827737 -1.090832 0.180627 5 6 0 0.658246 2.228214 -0.078776 6 6 0 -0.659772 2.227808 0.078802 7 1 0 -0.517246 -1.333816 1.467581 8 1 0 -1.982280 -0.977041 -1.243779 9 1 0 -2.747503 -1.084173 0.384639 10 1 0 1.982955 -0.975844 1.243780 11 1 0 2.748247 -1.082337 -0.384647 12 1 0 1.357906 2.224241 0.745723 13 1 0 1.143747 2.225034 -1.044984 14 1 0 -1.145270 2.224204 1.045010 15 1 0 -1.359429 2.223527 -0.745697 16 1 0 0.518154 -1.333352 -1.467609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334798 0.000000 3 C 2.465217 1.469298 0.000000 4 C 3.672537 2.465217 1.334798 0.000000 5 C 4.148577 3.713516 3.466898 3.528607 0.000000 6 C 3.528588 3.466953 3.713549 4.148667 1.327404 7 H 2.119081 1.093423 2.179686 2.685933 4.057223 8 H 1.080560 2.134417 2.757349 4.069166 4.313151 9 H 1.080252 2.126889 3.463178 4.579791 4.773446 10 H 4.069167 2.757350 2.134417 1.080560 3.710795 11 H 4.579791 3.463178 2.126889 1.080252 3.927010 12 H 4.690336 3.995443 3.702844 3.395553 1.081359 13 H 4.535988 4.132784 3.550524 3.600684 1.081332 14 H 3.600592 3.550501 4.132748 4.536010 2.124990 15 H 3.395693 3.703046 3.995612 4.690531 2.125046 16 H 2.685933 2.179686 1.093423 2.119081 3.825342 6 7 8 9 10 6 C 0.000000 7 H 3.825465 0.000000 8 H 3.710701 3.102432 0.000000 9 H 3.927006 2.491813 1.802439 0.000000 10 H 4.313300 2.535594 4.680923 4.809064 0.000000 11 H 4.773513 3.762636 4.809063 5.549331 1.802439 12 H 2.125046 4.086201 5.036186 5.284919 3.298377 13 H 2.124990 4.662326 4.479380 5.304385 4.023472 14 H 1.081332 3.637648 4.023321 3.734782 4.479465 15 H 1.081359 4.273471 3.298434 3.761022 5.036420 16 H 4.057186 3.112458 2.535593 3.762636 3.102432 11 12 13 14 15 11 H 0.000000 12 H 3.760883 0.000000 13 H 3.734858 1.803468 0.000000 14 H 5.304395 2.521004 3.099625 0.000000 15 H 5.285082 3.099717 2.521005 1.803468 0.000000 16 H 2.491812 4.273230 3.637594 4.662236 4.086302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4716248 2.2252857 1.4794269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4876678245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000131 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709140857200E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.65D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.62D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.91D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=2.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.79D-08 Max=6.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.55D-09 Max=5.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133494 -0.000252215 0.000029505 2 6 -0.000145820 0.000051167 -0.000053476 3 6 0.000145760 0.000051295 0.000053487 4 6 -0.000133306 -0.000252306 -0.000029492 5 6 -0.000002908 0.000207514 -0.000013660 6 6 0.000002772 0.000207506 0.000013634 7 1 -0.000021419 0.000030826 -0.000071179 8 1 0.000026752 -0.000050589 0.000074930 9 1 0.000007303 -0.000021679 -0.000002780 10 1 -0.000026715 -0.000050607 -0.000074926 11 1 -0.000007287 -0.000021679 0.000002779 12 1 0.000000781 0.000017573 -0.000002919 13 1 -0.000002174 0.000017389 -0.000001343 14 1 0.000002163 0.000017358 0.000001342 15 1 -0.000000792 0.000017605 0.000002918 16 1 0.000021395 0.000030842 0.000071178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252306 RMS 0.000083869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 21 Maximum DWI gradient std dev = 0.171813360 at pt 279 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 11.40699 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828279 -1.109115 -0.181584 2 6 0 -0.625104 -1.222852 0.385183 3 6 0 0.625939 -1.222405 -0.385201 4 6 0 1.829039 -1.107931 0.181577 5 6 0 0.658120 2.243017 -0.079768 6 6 0 -0.659655 2.242610 0.079792 7 1 0 -0.515865 -1.314793 1.469263 8 1 0 -1.985272 -1.011207 -1.246183 9 1 0 -2.748585 -1.102246 0.384065 10 1 0 1.985969 -1.010019 1.246185 11 1 0 2.749341 -1.100405 -0.384073 12 1 0 1.359024 2.239136 0.743687 13 1 0 1.142168 2.239955 -1.046711 14 1 0 -1.143701 2.239088 1.046735 15 1 0 -1.360557 2.238456 -0.743663 16 1 0 0.516760 -1.314317 -1.469290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334837 0.000000 3 C 2.465255 1.469218 0.000000 4 C 3.675305 2.465255 1.334838 0.000000 5 C 4.174846 3.724928 3.479005 3.559243 0.000000 6 C 3.559222 3.479063 3.724956 4.174935 1.327400 7 H 2.118969 1.093443 2.179745 2.683190 4.054103 8 H 1.080557 2.134527 2.757593 4.073920 4.351784 9 H 1.080264 2.126904 3.463181 4.582105 4.797038 10 H 4.073921 2.757593 2.134527 1.080557 3.755473 11 H 4.582104 3.463181 2.126904 1.080264 3.955285 12 H 4.714426 4.006326 3.714036 3.426330 1.081369 13 H 4.559416 4.143019 3.562587 3.631642 1.081338 14 H 3.631512 3.562530 4.142946 4.559410 2.124990 15 H 3.426504 3.714275 4.006523 4.714648 2.125050 16 H 2.683189 2.179745 1.093443 2.118970 3.821699 6 7 8 9 10 6 C 0.000000 7 H 3.821835 0.000000 8 H 3.755369 3.102413 0.000000 9 H 3.955284 2.491560 1.802400 0.000000 10 H 4.351941 2.530183 4.688565 4.813290 0.000000 11 H 4.797101 3.760636 4.813288 5.551327 1.802400 12 H 2.125050 4.083146 5.070368 5.307223 3.347024 13 H 2.124990 4.659983 4.515609 5.324979 4.065920 14 H 1.081338 3.633562 4.065726 3.765541 4.515674 15 H 1.081369 4.270378 3.347105 3.789286 5.070633 16 H 4.054052 3.114709 2.530181 3.760636 3.102414 11 12 13 14 15 11 H 0.000000 12 H 3.789110 0.000000 13 H 3.765648 1.803483 0.000000 14 H 5.324960 2.521006 3.099631 0.000000 15 H 5.307407 3.099732 2.521007 1.803483 0.000000 16 H 2.491560 4.270094 3.633533 4.659850 4.083266 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4674580 2.1985652 1.4671442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3162773103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\jr3915\Desktop\TS lab\Exercise 1\cyclohexene IRC.chk" B after Tr= 0.000000 -0.000139 0.000000 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708784019598E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.65D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.60D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.90D-06 Max=2.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.66D-07 Max=2.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.82D-08 Max=6.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.46D-09 Max=5.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141234 -0.000221845 0.000033133 2 6 -0.000149588 0.000045476 -0.000056088 3 6 0.000149634 0.000045582 0.000056107 4 6 -0.000141161 -0.000221917 -0.000033128 5 6 -0.000002848 0.000182217 -0.000012247 6 6 0.000002728 0.000182247 0.000012215 7 1 -0.000022313 0.000027088 -0.000072445 8 1 0.000028330 -0.000044437 0.000076408 9 1 0.000007842 -0.000019123 -0.000002661 10 1 -0.000028325 -0.000044453 -0.000076491 11 1 -0.000007826 -0.000019128 0.000002669 12 1 0.000000634 0.000015346 -0.000002710 13 1 -0.000002006 0.000015243 -0.000001109 14 1 0.000001995 0.000015205 0.000001107 15 1 -0.000000642 0.000015391 0.000002709 16 1 0.000022313 0.000027106 0.000072531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221917 RMS 0.000078331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 27 Maximum DWI gradient std dev = 0.195315948 at pt 277 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24800 NET REACTION COORDINATE UP TO THIS POINT = 11.65500 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001347 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.137331 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06645 -11.65500 2 -0.06642 -11.40699 3 -0.06638 -11.15899 4 -0.06633 -10.91099 5 -0.06628 -10.66300 6 -0.06622 -10.41501 7 -0.06616 -10.16703 8 -0.06609 -9.91905 9 -0.06601 -9.67107 10 -0.06592 -9.42309 11 -0.06582 -9.17511 12 -0.06570 -8.92712 13 -0.06556 -8.67912 14 -0.06541 -8.43112 15 -0.06523 -8.18312 16 -0.06502 -7.93511 17 -0.06479 -7.68711 18 -0.06451 -7.43910 19 -0.06420 -7.19109 20 -0.06383 -6.94308 21 -0.06342 -6.69508 22 -0.06294 -6.44707 23 -0.06239 -6.19907 24 -0.06176 -5.95107 25 -0.06105 -5.70308 26 -0.06023 -5.45509 27 -0.05931 -5.20710 28 -0.05826 -4.95911 29 -0.05706 -4.71113 30 -0.05571 -4.46314 31 -0.05419 -4.21514 32 -0.05248 -3.96715 33 -0.05057 -3.71915 34 -0.04844 -3.47115 35 -0.04607 -3.22315 36 -0.04345 -2.97516 37 -0.04057 -2.72717 38 -0.03742 -2.47918 39 -0.03398 -2.23121 40 -0.03026 -1.98324 41 -0.02627 -1.73530 42 -0.02201 -1.48737 43 -0.01754 -1.23947 44 -0.01295 -0.99159 45 -0.00842 -0.74373 46 -0.00431 -0.49586 47 -0.00121 -0.24798 48 0.00000 0.00000 49 -0.00134 0.24803 50 -0.00513 0.49598 51 -0.01066 0.74392 52 -0.01718 0.99187 53 -0.02415 1.23981 54 -0.03118 1.48775 55 -0.03798 1.73571 56 -0.04428 1.98367 57 -0.04983 2.23163 58 -0.05437 2.47958 59 -0.05765 2.72746 60 -0.05939 2.97454 61 -0.05975 3.17155 62 -0.05992 3.41788 63 -0.06008 3.66585 64 -0.06022 3.91383 65 -0.06032 4.16182 66 -0.06039 4.40983 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828279 -1.109115 -0.181584 2 6 0 -0.625104 -1.222852 0.385183 3 6 0 0.625939 -1.222405 -0.385201 4 6 0 1.829039 -1.107931 0.181577 5 6 0 0.658120 2.243017 -0.079768 6 6 0 -0.659655 2.242610 0.079792 7 1 0 -0.515865 -1.314793 1.469263 8 1 0 -1.985272 -1.011207 -1.246183 9 1 0 -2.748585 -1.102246 0.384065 10 1 0 1.985969 -1.010019 1.246185 11 1 0 2.749341 -1.100405 -0.384073 12 1 0 1.359024 2.239136 0.743687 13 1 0 1.142168 2.239955 -1.046711 14 1 0 -1.143701 2.239088 1.046735 15 1 0 -1.360557 2.238456 -0.743663 16 1 0 0.516760 -1.314317 -1.469290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334837 0.000000 3 C 2.465255 1.469218 0.000000 4 C 3.675305 2.465255 1.334838 0.000000 5 C 4.174846 3.724928 3.479005 3.559243 0.000000 6 C 3.559222 3.479063 3.724956 4.174935 1.327400 7 H 2.118969 1.093443 2.179745 2.683190 4.054103 8 H 1.080557 2.134527 2.757593 4.073920 4.351784 9 H 1.080264 2.126904 3.463181 4.582105 4.797038 10 H 4.073921 2.757593 2.134527 1.080557 3.755473 11 H 4.582104 3.463181 2.126904 1.080264 3.955285 12 H 4.714426 4.006326 3.714036 3.426330 1.081369 13 H 4.559416 4.143019 3.562587 3.631642 1.081338 14 H 3.631512 3.562530 4.142946 4.559410 2.124990 15 H 3.426504 3.714275 4.006523 4.714648 2.125050 16 H 2.683189 2.179745 1.093443 2.118970 3.821699 6 7 8 9 10 6 C 0.000000 7 H 3.821835 0.000000 8 H 3.755369 3.102413 0.000000 9 H 3.955284 2.491560 1.802400 0.000000 10 H 4.351941 2.530183 4.688565 4.813290 0.000000 11 H 4.797101 3.760636 4.813288 5.551327 1.802400 12 H 2.125050 4.083146 5.070368 5.307223 3.347024 13 H 2.124990 4.659983 4.515609 5.324979 4.065920 14 H 1.081338 3.633562 4.065726 3.765541 4.515674 15 H 1.081369 4.270378 3.347105 3.789286 5.070633 16 H 4.054052 3.114709 2.530181 3.760636 3.102414 11 12 13 14 15 11 H 0.000000 12 H 3.789110 0.000000 13 H 3.765648 1.803483 0.000000 14 H 5.324960 2.521006 3.099631 0.000000 15 H 5.307407 3.099732 2.521007 1.803483 0.000000 16 H 2.491560 4.270094 3.633533 4.659850 4.083266 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4674580 2.1985652 1.4671442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03136 -0.98190 -0.95199 -0.77652 -0.75230 Alpha occ. eigenvalues -- -0.71514 -0.58433 -0.58280 -0.57666 -0.52666 Alpha occ. eigenvalues -- -0.49608 -0.48088 -0.43797 -0.43744 -0.43069 Alpha occ. eigenvalues -- -0.38527 -0.35044 Alpha virt. eigenvalues -- 0.01191 0.04826 0.07477 0.16195 0.19390 Alpha virt. eigenvalues -- 0.20536 0.21117 0.21433 0.21592 0.22033 Alpha virt. eigenvalues -- 0.23206 0.23594 0.23603 0.23692 0.24157 Alpha virt. eigenvalues -- 0.24337 0.24409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.340425 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.101713 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.101711 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.340428 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283870 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.283871 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.858218 0.000000 0.000000 0.000000 14 H 0.000000 0.858217 0.000000 0.000000 15 H 0.000000 0.000000 0.858094 0.000000 16 H 0.000000 0.000000 0.000000 0.858725 Mulliken charges: 1 1 C -0.340425 2 C -0.101713 3 C -0.101711 4 C -0.340428 5 C -0.283870 6 C -0.283871 7 H 0.141274 8 H 0.151016 9 H 0.150029 10 H 0.151016 11 H 0.150030 12 H 0.141907 13 H 0.141782 14 H 0.141783 15 H 0.141906 16 H 0.141275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039380 2 C 0.039561 3 C 0.039564 4 C -0.039383 5 C -0.000180 6 C -0.000182 APT charges: 1 1 C -0.340425 2 C -0.101713 3 C -0.101711 4 C -0.340428 5 C -0.283870 6 C -0.283871 7 H 0.141274 8 H 0.151016 9 H 0.150029 10 H 0.151016 11 H 0.150030 12 H 0.141907 13 H 0.141782 14 H 0.141783 15 H 0.141906 16 H 0.141275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039380 2 C 0.039561 3 C 0.039564 4 C -0.039383 5 C -0.000180 6 C -0.000182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0127 Z= 0.0000 Tot= 0.0127 N-N= 1.323162773103D+02 E-N=-2.227084427996D+02 KE=-2.078549755285D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.752 0.019 6.813 9.388 0.002 27.783 This type of calculation cannot be archived. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:52:53 2018.