Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97724 1.20638 -0.25662 C 1.41241 -0.00003 0.27758 H 1.30076 2.12578 0.19924 H 0.82326 1.27884 -1.31731 C 0.97721 -1.20635 -0.25676 H 1.80411 -0.00011 1.2796 H 1.30066 -2.12585 0.19896 H 0.82302 -1.27863 -1.31742 C -0.97721 -1.20635 0.25676 C -1.41241 -0.00003 -0.27758 H -1.30066 -2.12585 -0.19896 H -0.82302 -1.27863 1.31742 C -0.97724 1.20638 0.25662 H -1.80411 -0.00011 -1.2796 H -1.30076 2.12578 -0.19924 H -0.82326 1.27884 1.31731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977241 1.206379 -0.256622 2 6 0 1.412406 -0.000034 0.277584 3 1 0 1.300764 2.125784 0.199241 4 1 0 0.823264 1.278842 -1.317308 5 6 0 0.977205 -1.206350 -0.256756 6 1 0 1.804112 -0.000114 1.279604 7 1 0 1.300655 -2.125852 0.198956 8 1 0 0.823016 -1.278634 -1.317416 9 6 0 -0.977205 -1.206350 0.256756 10 6 0 -1.412406 -0.000034 -0.277584 11 1 0 -1.300656 -2.125852 -0.198956 12 1 0 -0.823016 -1.278634 1.317416 13 6 0 -0.977241 1.206379 0.256622 14 1 0 -1.804112 -0.000114 -1.279603 15 1 0 -1.300763 2.125784 -0.199241 16 1 0 -0.823263 1.278843 1.317308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389308 0.000000 3 H 1.076004 2.130189 0.000000 4 H 1.074251 2.127509 1.801454 0.000000 5 C 2.412729 1.389287 3.378719 2.706409 0.000000 6 H 2.121163 1.075861 2.437209 3.056427 2.121128 7 H 3.378744 2.130205 4.251636 3.757512 1.076001 8 H 2.706355 2.127492 3.757466 2.557476 1.074243 9 C 3.147170 2.676915 4.036777 3.448992 2.020746 10 C 2.676992 2.878849 3.479620 2.777548 2.676915 11 H 4.036818 3.479497 5.000236 4.165776 2.457127 12 H 3.448740 2.777261 4.165431 4.024014 2.392496 13 C 2.020747 2.676992 2.457215 2.392556 3.147170 14 H 3.199694 3.573628 4.043102 2.922371 3.199523 15 H 2.457214 3.479619 2.631868 2.545363 4.036776 16 H 2.392555 2.777547 2.545363 3.106807 3.448992 6 7 8 9 10 6 H 0.000000 7 H 2.437218 0.000000 8 H 3.056415 1.801472 0.000000 9 C 3.199523 2.457127 2.392496 0.000000 10 C 3.573629 3.479496 2.777261 1.389287 0.000000 11 H 4.042831 2.631569 2.545332 1.076001 2.130205 12 H 2.921959 2.545331 3.106728 1.074243 2.127492 13 C 3.199694 4.036818 3.448740 2.412729 1.389308 14 H 4.423666 4.042830 2.921959 2.121127 1.075860 15 H 4.043102 5.000235 4.165431 3.378719 2.130189 16 H 2.922371 4.165776 4.024015 2.706410 2.127509 11 12 13 14 15 11 H 0.000000 12 H 1.801472 0.000000 13 C 3.378744 2.706355 0.000000 14 H 2.437217 3.056415 2.121162 0.000000 15 H 4.251636 3.757466 1.076003 2.437208 0.000000 16 H 3.757514 2.557477 1.074251 3.056426 1.801454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895544 4.0334716 2.4711586 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7447577268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00060 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372892 0.438472 0.387630 0.397060 -0.112718 -0.042395 2 C 0.438472 5.303581 -0.044488 -0.049698 0.438496 0.407692 3 H 0.387630 -0.044488 0.471791 -0.024087 0.003382 -0.002380 4 H 0.397060 -0.049698 -0.024087 0.474377 0.000558 0.002274 5 C -0.112718 0.438496 0.003382 0.000558 5.372955 -0.042401 6 H -0.042395 0.407692 -0.002380 0.002274 -0.042401 0.468774 7 H 0.003382 -0.044484 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000559 -0.049699 -0.000042 0.001850 0.397064 0.002274 9 C -0.018447 -0.055778 0.000187 0.000460 0.093309 0.000218 10 C -0.055768 -0.052704 0.001084 -0.006374 -0.055778 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010549 -0.000016 12 H 0.000460 -0.006378 -0.000011 -0.000005 -0.020979 0.000397 13 C 0.093367 -0.055768 -0.010547 -0.020976 -0.018447 0.000219 14 H 0.000219 0.000010 -0.000016 0.000397 0.000218 0.000004 15 H -0.010547 0.001084 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020976 -0.006374 -0.000563 0.000957 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018447 -0.055768 0.000187 0.000460 2 C -0.044484 -0.049699 -0.055778 -0.052704 0.001084 -0.006378 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001850 0.000460 -0.006374 -0.000011 -0.000005 5 C 0.387631 0.397064 0.093309 -0.055778 -0.010549 -0.020979 6 H -0.002379 0.002274 0.000218 0.000010 -0.000016 0.000397 7 H 0.471772 -0.024083 -0.010549 0.001084 -0.000292 -0.000563 8 H -0.024083 0.474367 -0.020979 -0.006378 -0.000563 0.000958 9 C -0.010549 -0.020979 5.372955 0.438496 0.387631 0.397064 10 C 0.001084 -0.006378 0.438496 5.303581 -0.044484 -0.049699 11 H -0.000292 -0.000563 0.387631 -0.044484 0.471772 -0.024083 12 H -0.000563 0.000958 0.397064 -0.049699 -0.024083 0.474367 13 C 0.000187 0.000460 -0.112718 0.438472 0.003382 0.000559 14 H -0.000016 0.000397 -0.042401 0.407692 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003382 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000558 -0.049698 -0.000042 0.001850 13 14 15 16 1 C 0.093367 0.000219 -0.010547 -0.020976 2 C -0.055768 0.000010 0.001084 -0.006374 3 H -0.010547 -0.000016 -0.000291 -0.000563 4 H -0.020976 0.000397 -0.000563 0.000957 5 C -0.018447 0.000218 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042401 0.003382 0.000558 10 C 0.438472 0.407692 -0.044488 -0.049698 11 H 0.003382 -0.002379 -0.000062 -0.000042 12 H 0.000559 0.002274 -0.000042 0.001850 13 C 5.372891 -0.042395 0.387630 0.397060 14 H -0.042395 0.468774 -0.002380 0.002274 15 H 0.387630 -0.002380 0.471791 -0.024087 16 H 0.397060 0.002274 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433378 2 C -0.225049 3 H 0.218412 4 H 0.223822 5 C -0.433388 6 H 0.207327 7 H 0.218424 8 H 0.223830 9 C -0.433388 10 C -0.225050 11 H 0.218424 12 H 0.223830 13 C -0.433378 14 H 0.207327 15 H 0.218412 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017722 5 C 0.008866 9 C 0.008866 10 C -0.017722 13 C 0.008856 APT charges: 1 1 C -0.980307 2 C -0.373849 3 H 0.531842 4 H 0.401651 5 C -0.980200 6 H 0.467417 7 H 0.531849 8 H 0.401596 9 C -0.980201 10 C -0.373849 11 H 0.531849 12 H 0.401596 13 C -0.980307 14 H 0.467417 15 H 0.531842 16 H 0.401651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046813 2 C 0.093568 5 C -0.046755 9 C -0.046755 10 C 0.093568 13 C -0.046813 Electronic spatial extent (au): = 569.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6981 YYYY= -308.3066 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= 13.2312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6495 ZZZY= 0.0000 XXYY= -111.5106 XXZZ= -73.4667 YYZZ= -68.8261 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317447577268D+02 E-N=-1.001829483587D+03 KE= 2.312256888285D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.855 0.000 69.212 7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038753 -0.000051451 0.000012966 2 6 0.000024252 -0.000002039 0.000015645 3 1 0.000015825 -0.000015404 -0.000004356 4 1 -0.000010340 -0.000026252 0.000007489 5 6 -0.000031151 0.000054272 0.000013231 6 1 -0.000004315 0.000001948 0.000000412 7 1 0.000021753 0.000016284 -0.000005218 8 1 -0.000003339 0.000022591 0.000003013 9 6 0.000031009 0.000054136 -0.000013302 10 6 -0.000024029 -0.000001967 -0.000014941 11 1 -0.000021615 0.000016440 0.000005307 12 1 0.000003347 0.000022583 -0.000003021 13 6 0.000039029 -0.000051463 -0.000012776 14 1 0.000004070 0.000001959 -0.000001042 15 1 -0.000015978 -0.000015252 0.000004226 16 1 0.000010233 -0.000026387 -0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054272 RMS 0.000022274 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954465 1.209866 -0.253403 2 6 0 1.412406 -0.006980 0.277583 3 1 0 1.300856 2.124673 0.197077 4 1 0 0.833803 1.281243 -1.320106 5 6 0 0.999980 -1.202863 -0.259977 6 1 0 1.804115 -0.002995 1.279602 7 1 0 1.300557 -2.126963 0.201122 8 1 0 0.812481 -1.276233 -1.314614 9 6 0 -0.999980 -1.202863 0.259977 10 6 0 -1.412406 -0.006980 -0.277583 11 1 0 -1.300559 -2.126963 -0.201122 12 1 0 -0.812481 -1.276233 1.314614 13 6 0 -0.954466 1.209866 0.253403 14 1 0 -1.804115 -0.002995 -1.279601 15 1 0 -1.300855 2.124673 -0.197077 16 1 0 -0.833802 1.281244 1.320106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404411 0.000000 3 H 1.076936 2.136087 0.000000 4 H 1.075876 2.132349 1.797598 0.000000 5 C 2.413168 1.374483 3.372228 2.705970 0.000000 6 H 2.131442 1.075869 2.439693 3.057656 2.111071 7 H 3.385380 2.124308 4.251637 3.761364 1.075601 8 H 2.706846 2.122736 3.753649 2.557571 1.073685 9 C 3.147170 2.692593 4.046023 3.468459 2.066444 10 C 2.661462 2.878849 3.482964 2.791384 2.692593 11 H 4.027691 3.476156 5.000232 4.174146 2.479899 12 H 3.429500 2.763432 4.157071 4.024014 2.402027 13 C 1.975062 2.661462 2.434444 2.383051 3.147170 14 H 3.183376 3.573633 4.043315 2.934198 3.215940 15 H 2.434444 3.482963 2.631399 2.555256 4.046022 16 H 2.383050 2.791384 2.555255 3.122759 3.468459 6 7 8 9 10 6 H 0.000000 7 H 2.434734 0.000000 8 H 3.055231 1.805385 0.000000 9 C 3.215940 2.479898 2.402027 0.000000 10 C 3.573633 3.476156 2.763432 1.374483 0.000000 11 H 4.042620 2.632034 2.535457 1.075601 2.124308 12 H 2.910143 2.535456 3.090848 1.073685 2.122736 13 C 3.183377 4.027690 3.429500 2.413168 1.404411 14 H 4.423670 4.042619 2.910143 2.111070 1.075868 15 H 4.043315 5.000231 4.157071 3.372228 2.136087 16 H 2.934198 4.174145 4.024014 2.705971 2.132350 11 12 13 14 15 11 H 0.000000 12 H 1.805385 0.000000 13 C 3.385380 2.706847 0.000000 14 H 2.434733 3.055230 2.131441 0.000000 15 H 4.251637 3.753649 1.076935 2.439693 0.000000 16 H 3.761366 2.557572 1.075876 3.057656 1.797597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5894583 4.0326391 2.4708294 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7435466968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548272 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 1.87D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-12 4.17D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012719483 0.002288263 0.001556462 2 6 0.000084101 -0.003558871 0.000367230 3 1 0.000011363 -0.000208624 -0.000169994 4 1 0.000389182 0.000041023 0.000260369 5 6 0.012517329 0.001280398 -0.002180335 6 1 0.000045675 -0.000131533 -0.000014494 7 1 0.000080789 0.000106439 0.000005150 8 1 -0.000495474 0.000182856 0.000500078 9 6 -0.012517470 0.001280262 0.002180263 10 6 -0.000083877 -0.003558800 -0.000366525 11 1 -0.000080655 0.000106594 -0.000005061 12 1 0.000495483 0.000182846 -0.000500087 13 6 0.012719762 0.002288252 -0.001556277 14 1 -0.000045921 -0.000131521 0.000013866 15 1 -0.000011517 -0.000208472 0.000169866 16 1 -0.000389288 0.000040888 -0.000260512 ------------------------------------------------------------------- Cartesian Forces: Max 0.012719762 RMS 0.003797984 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 = 0.000006110 at pt 1 Maximum DWI gradient std dev = 0.024335879 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931468 1.213635 -0.250034 2 6 0 1.412419 -0.013490 0.278087 3 1 0 1.301426 2.123239 0.194279 4 1 0 0.841605 1.282855 -1.321081 5 6 0 1.022708 -1.200100 -0.263332 6 1 0 1.805775 -0.005638 1.279394 7 1 0 1.303205 -2.127764 0.202007 8 1 0 0.801089 -1.273227 -1.310467 9 6 0 -1.022708 -1.200100 0.263332 10 6 0 -1.412419 -0.013490 -0.278087 11 1 0 -1.303205 -2.127764 -0.202007 12 1 0 -0.801089 -1.273227 1.310467 13 6 0 -0.931468 1.213635 0.250034 14 1 0 -1.805776 -0.005637 -1.279394 15 1 0 -1.301426 2.123239 -0.194279 16 1 0 -0.841605 1.282855 1.321081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419881 0.000000 3 H 1.077804 2.141251 0.000000 4 H 1.077037 2.136277 1.792762 0.000000 5 C 2.415495 1.361268 3.366254 2.704939 0.000000 6 H 2.142472 1.075829 2.442121 3.058154 2.102364 7 H 3.392268 2.118459 4.251010 3.763668 1.075072 8 H 2.706658 2.117584 3.748410 2.556425 1.072826 9 C 3.147771 2.708893 4.055976 3.485841 2.112131 10 C 2.645832 2.879069 3.486215 2.801602 2.708893 11 H 4.020077 3.474947 5.001217 4.181491 2.504834 12 H 3.409017 2.748156 4.147580 4.019582 2.410067 13 C 1.928885 2.645832 2.411701 2.370017 3.147771 14 H 3.168392 3.575274 4.044567 2.944584 3.234106 15 H 2.411701 3.486215 2.631694 2.562910 4.055976 16 H 2.370017 2.801602 2.562910 3.132765 3.485841 6 7 8 9 10 6 H 0.000000 7 H 2.432440 0.000000 8 H 3.053450 1.808295 0.000000 9 C 3.234106 2.504834 2.410067 0.000000 10 C 3.575274 3.474947 2.748156 1.361268 0.000000 11 H 4.045211 2.637537 2.527246 1.075072 2.118459 12 H 2.898877 2.527246 3.071851 1.072826 2.117584 13 C 3.168392 4.020077 3.409017 2.415495 1.419881 14 H 4.426138 4.045211 2.898877 2.102364 1.075829 15 H 4.044567 5.001217 4.147580 3.366254 2.141251 16 H 2.944584 4.181491 4.019582 2.704939 2.136277 11 12 13 14 15 11 H 0.000000 12 H 1.808295 0.000000 13 C 3.392268 2.706658 0.000000 14 H 2.432440 3.053450 2.142472 0.000000 15 H 4.251010 3.748410 1.077804 2.442121 0.000000 16 H 3.763668 2.556425 1.077037 3.058154 1.792762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5877928 4.0303776 2.4692432 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7359533729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623969707 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022914996 0.003793095 0.003343690 2 6 0.000021940 -0.005623216 0.000718882 3 1 -0.000090383 -0.000254258 -0.000254561 4 1 0.000528435 0.000127388 0.000221861 5 6 0.022671449 0.001892190 -0.003943608 6 1 0.000165990 -0.000213067 -0.000033770 7 1 0.000352334 0.000016541 -0.000007816 8 1 -0.000830396 0.000261321 0.000674813 9 6 -0.022671453 0.001892195 0.003943612 10 6 -0.000021941 -0.005623209 -0.000718888 11 1 -0.000352326 0.000016546 0.000007817 12 1 0.000830395 0.000261323 -0.000674813 13 6 0.022914992 0.003793101 -0.003343679 14 1 -0.000165986 -0.000213068 0.000033769 15 1 0.000090387 -0.000254265 0.000254566 16 1 -0.000528441 0.000127383 -0.000221877 ------------------------------------------------------------------- Cartesian Forces: Max 0.022914996 RMS 0.006824661 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 = 0.000017062 at pt 18 Maximum DWI gradient std dev = 0.017230085 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908365 1.217289 -0.246385 2 6 0 1.412363 -0.019066 0.278793 3 1 0 1.300256 2.121703 0.191901 4 1 0 0.846869 1.284455 -1.320796 5 6 0 1.045637 -1.198154 -0.267022 6 1 0 1.808284 -0.007789 1.279002 7 1 0 1.309052 -2.128603 0.201858 8 1 0 0.790819 -1.270572 -1.305884 9 6 0 -1.045637 -1.198154 0.267022 10 6 0 -1.412363 -0.019066 -0.278792 11 1 0 -1.309053 -2.128603 -0.201858 12 1 0 -0.790819 -1.270572 1.305884 13 6 0 -0.908365 1.217289 0.246385 14 1 0 -1.808284 -0.007789 -1.279002 15 1 0 -1.300256 2.121703 -0.191901 16 1 0 -0.846869 1.284455 1.320796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434712 0.000000 3 H 1.078721 2.145464 0.000000 4 H 1.078263 2.139541 1.787400 0.000000 5 C 2.419429 1.350056 3.361086 2.704311 0.000000 6 H 2.153480 1.075779 2.444303 3.058294 2.094944 7 H 3.399480 2.113466 4.250327 3.765774 1.074696 8 H 2.706622 2.112767 3.743049 2.555685 1.072106 9 C 3.148981 2.726198 4.065749 3.502299 2.158387 10 C 2.629716 2.879232 3.487513 2.808748 2.726198 11 H 4.014214 3.476676 5.002863 4.189151 2.532695 12 H 3.389132 2.734080 4.137763 4.013681 2.419060 13 C 1.882375 2.629716 2.387246 2.354021 3.148981 14 H 3.153933 3.577627 4.044912 2.953214 3.253604 15 H 2.387246 3.487513 2.628681 2.566229 4.065749 16 H 2.354021 2.808748 2.566229 3.137954 3.502299 6 7 8 9 10 6 H 0.000000 7 H 2.430499 0.000000 8 H 3.051474 1.810544 0.000000 9 C 3.253604 2.532695 2.419060 0.000000 10 C 3.577627 3.476675 2.734080 1.350056 0.000000 11 H 4.050751 2.649049 2.522807 1.074696 2.113466 12 H 2.889754 2.522807 3.053345 1.072106 2.112767 13 C 3.153933 4.014214 3.389132 2.419429 1.434712 14 H 4.429780 4.050751 2.889755 2.094944 1.075779 15 H 4.044912 5.002863 4.137763 3.361086 2.145464 16 H 2.953214 4.189151 4.013681 2.704311 2.139541 11 12 13 14 15 11 H 0.000000 12 H 1.810544 0.000000 13 C 3.399480 2.706622 0.000000 14 H 2.430499 3.051474 2.153480 0.000000 15 H 4.250327 3.743049 1.078721 2.444303 0.000000 16 H 3.765774 2.555685 1.078263 3.058294 1.787400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845332 4.0263478 2.4664008 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7145028071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628962406 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 8.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-12 4.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029385820 0.004473489 0.004755640 2 6 -0.000087377 -0.006006230 0.001189433 3 1 -0.000289956 -0.000271786 -0.000265796 4 1 0.000354010 0.000144620 0.000300309 5 6 0.029226511 0.001598187 -0.005332601 6 1 0.000317054 -0.000202109 -0.000058192 7 1 0.000880080 -0.000032687 -0.000128138 8 1 -0.000920569 0.000296511 0.000776773 9 6 -0.029226510 0.001598196 0.005332606 10 6 0.000087378 -0.006006227 -0.001189440 11 1 -0.000880078 -0.000032686 0.000128137 12 1 0.000920568 0.000296512 -0.000776772 13 6 0.029385817 0.004473487 -0.004755638 14 1 -0.000317052 -0.000202109 0.000058190 15 1 0.000289955 -0.000271785 0.000265797 16 1 -0.000354012 0.000144618 -0.000300309 ------------------------------------------------------------------- Cartesian Forces: Max 0.029385820 RMS 0.008736351 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 = 0.000017504 at pt 28 Maximum DWI gradient std dev = 0.010880561 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885283 1.220599 -0.242417 2 6 0 1.412218 -0.023538 0.279748 3 1 0 1.296978 2.120154 0.189973 4 1 0 0.848891 1.285730 -1.319261 5 6 0 1.068756 -1.196983 -0.271068 6 1 0 1.811761 -0.009172 1.278424 7 1 0 1.319442 -2.129417 0.200229 8 1 0 0.782353 -1.268233 -1.301155 9 6 0 -1.068756 -1.196983 0.271068 10 6 0 -1.412218 -0.023538 -0.279748 11 1 0 -1.319442 -2.129417 -0.200229 12 1 0 -0.782353 -1.268234 1.301155 13 6 0 -0.885282 1.220599 0.242417 14 1 0 -1.811761 -0.009172 -1.278424 15 1 0 -1.296978 2.120154 -0.189973 16 1 0 -0.848891 1.285730 1.319261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448515 0.000000 3 H 1.079654 2.148663 0.000000 4 H 1.079425 2.142043 1.781806 0.000000 5 C 2.424703 1.341021 3.356790 2.703870 0.000000 6 H 2.164176 1.075730 2.446172 3.058081 2.088989 7 H 3.406911 2.109421 4.249643 3.767426 1.074429 8 H 2.706623 2.108377 3.737576 2.554894 1.071533 9 C 3.150657 2.744500 4.075128 3.517155 2.205192 10 C 2.613002 2.879318 3.486516 2.812006 2.744500 11 H 4.010636 3.482394 5.005673 4.197277 2.564750 12 H 3.370150 2.721889 4.127894 4.006278 2.429725 13 C 1.835747 2.613002 2.360977 2.334617 3.150657 14 H 3.140015 3.580803 4.044068 2.959309 3.274605 15 H 2.360977 3.486516 2.621635 2.564431 4.075128 16 H 2.334617 2.812006 2.564431 3.137556 3.517155 6 7 8 9 10 6 H 0.000000 7 H 2.429058 0.000000 8 H 3.049450 1.812252 0.000000 9 C 3.274605 2.564750 2.429726 0.000000 10 C 3.580802 3.482394 2.721889 1.341021 0.000000 11 H 4.060331 2.669096 2.524127 1.074429 2.109421 12 H 2.883605 2.524127 3.036498 1.071533 2.108377 13 C 3.140015 4.010636 3.370150 2.424703 1.448515 14 H 4.434793 4.060331 2.883605 2.088989 1.075730 15 H 4.044067 5.005673 4.127894 3.356790 2.148663 16 H 2.959309 4.197277 4.006278 2.703870 2.142043 11 12 13 14 15 11 H 0.000000 12 H 1.812252 0.000000 13 C 3.406911 2.706623 0.000000 14 H 2.429058 3.049450 2.164176 0.000000 15 H 4.249643 3.737576 1.079654 2.446172 0.000000 16 H 3.767426 2.554894 1.079425 3.058081 1.781806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803855 4.0201768 2.4624165 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6821964974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634828439 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 4.33D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032041290 0.004328132 0.005673961 2 6 -0.000266349 -0.005135857 0.001611895 3 1 -0.000573880 -0.000261446 -0.000222818 4 1 0.000001338 0.000120801 0.000399497 5 6 0.032421445 0.000865543 -0.006266692 6 1 0.000464439 -0.000111502 -0.000086734 7 1 0.001562099 -0.000067668 -0.000312215 8 1 -0.000772534 0.000261993 0.000795652 9 6 -0.032421444 0.000865551 0.006266696 10 6 0.000266351 -0.005135855 -0.001611902 11 1 -0.001562098 -0.000067668 0.000312215 12 1 0.000772533 0.000261994 -0.000795652 13 6 0.032041285 0.004328129 -0.005673958 14 1 -0.000464437 -0.000111502 0.000086733 15 1 0.000573880 -0.000261445 0.000222819 16 1 -0.000001339 0.000120800 -0.000399496 ------------------------------------------------------------------- Cartesian Forces: Max 0.032421445 RMS 0.009579678 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 = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007881197 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862550 1.223426 -0.238195 2 6 0 1.411945 -0.026884 0.280923 3 1 0 1.291354 2.118717 0.188576 4 1 0 0.847607 1.286607 -1.316697 5 6 0 1.092123 -1.196470 -0.275450 6 1 0 1.816214 -0.009537 1.277611 7 1 0 1.335309 -2.130160 0.196922 8 1 0 0.776274 -1.266482 -1.296524 9 6 0 -1.092123 -1.196470 0.275450 10 6 0 -1.411945 -0.026884 -0.280923 11 1 0 -1.335310 -2.130160 -0.196922 12 1 0 -0.776274 -1.266482 1.296524 13 6 0 -0.862550 1.223426 0.238195 14 1 0 -1.816214 -0.009537 -1.277611 15 1 0 -1.291354 2.118717 -0.188576 16 1 0 -0.847607 1.286607 1.316697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461024 0.000000 3 H 1.080534 2.150970 0.000000 4 H 1.080455 2.143858 1.776279 0.000000 5 C 2.431046 1.334079 3.353427 2.703638 0.000000 6 H 2.174245 1.075696 2.447640 3.057552 2.084494 7 H 3.414581 2.106347 4.249112 3.768712 1.074268 8 H 2.706870 2.104524 3.732345 2.554165 1.071100 9 C 3.152851 2.763751 4.083990 3.530320 2.252647 10 C 2.595848 2.879241 3.483082 2.811346 2.763751 11 H 4.009841 3.492780 5.010082 4.206343 2.601993 12 H 3.352722 2.712260 4.118520 3.998023 2.442726 13 C 1.789670 2.595848 2.333091 2.312211 3.152851 14 H 3.126717 3.584737 4.041801 2.962678 3.297205 15 H 2.333091 3.483082 2.610101 2.557385 4.083990 16 H 2.312211 2.811346 2.557385 3.131856 3.530320 6 7 8 9 10 6 H 0.000000 7 H 2.428209 0.000000 8 H 3.047550 1.813516 0.000000 9 C 3.297205 2.601993 2.442726 0.000000 10 C 3.584737 3.492780 2.712260 1.334079 0.000000 11 H 4.074725 2.699503 2.532558 1.074268 2.106347 12 H 2.881191 2.532558 3.022302 1.071100 2.104524 13 C 3.126717 4.009841 3.352722 2.431046 1.461024 14 H 4.441137 4.074725 2.881191 2.084494 1.075696 15 H 4.041800 5.010082 4.118520 3.353427 2.150970 16 H 2.962678 4.206343 3.998023 2.703638 2.143858 11 12 13 14 15 11 H 0.000000 12 H 1.813516 0.000000 13 C 3.414581 2.706870 0.000000 14 H 2.428209 3.047550 2.174245 0.000000 15 H 4.249112 3.732346 1.080534 2.447640 0.000000 16 H 3.768712 2.554165 1.080455 3.057552 1.776279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758441 4.0111401 2.4572219 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6370247430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640980024 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031441018 0.003580022 0.006000378 2 6 -0.000472511 -0.003718369 0.001869653 3 1 -0.000843525 -0.000223563 -0.000154076 4 1 -0.000372364 0.000072372 0.000465897 5 6 0.033093755 0.000166046 -0.006696945 6 1 0.000582183 0.000025971 -0.000119265 7 1 0.002272356 -0.000072086 -0.000511954 8 1 -0.000470029 0.000169603 0.000741093 9 6 -0.033093754 0.000166054 0.006696948 10 6 0.000472513 -0.003718368 -0.001869660 11 1 -0.002272356 -0.000072086 0.000511954 12 1 0.000470028 0.000169604 -0.000741092 13 6 0.031441014 0.003580019 -0.006000376 14 1 -0.000582182 0.000025971 0.000119264 15 1 0.000843525 -0.000223563 0.000154077 16 1 0.000372363 0.000072371 -0.000465896 ------------------------------------------------------------------- Cartesian Forces: Max 0.033093755 RMS 0.009580159 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= -0.0033188750 Current lowest Hessian eigenvalue = 0.0004371516 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011629 at pt 45 Maximum DWI gradient std dev = 0.006452875 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840650 1.225648 -0.233866 2 6 0 1.411540 -0.029189 0.282257 3 1 0 1.283572 2.117477 0.187679 4 1 0 0.843384 1.287007 -1.313438 5 6 0 1.115887 -1.196421 -0.280119 6 1 0 1.821625 -0.008687 1.276494 7 1 0 1.357411 -2.130664 0.191847 8 1 0 0.773042 -1.265587 -1.292185 9 6 0 -1.115887 -1.196421 0.280119 10 6 0 -1.411540 -0.029189 -0.282257 11 1 0 -1.357412 -2.130664 -0.191847 12 1 0 -0.773042 -1.265587 1.292185 13 6 0 -0.840650 1.225648 0.233866 14 1 0 -1.821626 -0.008687 -1.276494 15 1 0 -1.283572 2.117477 -0.187679 16 1 0 -0.843384 1.287007 1.313438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472045 0.000000 3 H 1.081314 2.152556 0.000000 4 H 1.081318 2.145091 1.771101 0.000000 5 C 2.438096 1.328949 3.350951 2.703594 0.000000 6 H 2.183365 1.075685 2.448590 3.056718 2.081303 7 H 3.422442 2.104115 4.248785 3.769693 1.074196 8 H 2.707556 2.101244 3.727702 2.553651 1.070796 9 C 3.155730 2.783939 4.092416 3.541974 2.301017 10 C 2.578627 2.878967 3.477448 2.807203 2.783939 11 H 4.012240 3.508285 5.016527 4.216865 2.645337 12 H 3.337527 2.705741 4.110318 3.989717 2.458653 13 C 1.745149 2.578627 2.304303 2.287769 3.155730 14 H 3.114220 3.589357 4.038146 2.963522 3.321514 15 H 2.304303 3.477448 2.594440 2.545772 4.092416 16 H 2.287769 2.807203 2.545772 3.121805 3.541974 6 7 8 9 10 6 H 0.000000 7 H 2.427909 0.000000 8 H 3.045888 1.814442 0.000000 9 C 3.321513 2.645337 2.458653 0.000000 10 C 3.589356 3.508285 2.705741 1.328949 0.000000 11 H 4.094519 2.741803 2.549105 1.074196 2.104115 12 H 2.883114 2.549105 3.011536 1.070796 2.101244 13 C 3.114220 4.012240 3.337527 2.438096 1.472045 14 H 4.448710 4.094519 2.883114 2.081303 1.075685 15 H 4.038146 5.016527 4.110318 3.350951 2.152556 16 H 2.963522 4.216865 3.989717 2.703594 2.145091 11 12 13 14 15 11 H 0.000000 12 H 1.814442 0.000000 13 C 3.422442 2.707556 0.000000 14 H 2.427909 3.045888 2.183365 0.000000 15 H 4.248785 3.727702 1.081314 2.448590 0.000000 16 H 3.769693 2.553652 1.081318 3.056718 1.771101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5715709 3.9980568 2.4506287 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5743290143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646987301 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 5.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 2.92D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028309415 0.002513786 0.005703196 2 6 -0.000611759 -0.002293209 0.001923685 3 1 -0.001008229 -0.000173742 -0.000091783 4 1 -0.000644234 0.000011135 0.000471915 5 6 0.032114306 -0.000242438 -0.006661375 6 1 0.000658117 0.000174059 -0.000153680 7 1 0.002896007 -0.000033101 -0.000684939 8 1 -0.000105884 0.000043507 0.000639860 9 6 -0.032114306 -0.000242431 0.006661377 10 6 0.000611762 -0.002293208 -0.001923691 11 1 -0.002896007 -0.000033101 0.000684939 12 1 0.000105884 0.000043508 -0.000639860 13 6 0.028309411 0.002513784 -0.005703193 14 1 -0.000658115 0.000174059 0.000153679 15 1 0.001008229 -0.000173742 0.000091784 16 1 0.000644233 0.000011134 -0.000471914 ------------------------------------------------------------------- Cartesian Forces: Max 0.032114306 RMS 0.008983371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005514522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820231 1.227172 -0.229669 2 6 0 1.411061 -0.030594 0.283679 3 1 0 1.274265 2.116444 0.187119 4 1 0 0.836979 1.286823 -1.309897 5 6 0 1.140306 -1.196607 -0.285018 6 1 0 1.827978 -0.006494 1.275000 7 1 0 1.386341 -2.130644 0.185017 8 1 0 0.773021 -1.265785 -1.288272 9 6 0 -1.140306 -1.196607 0.285018 10 6 0 -1.411062 -0.030594 -0.283679 11 1 0 -1.386341 -2.130644 -0.185017 12 1 0 -0.773021 -1.265785 1.288272 13 6 0 -0.820231 1.227172 0.229669 14 1 0 -1.827978 -0.006494 -1.275000 15 1 0 -1.274264 2.116444 -0.187119 16 1 0 -0.836979 1.286823 1.309897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481413 0.000000 3 H 1.081972 2.153558 0.000000 4 H 1.082003 2.145843 1.766507 0.000000 5 C 2.445448 1.325259 3.349204 2.703666 0.000000 6 H 2.191236 1.075694 2.448867 3.055559 2.079163 7 H 3.430361 2.102512 4.248567 3.770364 1.074193 8 H 2.708820 2.098529 3.723909 2.553500 1.070608 9 C 3.159639 2.805185 4.100737 3.552581 2.350772 10 C 2.561945 2.878589 3.470216 2.800428 2.805185 11 H 4.018194 3.529213 5.025442 4.229372 2.695621 12 H 3.325272 2.702798 4.104070 3.982259 2.478073 13 C 1.703558 2.561945 2.275858 2.262779 3.159639 14 H 3.102848 3.594640 4.033431 2.962411 3.347707 15 H 2.275858 3.470216 2.575860 2.531057 4.100737 16 H 2.262779 2.800427 2.531057 3.108931 3.552581 6 7 8 9 10 6 H 0.000000 7 H 2.427987 0.000000 8 H 3.044521 1.815137 0.000000 9 C 3.347707 2.695620 2.478073 0.000000 10 C 3.594640 3.529213 2.702798 1.325259 0.000000 11 H 4.120135 2.797265 2.574490 1.074193 2.102511 12 H 2.889842 2.574489 3.004800 1.070608 2.098529 13 C 3.102847 4.018194 3.325272 2.445449 1.481413 14 H 4.457411 4.120135 2.889842 2.079163 1.075694 15 H 4.033431 5.025442 4.104070 3.349204 2.153558 16 H 2.962411 4.229372 3.982259 2.703666 2.145843 11 12 13 14 15 11 H 0.000000 12 H 1.815137 0.000000 13 C 3.430361 2.708820 0.000000 14 H 2.427987 3.044521 2.191236 0.000000 15 H 4.248567 3.723909 1.081972 2.448867 0.000000 16 H 3.770364 2.553501 1.082003 3.055559 1.766507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5682849 3.9791802 2.4422554 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4826965213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652561527 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.70D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023399990 0.001376518 0.004841184 2 6 -0.000568254 -0.001136945 0.001793426 3 1 -0.001018103 -0.000128824 -0.000058178 4 1 -0.000755365 -0.000055493 0.000415836 5 6 0.030154763 -0.000322443 -0.006252912 6 1 0.000690349 0.000303024 -0.000184478 7 1 0.003348529 0.000053488 -0.000803864 8 1 0.000250546 -0.000089327 0.000518428 9 6 -0.030154763 -0.000322437 0.006252914 10 6 0.000568257 -0.001136944 -0.001793431 11 1 -0.003348529 0.000053488 0.000803865 12 1 -0.000250547 -0.000089326 -0.000518428 13 6 0.023399986 0.001376516 -0.004841182 14 1 -0.000690348 0.000303024 0.000184477 15 1 0.001018102 -0.000128824 0.000058179 16 1 0.000755364 -0.000055494 -0.000415836 ------------------------------------------------------------------- Cartesian Forces: Max 0.030154763 RMS 0.008012601 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025430 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19960 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802128 1.227929 -0.225920 2 6 0 1.410683 -0.031252 0.285112 3 1 0 1.264470 2.115549 0.186602 4 1 0 0.829438 1.285902 -1.306539 5 6 0 1.165688 -1.196809 -0.290081 6 1 0 1.835251 -0.002911 1.273092 7 1 0 1.422438 -2.129708 0.176569 8 1 0 0.776554 -1.267261 -1.284880 9 6 0 -1.165688 -1.196809 0.290081 10 6 0 -1.410683 -0.031252 -0.285112 11 1 0 -1.422438 -2.129708 -0.176569 12 1 0 -0.776554 -1.267261 1.284880 13 6 0 -0.802128 1.227929 0.225920 14 1 0 -1.835251 -0.002911 -1.273092 15 1 0 -1.264470 2.115549 -0.186602 16 1 0 -0.829438 1.285902 1.306539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488969 0.000000 3 H 1.082499 2.154028 0.000000 4 H 1.082518 2.146181 1.762679 0.000000 5 C 2.452682 1.322646 3.347940 2.703720 0.000000 6 H 2.197577 1.075716 2.448290 3.054045 2.077791 7 H 3.438097 2.101294 4.248207 3.770630 1.074236 8 H 2.710724 2.096357 3.721118 2.553802 1.070520 9 C 3.165108 2.827762 4.109512 3.562805 2.402479 10 C 2.546679 2.878413 3.462328 2.792195 2.827762 11 H 4.028009 3.555734 5.037219 4.244310 2.753467 12 H 3.316734 2.703935 4.100658 3.976595 2.501554 13 C 1.666672 2.546679 2.249498 2.239152 3.165108 14 H 3.093106 3.600679 4.028256 2.960190 3.375994 15 H 2.249498 3.462328 2.556329 2.515358 4.109512 16 H 2.239152 2.792195 2.515358 3.095166 3.562805 6 7 8 9 10 6 H 0.000000 7 H 2.428176 0.000000 8 H 3.043458 1.815714 0.000000 9 C 3.375994 2.753467 2.501554 0.000000 10 C 3.600679 3.555734 2.703935 1.322646 0.000000 11 H 4.151785 2.866710 2.609164 1.074236 2.101294 12 H 2.901766 2.609164 3.002635 1.070520 2.096357 13 C 3.093106 4.028009 3.316734 2.452682 1.488969 14 H 4.467173 4.151785 2.901766 2.077791 1.075716 15 H 4.028256 5.037219 4.100658 3.347940 2.154028 16 H 2.960190 4.244310 3.976595 2.703721 2.146181 11 12 13 14 15 11 H 0.000000 12 H 1.815714 0.000000 13 C 3.438097 2.710724 0.000000 14 H 2.428176 3.043458 2.197577 0.000000 15 H 4.248207 3.721119 1.082499 2.448290 0.000000 16 H 3.770630 2.553802 1.082518 3.054045 1.762679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666744 3.9522720 2.4315153 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3413237577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657537472 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 2.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017572112 0.000356340 0.003587756 2 6 -0.000245813 -0.000336179 0.001528044 3 1 -0.000877226 -0.000098339 -0.000061067 4 1 -0.000710916 -0.000121852 0.000313997 5 6 0.027671019 -0.000167480 -0.005581810 6 1 0.000683623 0.000393280 -0.000204276 7 1 0.003577453 0.000179167 -0.000856511 8 1 0.000557503 -0.000204939 0.000395336 9 6 -0.027671019 -0.000167475 0.005581812 10 6 0.000245816 -0.000336178 -0.001528049 11 1 -0.003577453 0.000179167 0.000856512 12 1 -0.000557504 -0.000204939 -0.000395335 13 6 0.017572109 0.000356338 -0.003587754 14 1 -0.000683623 0.000393281 0.000204275 15 1 0.000877226 -0.000098339 0.000061068 16 1 0.000710915 -0.000121853 -0.000313997 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671019 RMS 0.006883842 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926799 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51363 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787245 1.227889 -0.222968 2 6 0 1.410728 -0.031316 0.286465 3 1 0 1.255475 2.114678 0.185736 4 1 0 0.821937 1.284067 -1.303833 5 6 0 1.192217 -1.196841 -0.295204 6 1 0 1.843376 0.001982 1.270806 7 1 0 1.465389 -2.127440 0.166840 8 1 0 0.783958 -1.270087 -1.282100 9 6 0 -1.192217 -1.196841 0.295204 10 6 0 -1.410728 -0.031316 -0.286465 11 1 0 -1.465389 -2.127440 -0.166840 12 1 0 -0.783958 -1.270087 1.282100 13 6 0 -0.787245 1.227889 0.222968 14 1 0 -1.843376 0.001982 -1.270806 15 1 0 -1.255475 2.114678 -0.185736 16 1 0 -0.821937 1.284067 1.303833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494607 0.000000 3 H 1.082899 2.153959 0.000000 4 H 1.082880 2.146149 1.759740 0.000000 5 C 2.459377 1.320808 3.346859 2.703580 0.000000 6 H 2.202185 1.075742 2.446730 3.052187 2.076914 7 H 3.445296 2.100246 4.247351 3.770317 1.074301 8 H 2.713237 2.094705 3.719342 2.554529 1.070515 9 C 3.172710 2.851990 4.119385 3.573323 2.456442 10 C 2.533913 2.879038 3.454982 2.783893 2.851990 11 H 4.041751 3.587655 5.052027 4.261807 2.818752 12 H 3.312672 2.709703 4.100967 3.973619 2.529530 13 C 1.636423 2.533913 2.227215 2.218951 3.172710 14 H 3.085609 3.607685 4.023416 2.957824 3.406435 15 H 2.227215 3.454982 2.538279 2.501139 4.119385 16 H 2.218951 2.783893 2.501139 3.082571 3.573323 6 7 8 9 10 6 H 0.000000 7 H 2.428179 0.000000 8 H 3.042672 1.816268 0.000000 9 C 3.406435 2.818752 2.529530 0.000000 10 C 3.607685 3.587655 2.709703 1.320808 0.000000 11 H 4.189176 2.949713 2.653003 1.074301 2.100246 12 H 2.919105 2.653003 3.005576 1.070515 2.094705 13 C 3.085609 4.041751 3.312672 2.459378 1.494607 14 H 4.477938 4.189176 2.919105 2.076914 1.075742 15 H 4.023416 5.052027 4.100967 3.346859 2.153959 16 H 2.957824 4.261807 3.973619 2.703580 2.146149 11 12 13 14 15 11 H 0.000000 12 H 1.816268 0.000000 13 C 3.445296 2.713237 0.000000 14 H 2.428179 3.042672 2.202185 0.000000 15 H 4.247351 3.719342 1.082899 2.446730 0.000000 16 H 3.770317 2.554529 1.082880 3.052187 1.759740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673045 3.9152100 2.4177772 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1232642101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661869113 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011868449 -0.000423456 0.002228999 2 6 0.000377396 0.000130619 0.001188331 3 1 -0.000643647 -0.000082403 -0.000093898 4 1 -0.000566761 -0.000181389 0.000195190 5 6 0.024972152 0.000084773 -0.004759559 6 1 0.000647596 0.000436520 -0.000206915 7 1 0.003565582 0.000320570 -0.000843177 8 1 0.000793016 -0.000285235 0.000281561 9 6 -0.024972152 0.000084777 0.004759560 10 6 -0.000377394 0.000130619 -0.001188335 11 1 -0.003565582 0.000320570 0.000843178 12 1 -0.000793017 -0.000285235 -0.000281561 13 6 0.011868446 -0.000423457 -0.002228998 14 1 -0.000647596 0.000436520 0.000206914 15 1 0.000643647 -0.000082403 0.000093898 16 1 0.000566761 -0.000181390 -0.000195190 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972152 RMS 0.005808183 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025359 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82755 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776135 1.227097 -0.221059 2 6 0 1.411632 -0.030946 0.287640 3 1 0 1.248370 2.113734 0.184129 4 1 0 0.815436 1.281194 -1.302115 5 6 0 1.219752 -1.196584 -0.300219 6 1 0 1.852186 0.007927 1.268290 7 1 0 1.513690 -2.123572 0.156440 8 1 0 0.795336 -1.274129 -1.280013 9 6 0 -1.219752 -1.196584 0.300219 10 6 0 -1.411632 -0.030946 -0.287640 11 1 0 -1.513690 -2.123572 -0.156440 12 1 0 -0.795336 -1.274129 1.280013 13 6 0 -0.776135 1.227097 0.221059 14 1 0 -1.852186 0.007927 -1.268290 15 1 0 -1.248370 2.113734 -0.184129 16 1 0 -0.815436 1.281194 1.302115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498433 0.000000 3 H 1.083194 2.153374 0.000000 4 H 1.083122 2.145805 1.757690 0.000000 5 C 2.465217 1.319511 3.345687 2.703082 0.000000 6 H 2.205090 1.075767 2.444263 3.050088 2.076304 7 H 3.451590 2.099218 4.245695 3.769267 1.074357 8 H 2.716226 2.093528 3.718409 2.555498 1.070578 9 C 3.182692 2.878029 4.130776 3.584529 2.512311 10 C 2.524565 2.881278 3.449323 2.776815 2.878029 11 H 4.058874 3.624058 5.069490 4.281335 2.889928 12 H 3.313437 2.720481 4.105522 3.973870 2.561977 13 C 1.614004 2.524565 2.210455 2.203652 3.182692 14 H 3.080769 3.615928 4.019626 2.956106 3.438722 15 H 2.210455 3.449323 2.523752 2.490444 4.130776 16 H 2.203652 2.776815 2.490444 3.072744 3.584529 6 7 8 9 10 6 H 0.000000 7 H 2.427773 0.000000 8 H 3.042112 1.816860 0.000000 9 C 3.438722 2.889928 2.561977 0.000000 10 C 3.615928 3.624058 2.720481 1.319511 0.000000 11 H 4.231106 3.043504 2.704731 1.074357 2.099218 12 H 2.941628 2.704731 3.013962 1.070578 2.093528 13 C 3.080769 4.058874 3.313437 2.465217 1.498433 14 H 4.489611 4.231106 2.941628 2.076304 1.075767 15 H 4.019626 5.069490 4.105522 3.345687 2.153374 16 H 2.956106 4.281335 3.973870 2.703082 2.145805 11 12 13 14 15 11 H 0.000000 12 H 1.816860 0.000000 13 C 3.451590 2.716226 0.000000 14 H 2.427773 3.042112 2.205090 0.000000 15 H 4.245695 3.718409 1.083194 2.444263 0.000000 16 H 3.769267 2.555498 1.083122 3.050088 1.757690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704759 3.8672820 2.4007541 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8089597609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665611316 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.13D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007282278 -0.000925256 0.001070301 2 6 0.001197197 0.000350358 0.000838108 3 1 -0.000406573 -0.000074691 -0.000139938 4 1 -0.000402025 -0.000226963 0.000090905 5 6 0.022283295 0.000319191 -0.003898867 6 1 0.000595461 0.000437564 -0.000191373 7 1 0.003344529 0.000441610 -0.000774370 8 1 0.000948236 -0.000321814 0.000184371 9 6 -0.022283294 0.000319195 0.003898869 10 6 -0.001197196 0.000350359 -0.000838111 11 1 -0.003344529 0.000441610 0.000774371 12 1 -0.000948237 -0.000321814 -0.000184371 13 6 0.007282275 -0.000925257 -0.001070299 14 1 -0.000595460 0.000437564 0.000191373 15 1 0.000406573 -0.000074691 0.000139938 16 1 0.000402024 -0.000226964 -0.000090905 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283295 RMS 0.004929299 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14145 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768514 1.225669 -0.220195 2 6 0 1.413781 -0.030284 0.288563 3 1 0 1.243459 2.112697 0.181541 4 1 0 0.810266 1.277297 -1.301442 5 6 0 1.247890 -1.196004 -0.304934 6 1 0 1.861450 0.014557 1.265755 7 1 0 1.564861 -2.118154 0.146126 8 1 0 0.810394 -1.279024 -1.278637 9 6 0 -1.247891 -1.196004 0.304934 10 6 0 -1.413781 -0.030284 -0.288563 11 1 0 -1.564861 -2.118154 -0.146126 12 1 0 -0.810394 -1.279024 1.278637 13 6 0 -0.768514 1.225669 0.220195 14 1 0 -1.861450 0.014557 -1.265755 15 1 0 -1.243459 2.112697 -0.181541 16 1 0 -0.810266 1.277297 1.301442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500873 0.000000 3 H 1.083413 2.152401 0.000000 4 H 1.083283 2.145253 1.756356 0.000000 5 C 2.470118 1.318583 3.344276 2.702177 0.000000 6 H 2.206660 1.075789 2.441234 3.047950 2.075808 7 H 3.456806 2.098169 4.243189 3.767486 1.074377 8 H 2.719474 2.092736 3.717988 2.556423 1.070697 9 C 3.194706 2.905799 4.143616 3.596341 2.569214 10 C 2.518829 2.885859 3.445909 2.771656 2.905799 11 H 4.078146 3.663395 5.088627 4.301752 2.964313 12 H 3.318574 2.736157 4.114086 3.977200 2.598293 13 C 1.598874 2.518829 2.199170 2.193306 3.194706 14 H 3.078424 3.625611 4.017128 2.955309 3.472266 15 H 2.199170 3.445909 2.513283 2.483920 4.143616 16 H 2.193306 2.771656 2.483920 3.066126 3.596341 6 7 8 9 10 6 H 0.000000 7 H 2.426930 0.000000 8 H 3.041710 1.817500 0.000000 9 C 3.472266 2.964313 2.598293 0.000000 10 C 3.625611 3.663395 2.736157 1.318583 0.000000 11 H 4.275683 3.143338 2.761984 1.074377 2.098169 12 H 2.968547 2.761984 3.027640 1.070697 2.092736 13 C 3.078424 4.078145 3.318574 2.470118 1.500873 14 H 4.502058 4.275683 2.968547 2.075808 1.075789 15 H 4.017128 5.088627 4.114086 3.344276 2.152401 16 H 2.955309 4.301752 3.977200 2.702177 2.145253 11 12 13 14 15 11 H 0.000000 12 H 1.817500 0.000000 13 C 3.456806 2.719474 0.000000 14 H 2.426930 3.041710 2.206660 0.000000 15 H 4.243189 3.717988 1.083413 2.441234 0.000000 16 H 3.767486 2.556423 1.083283 3.047950 1.756356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761483 3.8100214 2.3807952 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4010729056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668863938 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 3.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004244571 -0.001203765 0.000268082 2 6 0.002011115 0.000436346 0.000529645 3 1 -0.000234421 -0.000068308 -0.000182390 4 1 -0.000276294 -0.000255081 0.000018700 5 6 0.019753156 0.000486455 -0.003097427 6 1 0.000539077 0.000412646 -0.000163800 7 1 0.002993527 0.000511458 -0.000668763 8 1 0.001027132 -0.000319752 0.000109207 9 6 -0.019753155 0.000486458 0.003097428 10 6 -0.002011114 0.000436346 -0.000529648 11 1 -0.002993526 0.000511458 0.000668763 12 1 -0.001027132 -0.000319751 -0.000109207 13 6 0.004244569 -0.001203765 -0.000268081 14 1 -0.000539076 0.000412646 0.000163800 15 1 0.000234421 -0.000068308 0.000182391 16 1 0.000276294 -0.000255081 -0.000018700 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753156 RMS 0.004260439 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696731 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45548 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763432 1.223718 -0.220187 2 6 0 1.417342 -0.029418 0.289209 3 1 0 1.240216 2.111617 0.177912 4 1 0 0.806098 1.272480 -1.301647 5 6 0 1.276265 -1.195127 -0.309218 6 1 0 1.870978 0.021592 1.263372 7 1 0 1.616587 -2.111499 0.136517 8 1 0 0.828558 -1.284347 -1.277899 9 6 0 -1.276265 -1.195127 0.309218 10 6 0 -1.417342 -0.029418 -0.289209 11 1 0 -1.616587 -2.111499 -0.136517 12 1 0 -0.828558 -1.284347 1.277899 13 6 0 -0.763432 1.223719 0.220187 14 1 0 -1.870978 0.021592 -1.263372 15 1 0 -1.240216 2.111617 -0.177912 16 1 0 -0.806098 1.272480 1.301647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502476 0.000000 3 H 1.083591 2.151230 0.000000 4 H 1.083400 2.144617 1.755478 0.000000 5 C 2.474215 1.317914 3.342626 2.700936 0.000000 6 H 2.207422 1.075816 2.438091 3.045983 2.075363 7 H 3.461038 2.097159 4.240056 3.765172 1.074354 8 H 2.722754 2.092210 3.717716 2.557035 1.070861 9 C 3.208029 2.935097 4.157460 3.608352 2.626379 10 C 2.516126 2.893096 3.444539 2.768330 2.935097 11 H 4.098191 3.704191 5.108316 4.321833 3.039433 12 H 3.327023 2.756160 4.125817 3.982903 2.637646 13 C 1.589102 2.516126 2.191976 2.186728 3.208029 14 H 3.077899 3.636779 4.015599 2.955151 3.506558 15 H 2.191976 3.444539 2.505824 2.480793 4.157460 16 H 2.186728 2.768330 2.480793 3.062077 3.608352 6 7 8 9 10 6 H 0.000000 7 H 2.425819 0.000000 8 H 3.041410 1.818170 0.000000 9 C 3.506558 3.039433 2.637646 0.000000 10 C 3.636779 3.704191 2.756160 1.317914 0.000000 11 H 4.321212 3.244681 2.822351 1.074354 2.097159 12 H 2.998863 2.822351 3.046003 1.070861 2.092210 13 C 3.077899 4.098191 3.327023 2.474215 1.502476 14 H 4.515160 4.321212 2.998863 2.075363 1.075816 15 H 4.015598 5.108316 4.125817 3.342626 2.151230 16 H 2.955151 4.321833 3.982903 2.700936 2.144617 11 12 13 14 15 11 H 0.000000 12 H 1.818170 0.000000 13 C 3.461038 2.722754 0.000000 14 H 2.425819 3.041410 2.207422 0.000000 15 H 4.240056 3.717716 1.083591 2.438091 0.000000 16 H 3.765172 2.557035 1.083400 3.045983 1.755478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841039 3.7462866 2.3586769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9218828577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671715113 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002514577 -0.001351062 -0.000217223 2 6 0.002640260 0.000474222 0.000287515 3 1 -0.000139916 -0.000060656 -0.000213878 4 1 -0.000204616 -0.000268609 -0.000023913 5 6 0.017445833 0.000593708 -0.002407935 6 1 0.000483640 0.000379275 -0.000133397 7 1 0.002600271 0.000526793 -0.000548739 8 1 0.001045024 -0.000293672 0.000057181 9 6 -0.017445833 0.000593711 0.002407936 10 6 -0.002640259 0.000474222 -0.000287517 11 1 -0.002600270 0.000526793 0.000548739 12 1 -0.001045024 -0.000293671 -0.000057181 13 6 0.002514575 -0.001351063 0.000217224 14 1 -0.000483640 0.000379275 0.000133397 15 1 0.000139916 -0.000060655 0.000213878 16 1 0.000204616 -0.000268610 0.000023914 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445833 RMS 0.003736546 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76965 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759896 1.221307 -0.220833 2 6 0 1.422250 -0.028374 0.289594 3 1 0 1.237856 2.110553 0.173251 4 1 0 0.802351 1.266830 -1.302535 5 6 0 1.304672 -1.193989 -0.313017 6 1 0 1.880627 0.028930 1.261222 7 1 0 1.667435 -2.103969 0.127969 8 1 0 0.849228 -1.289774 -1.277673 9 6 0 -1.304672 -1.193989 0.313017 10 6 0 -1.422250 -0.028374 -0.289594 11 1 0 -1.667435 -2.103969 -0.127969 12 1 0 -0.849228 -1.289774 1.277673 13 6 0 -0.759896 1.221307 0.220832 14 1 0 -1.880627 0.028930 -1.261222 15 1 0 -1.237856 2.110553 -0.173251 16 1 0 -0.802351 1.266830 1.302535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503646 0.000000 3 H 1.083746 2.150011 0.000000 4 H 1.083492 2.143993 1.754844 0.000000 5 C 2.477688 1.317431 3.340797 2.699464 0.000000 6 H 2.207779 1.075850 2.435157 3.044327 2.074966 7 H 3.464499 2.096267 4.236601 3.762579 1.074304 8 H 2.725880 2.091844 3.717316 2.557155 1.071058 9 C 3.221971 2.965690 4.171808 3.620109 2.683393 10 C 2.515590 2.902868 3.444619 2.766307 2.965690 11 H 4.118012 3.745478 5.127733 4.340706 3.113796 12 H 3.337714 2.779757 4.139794 3.990165 2.679321 13 C 1.582667 2.515590 2.187244 2.182507 3.221971 14 H 3.078398 3.649289 4.014449 2.955076 3.541293 15 H 2.187244 3.444619 2.499842 2.479838 4.171808 16 H 2.182507 2.766307 2.479838 3.059651 3.620109 6 7 8 9 10 6 H 0.000000 7 H 2.424659 0.000000 8 H 3.041177 1.818848 0.000000 9 C 3.541293 3.113796 2.679321 0.000000 10 C 3.649289 3.745478 2.779757 1.317431 0.000000 11 H 4.366676 3.344676 2.884151 1.074304 2.096267 12 H 3.031726 2.884151 3.068314 1.071058 2.091844 13 C 3.078398 4.118012 3.337714 2.477688 1.503646 14 H 4.528770 4.366676 3.031726 2.074966 1.075850 15 H 4.014449 5.127733 4.139794 3.340797 2.150011 16 H 2.955075 4.340706 3.990165 2.699464 2.143993 11 12 13 14 15 11 H 0.000000 12 H 1.818848 0.000000 13 C 3.464499 2.725880 0.000000 14 H 2.424659 3.041177 2.207779 0.000000 15 H 4.236601 3.717316 1.083746 2.435157 0.000000 16 H 3.762579 2.557155 1.083492 3.044327 1.754844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941726 3.6788199 2.3352102 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3987317289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674225795 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605313 -0.001431322 -0.000505283 2 6 0.003010662 0.000500693 0.000110917 3 1 -0.000098722 -0.000052952 -0.000236011 4 1 -0.000172899 -0.000273720 -0.000048043 5 6 0.015369566 0.000662167 -0.001838838 6 1 0.000428783 0.000347215 -0.000106110 7 1 0.002223464 0.000505988 -0.000432495 8 1 0.001021318 -0.000258071 0.000024302 9 6 -0.015369566 0.000662169 0.001838839 10 6 -0.003010661 0.000500694 -0.000110919 11 1 -0.002223464 0.000505988 0.000432496 12 1 -0.001021319 -0.000258070 -0.000024302 13 6 0.001605311 -0.001431322 0.000505284 14 1 -0.000428782 0.000347215 0.000106110 15 1 0.000098722 -0.000052952 0.000236011 16 1 0.000172899 -0.000273720 0.000048043 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369566 RMS 0.003299240 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08390 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757206 1.218454 -0.222023 2 6 0 1.428295 -0.027144 0.289748 3 1 0 1.235796 2.109534 0.167525 4 1 0 0.798524 1.260354 -1.303996 5 6 0 1.333020 -1.192613 -0.316322 6 1 0 1.890238 0.036582 1.259330 7 1 0 1.716766 -2.095827 0.120643 8 1 0 0.871927 -1.295131 -1.277840 9 6 0 -1.333020 -1.192613 0.316322 10 6 0 -1.428295 -0.027144 -0.289748 11 1 0 -1.716766 -2.095827 -0.120643 12 1 0 -0.871928 -1.295131 1.277840 13 6 0 -0.757206 1.218454 0.222023 14 1 0 -1.890238 0.036582 -1.259330 15 1 0 -1.235796 2.109534 -0.167525 16 1 0 -0.798524 1.260354 1.303996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504588 0.000000 3 H 1.083891 2.148811 0.000000 4 H 1.083572 2.143428 1.754334 0.000000 5 C 2.480665 1.317086 3.338822 2.697820 0.000000 6 H 2.207939 1.075892 2.432584 3.043042 2.074631 7 H 3.467367 2.095534 4.233036 3.759883 1.074242 8 H 2.728740 2.091570 3.716614 2.556673 1.071276 9 C 3.236063 2.997313 4.186303 3.631248 2.740075 10 C 2.516449 2.914777 3.445558 2.764973 2.997313 11 H 4.137061 3.786724 5.146428 4.357862 3.186736 12 H 3.349892 2.806268 4.155363 3.998348 2.722803 13 C 1.578170 2.516449 2.183815 2.179630 3.236063 14 H 3.079251 3.662836 4.013120 2.954497 3.576252 15 H 2.183815 3.445558 2.494198 2.480148 4.186303 16 H 2.179630 2.764973 2.480148 3.058135 3.631248 6 7 8 9 10 6 H 0.000000 7 H 2.423606 0.000000 8 H 3.040994 1.819511 0.000000 9 C 3.576252 3.186736 2.722803 0.000000 10 C 3.662836 3.786724 2.806268 1.317086 0.000000 11 H 4.411573 3.442000 2.946448 1.074242 2.095534 12 H 3.066490 2.946448 3.093950 1.071276 2.091570 13 C 3.079251 4.137061 3.349892 2.480665 1.504588 14 H 4.542648 4.411573 3.066490 2.074631 1.075892 15 H 4.013120 5.146428 4.155363 3.338822 2.148811 16 H 2.954497 4.357862 3.998348 2.697820 2.143428 11 12 13 14 15 11 H 0.000000 12 H 1.819511 0.000000 13 C 3.467367 2.728740 0.000000 14 H 2.423606 3.040994 2.207939 0.000000 15 H 4.233036 3.716614 1.083891 2.432584 0.000000 16 H 3.759883 2.556673 1.083572 3.043042 1.754334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062734 3.6096650 2.3110503 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8544396784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676439419 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129601 -0.001469184 -0.000693519 2 6 0.003137292 0.000521407 -0.000012689 3 1 -0.000083135 -0.000046845 -0.000253136 4 1 -0.000162982 -0.000275388 -0.000062634 5 6 0.013512590 0.000704710 -0.001377923 6 1 0.000372798 0.000318692 -0.000083355 7 1 0.001888570 0.000468595 -0.000329539 8 1 0.000973152 -0.000221989 0.000004660 9 6 -0.013512590 0.000704712 0.001377923 10 6 -0.003137291 0.000521408 0.000012688 11 1 -0.001888570 0.000468595 0.000329539 12 1 -0.000973152 -0.000221989 -0.000004660 13 6 0.001129600 -0.001469184 0.000693520 14 1 -0.000372797 0.000318692 0.000083355 15 1 0.000083135 -0.000046845 0.000253136 16 1 0.000162982 -0.000275388 0.000062634 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512590 RMS 0.002917859 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39818 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754954 1.215171 -0.223735 2 6 0 1.435211 -0.025717 0.289700 3 1 0 1.233748 2.108558 0.160627 4 1 0 0.794270 1.252991 -1.306006 5 6 0 1.361262 -1.191011 -0.319145 6 1 0 1.899597 0.044579 1.257712 7 1 0 1.764394 -2.087229 0.114600 8 1 0 0.896326 -1.300350 -1.278312 9 6 0 -1.361262 -1.191011 0.319145 10 6 0 -1.435211 -0.025717 -0.289700 11 1 0 -1.764395 -2.087229 -0.114600 12 1 0 -0.896326 -1.300350 1.278312 13 6 0 -0.754954 1.215171 0.223735 14 1 0 -1.899597 0.044579 -1.257712 15 1 0 -1.233748 2.108558 -0.160627 16 1 0 -0.794270 1.252991 1.306006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505380 0.000000 3 H 1.084029 2.147645 0.000000 4 H 1.083645 2.142937 1.753895 0.000000 5 C 2.483228 1.316841 3.336704 2.696019 0.000000 6 H 2.207981 1.075938 2.430424 3.042147 2.074359 7 H 3.469767 2.094959 4.229460 3.757171 1.074177 8 H 2.731293 2.091351 3.715515 2.555530 1.071505 9 C 3.250046 3.029693 4.200757 3.641508 2.796347 10 C 2.518129 2.928314 3.446921 2.763794 3.029693 11 H 4.155102 3.827632 5.164227 4.373018 3.258033 12 H 3.363141 2.835155 4.172181 4.007039 2.767766 13 C 1.574818 2.518129 2.181068 2.177529 3.250046 14 H 3.079940 3.677006 4.011178 2.952882 3.611205 15 H 2.181068 3.446921 2.488321 2.481279 4.200757 16 H 2.177529 2.763794 2.481279 3.057133 3.641508 6 7 8 9 10 6 H 0.000000 7 H 2.422724 0.000000 8 H 3.040856 1.820144 0.000000 9 C 3.611205 3.258033 2.767766 0.000000 10 C 3.677006 3.827632 2.835155 1.316841 0.000000 11 H 4.455635 3.536225 3.008793 1.074177 2.094959 12 H 3.102651 3.008793 3.122487 1.071505 2.091351 13 C 3.079940 4.155102 3.363141 2.483228 1.505380 14 H 4.556450 4.455635 3.102651 2.074359 1.075938 15 H 4.011178 5.164227 4.172181 3.336704 2.147645 16 H 2.952882 4.373018 4.007039 2.696020 2.142937 11 12 13 14 15 11 H 0.000000 12 H 1.820144 0.000000 13 C 3.469767 2.731293 0.000000 14 H 2.422724 3.040856 2.207981 0.000000 15 H 4.229460 3.715515 1.084029 2.430424 0.000000 16 H 3.757171 2.555530 1.083645 3.042147 1.753895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203379 3.5402140 2.2866736 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3050416689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678390810 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867677 -0.001470413 -0.000833662 2 6 0.003075076 0.000532418 -0.000097951 3 1 -0.000076414 -0.000042867 -0.000268054 4 1 -0.000162925 -0.000275775 -0.000072131 5 6 0.011859098 0.000726833 -0.001008440 6 1 0.000315078 0.000292722 -0.000064394 7 1 0.001600487 0.000426400 -0.000242377 8 1 0.000913059 -0.000189319 -0.000006795 9 6 -0.011859098 0.000726835 0.001008440 10 6 -0.003075075 0.000532419 0.000097950 11 1 -0.001600487 0.000426400 0.000242377 12 1 -0.000913059 -0.000189318 0.000006796 13 6 0.000867676 -0.001470413 0.000833663 14 1 -0.000315077 0.000292722 0.000064394 15 1 0.000076414 -0.000042867 0.000268054 16 1 0.000162925 -0.000275775 0.000072132 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859098 RMS 0.002578684 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71247 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752912 1.211478 -0.225996 2 6 0 1.442727 -0.024090 0.289476 3 1 0 1.231624 2.107614 0.152402 4 1 0 0.789354 1.244650 -1.308587 5 6 0 1.389374 -1.189195 -0.321504 6 1 0 1.908438 0.052939 1.256393 7 1 0 1.810324 -2.078262 0.109867 8 1 0 0.922226 -1.305422 -1.279046 9 6 0 -1.389374 -1.189195 0.321504 10 6 0 -1.442727 -0.024090 -0.289476 11 1 0 -1.810324 -2.078262 -0.109867 12 1 0 -0.922226 -1.305422 1.279046 13 6 0 -0.752912 1.211478 0.225996 14 1 0 -1.908438 0.052939 -1.256393 15 1 0 -1.231624 2.107614 -0.152402 16 1 0 -0.789354 1.244650 1.308587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506050 0.000000 3 H 1.084163 2.146513 0.000000 4 H 1.083712 2.142523 1.753510 0.000000 5 C 2.485446 1.316667 3.334430 2.694060 0.000000 6 H 2.207925 1.075988 2.428696 3.041653 2.074147 7 H 3.471789 2.094519 4.225904 3.754483 1.074113 8 H 2.733564 2.091170 3.713972 2.553703 1.071738 9 C 3.263799 3.062563 4.215113 3.650706 2.852175 10 C 2.520216 2.942963 3.448416 2.762331 3.062563 11 H 4.172057 3.868002 5.181100 4.386001 3.327657 12 H 3.377281 2.866019 4.190133 4.015996 2.814030 13 C 1.572197 2.520216 2.178729 2.175920 3.263799 14 H 3.080052 3.691335 4.008290 2.949743 3.645886 15 H 2.178729 3.448416 2.482035 2.483107 4.215113 16 H 2.175920 2.762331 2.483107 3.056454 3.650706 6 7 8 9 10 6 H 0.000000 7 H 2.422017 0.000000 8 H 3.040758 1.820736 0.000000 9 C 3.645886 3.327657 2.814030 0.000000 10 C 3.691335 3.868002 2.866019 1.316667 0.000000 11 H 4.498653 3.627310 3.071008 1.074113 2.094519 12 H 3.139796 3.071008 3.153703 1.071738 2.091170 13 C 3.080052 4.172057 3.377281 2.485446 1.506050 14 H 4.569753 4.498653 3.139796 2.074147 1.075988 15 H 4.008290 5.181100 4.190133 3.334430 2.146513 16 H 2.949743 4.386001 4.015996 2.694060 2.142523 11 12 13 14 15 11 H 0.000000 12 H 1.820736 0.000000 13 C 3.471789 2.733564 0.000000 14 H 2.422017 3.040758 2.207925 0.000000 15 H 4.225904 3.713972 1.084163 2.428696 0.000000 16 H 3.754483 2.553703 1.083712 3.041653 1.753510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362580 3.4714077 2.2624161 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7610250539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109958 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713484 -0.001438620 -0.000945591 2 6 0.002884467 0.000530543 -0.000157430 3 1 -0.000071684 -0.000040893 -0.000281289 4 1 -0.000166506 -0.000275037 -0.000077967 5 6 0.010392465 0.000732261 -0.000714848 6 1 0.000256469 0.000267988 -0.000048360 7 1 0.001355492 0.000384669 -0.000170110 8 1 0.000849057 -0.000160911 -0.000013417 9 6 -0.010392465 0.000732262 0.000714849 10 6 -0.002884467 0.000530543 0.000157430 11 1 -0.001355492 0.000384669 0.000170110 12 1 -0.000849057 -0.000160911 0.000013417 13 6 0.000713483 -0.001438620 0.000945591 14 1 -0.000256468 0.000267988 0.000048360 15 1 0.000071684 -0.000040893 0.000281289 16 1 0.000166506 -0.000275037 0.000077967 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392465 RMS 0.002275287 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02678 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750945 1.207409 -0.228849 2 6 0 1.450594 -0.022269 0.289086 3 1 0 1.229429 2.106688 0.142692 4 1 0 0.783610 1.235247 -1.311774 5 6 0 1.417340 -1.187177 -0.323424 6 1 0 1.916467 0.061645 1.255412 7 1 0 1.854615 -2.068978 0.106465 8 1 0 0.949529 -1.310356 -1.280033 9 6 0 -1.417340 -1.187177 0.323424 10 6 0 -1.450594 -0.022268 -0.289086 11 1 0 -1.854615 -2.068978 -0.106465 12 1 0 -0.949530 -1.310356 1.280033 13 6 0 -0.750945 1.207409 0.228849 14 1 0 -1.916467 0.061645 -1.255412 15 1 0 -1.229429 2.106688 -0.142692 16 1 0 -0.783609 1.235247 1.311774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506610 0.000000 3 H 1.084293 2.145414 0.000000 4 H 1.083775 2.142188 1.753179 0.000000 5 C 2.487382 1.316543 3.331984 2.691949 0.000000 6 H 2.207770 1.076041 2.427420 3.041571 2.073983 7 H 3.473505 2.094183 4.222364 3.751848 1.074052 8 H 2.735611 2.091022 3.711965 2.551203 1.071970 9 C 3.277272 3.095680 4.229373 3.658714 2.907545 10 C 2.522402 2.958239 3.449843 2.760236 3.095680 11 H 4.187915 3.907670 5.197075 4.396692 3.395634 12 H 3.392268 2.898576 4.209228 4.025088 2.861524 13 C 1.570084 2.522402 2.176697 2.174662 3.277272 14 H 3.079236 3.705349 4.004192 2.944644 3.680003 15 H 2.176697 3.449843 2.475365 2.485656 4.229373 16 H 2.174662 2.760236 2.485656 3.056008 3.658714 6 7 8 9 10 6 H 0.000000 7 H 2.421458 0.000000 8 H 3.040697 1.821281 0.000000 9 C 3.680003 3.395634 2.861524 0.000000 10 C 3.705349 3.907670 2.898576 1.316543 0.000000 11 H 4.540409 3.715336 3.133049 1.074052 2.094183 12 H 3.177566 3.133049 3.187533 1.071970 2.091022 13 C 3.079236 4.187915 3.392268 2.487382 1.506610 14 H 4.582097 4.540409 3.177566 2.073983 1.076041 15 H 4.004192 5.197075 4.209228 3.331984 2.145414 16 H 2.944644 4.396692 4.025088 2.691949 2.142188 11 12 13 14 15 11 H 0.000000 12 H 1.821281 0.000000 13 C 3.473505 2.735611 0.000000 14 H 2.421458 3.040697 2.207770 0.000000 15 H 4.222364 3.711965 1.084293 2.427420 0.000000 16 H 3.751848 2.551203 1.083775 3.041571 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538883 3.4039008 2.2385202 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2292872796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623481 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617427 -0.001379992 -0.001033634 2 6 0.002617197 0.000515285 -0.000200116 3 1 -0.000067187 -0.000040736 -0.000291999 4 1 -0.000170520 -0.000272552 -0.000080209 5 6 0.009095604 0.000725193 -0.000484210 6 1 0.000198801 0.000243690 -0.000034949 7 1 0.001147757 0.000345397 -0.000110986 8 1 0.000785612 -0.000136285 -0.000017013 9 6 -0.009095604 0.000725194 0.000484210 10 6 -0.002617197 0.000515286 0.000200115 11 1 -0.001147757 0.000345397 0.000110986 12 1 -0.000785612 -0.000136285 0.000017013 13 6 0.000617426 -0.001379992 0.001033634 14 1 -0.000198801 0.000243690 0.000034949 15 1 0.000067187 -0.000040736 0.000291999 16 1 0.000170520 -0.000272552 0.000080209 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095604 RMS 0.002004017 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006311943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34108 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748964 1.203000 -0.232333 2 6 0 1.458592 -0.020266 0.288538 3 1 0 1.227194 2.105762 0.131373 4 1 0 0.776924 1.224725 -1.315590 5 6 0 1.445144 -1.184965 -0.324932 6 1 0 1.923396 0.070656 1.254805 7 1 0 1.897331 -2.059413 0.104404 8 1 0 0.978190 -1.315160 -1.281286 9 6 0 -1.445144 -1.184965 0.324932 10 6 0 -1.458592 -0.020266 -0.288538 11 1 0 -1.897331 -2.059412 -0.104404 12 1 0 -0.978190 -1.315160 1.281286 13 6 0 -0.748964 1.203000 0.232333 14 1 0 -1.923396 0.070656 -1.254805 15 1 0 -1.227194 2.105762 -0.131373 16 1 0 -0.776924 1.224725 1.315590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507069 0.000000 3 H 1.084419 2.144351 0.000000 4 H 1.083836 2.141939 1.752904 0.000000 5 C 2.489100 1.316454 3.329355 2.689709 0.000000 6 H 2.207504 1.076096 2.426614 3.041909 2.073856 7 H 3.474978 2.093924 4.218826 3.749301 1.073993 8 H 2.737512 2.090904 3.709490 2.548078 1.072198 9 C 3.290446 3.128822 4.243553 3.665447 2.962445 10 C 2.524449 2.973714 3.451053 2.757239 3.128822 11 H 4.202688 3.946485 5.212191 4.405017 3.461998 12 H 3.408113 2.932610 4.229506 4.034254 2.910228 13 C 1.568345 2.524449 2.174943 2.173677 3.290446 14 H 3.077201 3.718604 3.998671 2.937226 3.713261 15 H 2.174943 3.451053 2.468412 2.488993 4.243553 16 H 2.173677 2.757239 2.488993 3.055741 3.665447 6 7 8 9 10 6 H 0.000000 7 H 2.421011 0.000000 8 H 3.040667 1.821777 0.000000 9 C 3.713261 3.461998 2.910228 0.000000 10 C 3.718604 3.946485 2.932610 1.316454 0.000000 11 H 4.580677 3.800404 3.194931 1.073993 2.093924 12 H 3.215647 3.194931 3.224002 1.072198 2.090904 13 C 3.077201 4.202688 3.408113 2.489100 1.507069 14 H 4.593033 4.580677 3.215647 2.073856 1.076096 15 H 3.998671 5.212191 4.229506 3.329355 2.144351 16 H 2.937226 4.405017 4.034254 2.689709 2.141939 11 12 13 14 15 11 H 0.000000 12 H 1.821777 0.000000 13 C 3.474978 2.737512 0.000000 14 H 2.421011 3.040667 2.207504 0.000000 15 H 4.218826 3.709490 1.084419 2.426614 0.000000 16 H 3.749301 2.548078 1.083836 3.041909 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730733 3.3381582 2.2151664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7145936821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955288 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554245 -0.001302063 -0.001096112 2 6 0.002313493 0.000487772 -0.000231364 3 1 -0.000063010 -0.000042271 -0.000298907 4 1 -0.000173077 -0.000267635 -0.000078556 5 6 0.007951516 0.000709944 -0.000306236 6 1 0.000144303 0.000219493 -0.000024328 7 1 0.000971761 0.000309336 -0.000063527 8 1 0.000724746 -0.000114575 -0.000018321 9 6 -0.007951516 0.000709944 0.000306236 10 6 -0.002313493 0.000487772 0.000231364 11 1 -0.000971761 0.000309336 0.000063527 12 1 -0.000724746 -0.000114574 0.000018321 13 6 0.000554244 -0.001302063 0.001096112 14 1 -0.000144303 0.000219493 0.000024328 15 1 0.000063010 -0.000042271 0.000298907 16 1 0.000173077 -0.000267635 0.000078556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951516 RMS 0.001762188 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006524228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65539 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746908 1.198288 -0.236464 2 6 0 1.466533 -0.018105 0.287831 3 1 0 1.224946 2.104812 0.118390 4 1 0 0.769238 1.213070 -1.320026 5 6 0 1.472769 -1.182566 -0.326060 6 1 0 1.928986 0.079903 1.254600 7 1 0 1.938538 -2.049592 0.103670 8 1 0 1.008175 -1.319823 -1.282823 9 6 0 -1.472769 -1.182566 0.326060 10 6 0 -1.466533 -0.018105 -0.287831 11 1 0 -1.938538 -2.049591 -0.103670 12 1 0 -1.008175 -1.319823 1.282824 13 6 0 -0.746908 1.198288 0.236464 14 1 0 -1.928986 0.079903 -1.254599 15 1 0 -1.224946 2.104812 -0.118390 16 1 0 -0.769238 1.213070 1.320026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507434 0.000000 3 H 1.084541 2.143327 0.000000 4 H 1.083894 2.141779 1.752689 0.000000 5 C 2.490655 1.316385 3.326531 2.687377 0.000000 6 H 2.207116 1.076155 2.426294 3.042660 2.073752 7 H 3.476261 2.093715 4.215270 3.746883 1.073938 8 H 2.739345 2.090817 3.706551 2.544410 1.072419 9 C 3.303311 3.161792 4.257658 3.670867 3.016863 10 C 2.526177 2.989024 3.451935 2.753160 3.161792 11 H 4.216393 3.984309 5.226472 4.410956 3.526785 12 H 3.424825 2.967939 4.250983 4.043460 2.960140 13 C 1.566890 2.526177 2.173462 2.172919 3.303311 14 H 3.073726 3.730717 3.991572 2.927244 3.745391 15 H 2.173462 3.451935 2.461307 2.493171 4.257658 16 H 2.172919 2.753160 2.493171 3.055615 3.670867 6 7 8 9 10 6 H 0.000000 7 H 2.420636 0.000000 8 H 3.040665 1.822224 0.000000 9 C 3.745391 3.526785 2.960140 0.000000 10 C 3.730717 3.984309 2.967939 1.316385 0.000000 11 H 4.619241 3.882616 3.256698 1.073938 2.093715 12 H 3.253759 3.256698 3.263160 1.072419 2.090817 13 C 3.073726 4.216393 3.424825 2.490655 1.507434 14 H 4.602176 4.619241 3.253759 2.073752 1.076155 15 H 3.991572 5.226472 4.250983 3.326531 2.143327 16 H 2.927244 4.410956 4.043460 2.687377 2.141779 11 12 13 14 15 11 H 0.000000 12 H 1.822224 0.000000 13 C 3.476261 2.739345 0.000000 14 H 2.420636 3.040665 2.207116 0.000000 15 H 4.215270 3.706551 1.084541 2.426294 0.000000 16 H 3.746883 2.544410 1.083894 3.042660 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936738 3.2744981 2.1924878 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2203041784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684126818 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509188 -0.001211867 -0.001129757 2 6 0.002003216 0.000449655 -0.000253738 3 1 -0.000059599 -0.000045328 -0.000300798 4 1 -0.000172911 -0.000259758 -0.000072835 5 6 0.006943852 0.000690109 -0.000172854 6 1 0.000095123 0.000195336 -0.000016823 7 1 0.000822788 0.000276804 -0.000026716 8 1 0.000666985 -0.000094952 -0.000017538 9 6 -0.006943852 0.000690110 0.000172854 10 6 -0.002003216 0.000449655 0.000253737 11 1 -0.000822788 0.000276804 0.000026716 12 1 -0.000666985 -0.000094952 0.000017538 13 6 0.000509188 -0.001211867 0.001129757 14 1 -0.000095122 0.000195336 0.000016823 15 1 0.000059599 -0.000045328 0.000300798 16 1 0.000172911 -0.000259758 0.000072835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943852 RMS 0.001547332 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006986545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96969 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744736 1.193307 -0.241222 2 6 0 1.474276 -0.015814 0.286967 3 1 0 1.222695 2.103806 0.103782 4 1 0 0.760558 1.200318 -1.325033 5 6 0 1.500202 -1.179977 -0.326854 6 1 0 1.933075 0.089297 1.254799 7 1 0 1.978310 -2.039533 0.104199 8 1 0 1.039438 -1.324313 -1.284665 9 6 0 -1.500202 -1.179977 0.326854 10 6 0 -1.474276 -0.015814 -0.286967 11 1 0 -1.978310 -2.039533 -0.104199 12 1 0 -1.039438 -1.324313 1.284665 13 6 0 -0.744736 1.193307 0.241222 14 1 0 -1.933075 0.089297 -1.254799 15 1 0 -1.222695 2.103806 -0.103782 16 1 0 -0.760558 1.200318 1.325033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 H 1.084657 2.142345 0.000000 4 H 1.083949 2.141708 1.752534 0.000000 5 C 2.492095 1.316329 3.323506 2.685002 0.000000 6 H 2.206597 1.076218 2.426464 3.043796 2.073659 7 H 3.477396 2.093536 4.211676 3.744631 1.073886 8 H 2.741174 2.090761 3.703157 2.540308 1.072631 9 C 3.315861 3.194430 4.271669 3.674992 3.070790 10 C 2.527465 3.003891 3.452409 2.747915 3.194430 11 H 4.229068 4.021045 5.239939 4.414574 3.590050 12 H 3.442386 3.004385 4.273609 4.052686 3.011245 13 C 1.565656 2.527465 2.172253 2.172352 3.315861 14 H 3.068688 3.741408 3.982823 2.914611 3.776179 15 H 2.172253 3.452409 2.454184 2.498207 4.271669 16 H 2.172352 2.747915 2.498207 3.055591 3.674992 6 7 8 9 10 6 H 0.000000 7 H 2.420298 0.000000 8 H 3.040684 1.822626 0.000000 9 C 3.776179 3.590050 3.011245 0.000000 10 C 3.741408 4.021045 3.004385 1.316329 0.000000 11 H 4.655935 3.962105 3.318410 1.073886 2.093536 12 H 3.291659 3.318410 3.305024 1.072631 2.090761 13 C 3.068688 4.229068 3.442386 2.492095 1.507709 14 H 4.609252 4.655935 3.291659 2.073659 1.076218 15 H 3.982823 5.239939 4.273609 3.323506 2.142345 16 H 2.914611 4.414574 4.052686 2.685002 2.141708 11 12 13 14 15 11 H 0.000000 12 H 1.822626 0.000000 13 C 3.477396 2.741174 0.000000 14 H 2.420298 3.040684 2.206597 0.000000 15 H 4.211676 3.703157 1.084657 2.426464 0.000000 16 H 3.744631 2.540308 1.083949 3.043796 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155842 3.2131036 2.1705695 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7485560336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157049 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472683 -0.001115060 -0.001131764 2 6 0.001707474 0.000402654 -0.000268139 3 1 -0.000057226 -0.000049572 -0.000296716 4 1 -0.000169180 -0.000248576 -0.000063269 5 6 0.006057132 0.000668165 -0.000077592 6 1 0.000052986 0.000171296 -0.000012604 7 1 0.000696816 0.000247889 0.000000216 8 1 0.000612063 -0.000076798 -0.000014757 9 6 -0.006057132 0.000668166 0.000077592 10 6 -0.001707474 0.000402654 0.000268139 11 1 -0.000696816 0.000247889 -0.000000216 12 1 -0.000612063 -0.000076797 0.000014757 13 6 0.000472682 -0.001115060 0.001131765 14 1 -0.000052985 0.000171296 0.000012604 15 1 0.000057226 -0.000049572 0.000296716 16 1 0.000169180 -0.000248576 0.000063269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057132 RMS 0.001356876 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007810231 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28400 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742430 1.188091 -0.246549 2 6 0 1.481724 -0.013433 0.285951 3 1 0 1.220434 2.102703 0.087695 4 1 0 0.750965 1.186564 -1.330514 5 6 0 1.527433 -1.177192 -0.327372 6 1 0 1.935606 0.098726 1.255383 7 1 0 2.016753 -2.029249 0.105868 8 1 0 1.071903 -1.328575 -1.286820 9 6 0 -1.527433 -1.177192 0.327372 10 6 0 -1.481724 -0.013433 -0.285951 11 1 0 -2.016753 -2.029249 -0.105868 12 1 0 -1.071903 -1.328575 1.286821 13 6 0 -0.742430 1.188091 0.246549 14 1 0 -1.935606 0.098726 -1.255383 15 1 0 -1.220434 2.102703 -0.087695 16 1 0 -0.750965 1.186564 1.330514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141404 0.000000 4 H 1.084000 2.141719 1.752435 0.000000 5 C 2.493457 1.316279 3.320277 2.682636 0.000000 6 H 2.205943 1.076284 2.427116 3.045263 2.073568 7 H 3.478416 2.093370 4.208026 3.742575 1.073840 8 H 2.743050 2.090732 3.699327 2.535908 1.072831 9 C 3.328097 3.226620 4.285549 3.677911 3.124243 10 C 2.528255 3.018128 3.452434 2.741534 3.226620 11 H 4.240773 4.056646 5.252606 4.416047 3.651893 12 H 3.460727 3.041767 4.297252 4.061922 3.063508 13 C 1.564594 2.528255 2.171309 2.171949 3.328097 14 H 3.062081 3.750525 3.972452 2.899432 3.805498 15 H 2.171309 3.452434 2.447161 2.504062 4.285549 16 H 2.171949 2.741534 2.504062 3.055629 3.677911 6 7 8 9 10 6 H 0.000000 7 H 2.419968 0.000000 8 H 3.040718 1.822983 0.000000 9 C 3.805498 3.651893 3.063508 0.000000 10 C 3.750525 4.056646 3.041767 1.316279 0.000000 11 H 4.690674 4.039060 3.380146 1.073840 2.093370 12 H 3.329157 3.380146 3.349557 1.072831 2.090732 13 C 3.062081 4.240773 3.460727 2.493457 1.507903 14 H 4.614134 4.690674 3.329157 2.073568 1.076284 15 H 3.972452 5.252606 4.297252 3.320277 2.141404 16 H 2.899432 4.416047 4.061922 2.682636 2.141719 11 12 13 14 15 11 H 0.000000 12 H 1.822983 0.000000 13 C 3.478416 2.743050 0.000000 14 H 2.419968 3.040718 2.205943 0.000000 15 H 4.208026 3.699327 1.084768 2.427115 0.000000 16 H 3.742575 2.535908 1.084000 3.045263 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387426 3.1540202 2.1494431 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3001717659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062410 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438286 -0.001015785 -0.001100921 2 6 0.001439809 0.000348458 -0.000274763 3 1 -0.000055835 -0.000054456 -0.000286084 4 1 -0.000161440 -0.000233951 -0.000050592 5 6 0.005276676 0.000645491 -0.000014982 6 1 0.000018995 0.000147515 -0.000011483 7 1 0.000590349 0.000222457 0.000018068 8 1 0.000559384 -0.000059730 -0.000010266 9 6 -0.005276676 0.000645492 0.000014982 10 6 -0.001439809 0.000348458 0.000274763 11 1 -0.000590349 0.000222457 -0.000018068 12 1 -0.000559384 -0.000059730 0.000010266 13 6 0.000438286 -0.001015785 0.001100921 14 1 -0.000018995 0.000147515 0.000011483 15 1 0.000055835 -0.000054456 0.000286084 16 1 0.000161440 -0.000233951 0.000050592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276676 RMS 0.001188040 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009079586 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59831 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739993 1.182667 -0.252341 2 6 0 1.488834 -0.011007 0.284796 3 1 0 1.218138 2.101455 0.070386 4 1 0 0.740618 1.171960 -1.336335 5 6 0 1.554474 -1.174197 -0.327689 6 1 0 1.936632 0.108063 1.256307 7 1 0 2.054013 -2.018742 0.108486 8 1 0 1.105465 -1.332528 -1.289296 9 6 0 -1.554474 -1.174197 0.327689 10 6 0 -1.488834 -0.011007 -0.284796 11 1 0 -2.054013 -2.018741 -0.108486 12 1 0 -1.105465 -1.332527 1.289296 13 6 0 -0.739993 1.182667 0.252341 14 1 0 -1.936632 0.108063 -1.256307 15 1 0 -1.218138 2.101455 -0.070386 16 1 0 -0.740618 1.171960 1.336335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084872 2.140501 0.000000 4 H 1.084047 2.141799 1.752384 0.000000 5 C 2.494768 1.316229 3.316848 2.680332 0.000000 6 H 2.205162 1.076352 2.428221 3.046985 2.073470 7 H 3.479348 2.093206 4.204302 3.740734 1.073798 8 H 2.745004 2.090730 3.695087 2.531360 1.073017 9 C 3.340033 3.258308 4.299242 3.679793 3.177275 10 C 2.528553 3.031656 3.452006 2.734154 3.258308 11 H 4.251609 4.091140 5.264502 4.415671 3.712477 12 H 3.479736 3.079906 4.321702 4.071169 3.116887 13 C 1.563670 2.528553 2.170612 2.171685 3.340033 14 H 3.054021 3.758057 3.960593 2.882004 3.833320 15 H 2.170612 3.452006 2.440339 2.510640 4.299242 16 H 2.171685 2.734154 2.510640 3.055688 3.679793 6 7 8 9 10 6 H 0.000000 7 H 2.419622 0.000000 8 H 3.040762 1.823301 0.000000 9 C 3.833320 3.712477 3.116887 0.000000 10 C 3.758057 4.091140 3.079906 1.316229 0.000000 11 H 4.723473 4.113751 3.442020 1.073798 2.093206 12 H 3.366117 3.442020 3.396667 1.073017 2.090730 13 C 3.054021 4.251609 3.479736 2.494768 1.508024 14 H 4.616861 4.723474 3.366117 2.073470 1.076352 15 H 3.960593 5.264502 4.321702 3.316848 2.140501 16 H 2.882004 4.415671 4.071169 2.680332 2.141799 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 C 3.479348 2.745004 0.000000 14 H 2.419622 3.040762 2.205162 0.000000 15 H 4.204302 3.695087 1.084872 2.428221 0.000000 16 H 3.740734 2.531360 1.084047 3.046985 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631358 3.0971568 2.1290811 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8745365247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686856756 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401793 -0.000916894 -0.001038346 2 6 0.001207154 0.000288673 -0.000273699 3 1 -0.000055066 -0.000059219 -0.000268812 4 1 -0.000149679 -0.000215990 -0.000036013 5 6 0.004588567 0.000622700 0.000019909 6 1 -0.000006547 0.000124143 -0.000012836 7 1 0.000500212 0.000200125 0.000027875 8 1 0.000508420 -0.000043538 -0.000004663 9 6 -0.004588567 0.000622700 -0.000019909 10 6 -0.001207154 0.000288673 0.000273699 11 1 -0.000500212 0.000200125 -0.000027875 12 1 -0.000508420 -0.000043538 0.000004663 13 6 0.000401793 -0.000916894 0.001038346 14 1 0.000006547 0.000124143 0.000012836 15 1 0.000055066 -0.000059219 0.000268812 16 1 0.000149679 -0.000215990 0.000036013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588567 RMS 0.001037928 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010818550 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91263 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737449 1.177058 -0.258459 2 6 0 1.495608 -0.008591 0.283522 3 1 0 1.215772 2.100014 0.052211 4 1 0 0.729743 1.156707 -1.342328 5 6 0 1.581359 -1.170971 -0.327901 6 1 0 1.936295 0.117162 1.257518 7 1 0 2.090276 -2.008009 0.111795 8 1 0 1.140012 -1.336067 -1.292105 9 6 0 -1.581359 -1.170971 0.327901 10 6 0 -1.495608 -0.008591 -0.283522 11 1 0 -2.090277 -2.008009 -0.111795 12 1 0 -1.140012 -1.336067 1.292105 13 6 0 -0.737449 1.177058 0.258459 14 1 0 -1.936295 0.117162 -1.257518 15 1 0 -1.215771 2.100014 -0.052211 16 1 0 -0.729742 1.156707 1.342328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 H 1.084968 2.139632 0.000000 4 H 1.084088 2.141929 1.752368 0.000000 5 C 2.496047 1.316176 3.313228 2.678133 0.000000 6 H 2.204268 1.076423 2.429737 3.048872 2.073359 7 H 3.480213 2.093035 4.200495 3.739111 1.073761 8 H 2.747049 2.090752 3.690471 2.526809 1.073188 9 C 3.351705 3.289502 4.312689 3.680888 3.229993 10 C 2.528425 3.044490 3.451161 2.726018 3.289502 11 H 4.261712 4.124624 5.275671 4.413858 3.772034 12 H 3.499272 3.118642 4.346688 4.080458 3.171361 13 C 1.562858 2.528425 2.170127 2.171539 3.351705 14 H 3.044734 3.764118 3.947482 2.862797 3.859710 15 H 2.170127 3.451161 2.433784 2.517788 4.312689 16 H 2.171539 2.726018 2.517788 3.055729 3.680888 6 7 8 9 10 6 H 0.000000 7 H 2.419244 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.859710 3.772034 3.171361 0.000000 10 C 3.764118 4.124624 3.118642 1.316176 0.000000 11 H 4.754435 4.186528 3.504197 1.073761 2.093035 12 H 3.402460 3.504197 3.446251 1.073188 2.090752 13 C 3.044734 4.261712 3.499272 2.496047 1.508083 14 H 4.617614 4.754435 3.402460 2.073359 1.076423 15 H 3.947482 5.275671 4.346688 3.313228 2.139632 16 H 2.862797 4.413858 4.080458 2.678133 2.141929 11 12 13 14 15 11 H 0.000000 12 H 1.823580 0.000000 13 C 3.480213 2.747049 0.000000 14 H 2.419244 3.040808 2.204268 0.000000 15 H 4.200495 3.690471 1.084968 2.429737 0.000000 16 H 3.739111 2.526809 1.084088 3.048872 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887970 3.0423008 2.1094006 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4696338112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551542 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361059 -0.000820190 -0.000947631 2 6 0.001010713 0.000224894 -0.000265186 3 1 -0.000054324 -0.000063048 -0.000245403 4 1 -0.000134318 -0.000195122 -0.000021044 5 6 0.003979732 0.000599954 0.000031793 6 1 -0.000024058 0.000101324 -0.000015751 7 1 0.000423656 0.000180326 0.000030922 8 1 0.000458763 -0.000028139 0.000001273 9 6 -0.003979732 0.000599955 -0.000031793 10 6 -0.001010713 0.000224894 0.000265186 11 1 -0.000423656 0.000180326 -0.000030922 12 1 -0.000458763 -0.000028139 -0.000001273 13 6 0.000361059 -0.000820190 0.000947631 14 1 0.000024058 0.000101324 0.000015751 15 1 0.000054324 -0.000063048 0.000245403 16 1 0.000134318 -0.000195122 0.000021044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979732 RMS 0.000903737 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012981060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22696 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734839 1.171286 -0.264731 2 6 0 1.502087 -0.006246 0.282162 3 1 0 1.213303 2.098331 0.033607 4 1 0 0.718622 1.141044 -1.348311 5 6 0 1.608144 -1.167486 -0.328125 6 1 0 1.934793 0.125854 1.258970 7 1 0 2.125760 -1.997047 0.115488 8 1 0 1.175439 -1.339058 -1.295282 9 6 0 -1.608144 -1.167486 0.328125 10 6 0 -1.502087 -0.006246 -0.282162 11 1 0 -2.125760 -1.997047 -0.115488 12 1 0 -1.175439 -1.339058 1.295282 13 6 0 -0.734839 1.171286 0.264731 14 1 0 -1.934793 0.125854 -1.258970 15 1 0 -1.213303 2.098331 -0.033607 16 1 0 -0.718622 1.141044 1.348310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085056 2.138790 0.000000 4 H 1.084123 2.142086 1.752371 0.000000 5 C 2.497305 1.316121 3.309427 2.676068 0.000000 6 H 2.203289 1.076494 2.431610 3.050835 2.073233 7 H 3.481028 2.092854 4.196594 3.737694 1.073727 8 H 2.749180 2.090794 3.685516 2.522380 1.073343 9 C 3.363168 3.320260 4.325836 3.681519 3.282555 10 C 2.527988 3.056718 3.449971 2.717443 3.320260 11 H 4.271257 4.157245 5.286179 4.411120 3.830852 12 H 3.519180 3.157838 4.371905 4.089860 3.226952 13 C 1.562141 2.527988 2.169813 2.171490 3.363168 14 H 3.034531 3.768910 3.933438 2.842395 3.884791 15 H 2.169813 3.449971 2.427537 2.525307 4.325836 16 H 2.171490 2.717443 2.525307 3.055722 3.681519 6 7 8 9 10 6 H 0.000000 7 H 2.418828 0.000000 8 H 3.040854 1.823824 0.000000 9 C 3.884791 3.830852 3.226952 0.000000 10 C 3.768910 4.157245 3.157838 1.316121 0.000000 11 H 4.783716 4.257790 3.566900 1.073727 2.092854 12 H 3.438143 3.566900 3.498235 1.073343 2.090794 13 C 3.034531 4.271257 3.519180 2.497305 1.508092 14 H 4.616679 4.783716 3.438143 2.073233 1.076494 15 H 3.933438 5.286179 4.371905 3.309427 2.138790 16 H 2.842395 4.411120 4.089860 2.676068 2.142086 11 12 13 14 15 11 H 0.000000 12 H 1.823824 0.000000 13 C 3.481028 2.749180 0.000000 14 H 2.418828 3.040854 2.203289 0.000000 15 H 4.196594 3.685516 1.085056 2.431610 0.000000 16 H 3.737694 2.522380 1.084123 3.050835 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157996 2.9891539 2.0902770 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0823289394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156211 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315600 -0.000726772 -0.000834798 2 6 0.000847393 0.000158612 -0.000249845 3 1 -0.000052961 -0.000065176 -0.000216949 4 1 -0.000116192 -0.000172061 -0.000007229 5 6 0.003438286 0.000577314 0.000025342 6 1 -0.000034710 0.000079174 -0.000019208 7 1 0.000358182 0.000162393 0.000028736 8 1 0.000410400 -0.000013483 0.000006730 9 6 -0.003438286 0.000577314 -0.000025342 10 6 -0.000847393 0.000158612 0.000249845 11 1 -0.000358182 0.000162393 -0.000028736 12 1 -0.000410400 -0.000013483 -0.000006730 13 6 0.000315600 -0.000726772 0.000834798 14 1 0.000034710 0.000079174 0.000019208 15 1 0.000052961 -0.000065176 0.000216948 16 1 0.000116192 -0.000172061 0.000007228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438286 RMS 0.000783032 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015492062 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54130 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732224 1.165369 -0.270970 2 6 0 1.508323 -0.004046 0.280761 3 1 0 1.210711 2.096366 0.015063 4 1 0 0.707579 1.125237 -1.354098 5 6 0 1.634904 -1.163704 -0.328498 6 1 0 1.932320 0.133937 1.260646 7 1 0 2.160678 -1.985858 0.119217 8 1 0 1.211678 -1.341327 -1.298907 9 6 0 -1.634904 -1.163703 0.328498 10 6 0 -1.508323 -0.004046 -0.280761 11 1 0 -2.160678 -1.985858 -0.119217 12 1 0 -1.211678 -1.341327 1.298907 13 6 0 -0.732224 1.165369 0.270970 14 1 0 -1.932320 0.133937 -1.260646 15 1 0 -1.210711 2.096366 -0.015063 16 1 0 -0.707579 1.125237 1.354098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137966 0.000000 4 H 1.084151 2.142250 1.752380 0.000000 5 C 2.498543 1.316064 3.305454 2.674142 0.000000 6 H 2.202256 1.076563 2.433788 3.052794 2.073091 7 H 3.481803 2.092663 4.192593 3.736451 1.073697 8 H 2.751373 2.090854 3.680252 2.518154 1.073482 9 C 3.374497 3.350666 4.338642 3.682065 3.335159 10 C 2.527386 3.068463 3.448535 2.708793 3.350666 11 H 4.280436 4.189168 5.296116 4.408031 3.889239 12 H 3.539321 3.197397 4.397040 4.099503 3.283752 13 C 1.561507 2.527386 2.169617 2.171517 3.374497 14 H 3.023757 3.772665 3.918827 2.821432 3.908690 15 H 2.169617 3.448535 2.421609 2.532971 4.338642 16 H 2.171517 2.708793 2.532971 3.055650 3.682065 6 7 8 9 10 6 H 0.000000 7 H 2.418375 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.908690 3.889239 3.283752 0.000000 10 C 3.772665 4.189168 3.197397 1.316064 0.000000 11 H 4.811464 4.327929 3.630409 1.073697 2.092663 12 H 3.473124 3.630409 3.552646 1.073482 2.090854 13 C 3.023757 4.280436 3.539321 2.498543 1.508068 14 H 4.614365 4.811464 3.473124 2.073091 1.076563 15 H 3.918827 5.296116 4.397040 3.305454 2.137966 16 H 2.821432 4.408031 4.099503 2.674142 2.142250 11 12 13 14 15 11 H 0.000000 12 H 1.824034 0.000000 13 C 3.481803 2.751373 0.000000 14 H 2.418375 3.040895 2.202256 0.000000 15 H 4.192593 3.680252 1.085136 2.433788 0.000000 16 H 3.736451 2.518154 1.084151 3.052794 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442416 2.9373843 2.0715674 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7088937345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678754 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266430 -0.000637252 -0.000707632 2 6 0.000711225 0.000091157 -0.000228734 3 1 -0.000050410 -0.000065046 -0.000185037 4 1 -0.000096445 -0.000147742 0.000004113 5 6 0.002953977 0.000554970 0.000005245 6 1 -0.000040218 0.000057768 -0.000022387 7 1 0.000301676 0.000145647 0.000022979 8 1 0.000363702 0.000000496 0.000011147 9 6 -0.002953977 0.000554970 -0.000005245 10 6 -0.000711225 0.000091157 0.000228734 11 1 -0.000301676 0.000145647 -0.000022979 12 1 -0.000363702 0.000000496 -0.000011147 13 6 0.000266430 -0.000637252 0.000707632 14 1 0.000040218 0.000057768 0.000022387 15 1 0.000050410 -0.000065046 0.000185037 16 1 0.000096445 -0.000147742 -0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953977 RMS 0.000673951 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018291028 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85563 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729672 1.159330 -0.276979 2 6 0 1.514359 -0.002078 0.279375 3 1 0 1.207999 2.094085 -0.002903 4 1 0 0.696957 1.109567 -1.359516 5 6 0 1.661717 -1.159579 -0.329186 6 1 0 1.929002 0.141157 1.262579 7 1 0 2.195208 -1.974460 0.122612 8 1 0 1.248719 -1.342645 -1.303123 9 6 0 -1.661717 -1.159579 0.329186 10 6 0 -1.514359 -0.002078 -0.279375 11 1 0 -2.195208 -1.974459 -0.122612 12 1 0 -1.248719 -1.342645 1.303123 13 6 0 -0.729672 1.159330 0.276979 14 1 0 -1.929002 0.141157 -1.262579 15 1 0 -1.207999 2.094085 0.002902 16 1 0 -0.696957 1.109568 1.359516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085211 2.137156 0.000000 4 H 1.084174 2.142398 1.752381 0.000000 5 C 2.499754 1.316005 3.301310 2.672334 0.000000 6 H 2.201206 1.076631 2.436230 3.054691 2.072937 7 H 3.482543 2.092467 4.188483 3.735329 1.073669 8 H 2.753590 2.090930 3.674690 2.514154 1.073608 9 C 3.385781 3.380791 4.351078 3.682945 3.388018 10 C 2.526766 3.079828 3.446965 2.700441 3.380791 11 H 4.289450 4.220518 5.305582 4.405198 3.947477 12 H 3.559583 3.237249 4.421796 4.109580 3.341943 13 C 1.560946 2.526766 2.169486 2.171604 3.385781 14 H 3.012745 3.775564 3.904035 2.800514 3.931463 15 H 2.169486 3.446965 2.416005 2.540535 4.351078 16 H 2.171604 2.700441 2.540535 3.055509 3.682945 6 7 8 9 10 6 H 0.000000 7 H 2.417896 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.931463 3.947477 3.341943 0.000000 10 C 3.775564 4.220518 3.237249 1.316005 0.000000 11 H 4.837737 4.397259 3.695054 1.073669 2.092467 12 H 3.507310 3.695054 3.609669 1.073608 2.090930 13 C 3.012745 4.289450 3.559583 2.499754 1.508023 14 H 4.610924 4.837737 3.507310 2.072937 1.076631 15 H 3.904035 5.305582 4.421796 3.301310 2.137156 16 H 2.800514 4.405198 4.109580 2.672334 2.142398 11 12 13 14 15 11 H 0.000000 12 H 1.824212 0.000000 13 C 3.482543 2.753590 0.000000 14 H 2.417896 3.040934 2.201206 0.000000 15 H 4.188483 3.674690 1.085211 2.436230 0.000000 16 H 3.735329 2.514154 1.084174 3.054691 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742233 2.8866883 2.0531415 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3456899778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126318 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215616 -0.000551964 -0.000574778 2 6 0.000595173 0.000023612 -0.000203412 3 1 -0.000046299 -0.000062383 -0.000151544 4 1 -0.000076376 -0.000123181 0.000012076 5 6 0.002518609 0.000533434 -0.000023771 6 1 -0.000042566 0.000037108 -0.000024939 7 1 0.000252471 0.000129473 0.000015323 8 1 0.000319366 0.000013901 0.000014413 9 6 -0.002518609 0.000533434 0.000023771 10 6 -0.000595173 0.000023612 0.000203412 11 1 -0.000252471 0.000129473 -0.000015323 12 1 -0.000319367 0.000013901 -0.000014413 13 6 0.000215616 -0.000551964 0.000574779 14 1 0.000042566 0.000037108 0.000024939 15 1 0.000046299 -0.000062383 0.000151544 16 1 0.000076376 -0.000123181 -0.000012076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518609 RMS 0.000575301 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021396054 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.16996 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727261 1.153202 -0.282562 2 6 0 1.520197 -0.000446 0.278078 3 1 0 1.205206 2.091463 -0.019751 4 1 0 0.687110 1.094338 -1.364409 5 6 0 1.688648 -1.155056 -0.330378 6 1 0 1.924831 0.147184 1.264866 7 1 0 2.229448 -1.962899 0.125288 8 1 0 1.286628 -1.342713 -1.308152 9 6 0 -1.688648 -1.155056 0.330378 10 6 0 -1.520197 -0.000446 -0.278078 11 1 0 -2.229448 -1.962899 -0.125288 12 1 0 -1.286628 -1.342713 1.308152 13 6 0 -0.727261 1.153202 0.282562 14 1 0 -1.924831 0.147184 -1.264866 15 1 0 -1.205205 2.091463 0.019751 16 1 0 -0.687110 1.094338 1.364409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085281 2.136353 0.000000 4 H 1.084192 2.142510 1.752366 0.000000 5 C 2.500921 1.315948 3.296982 2.670594 0.000000 6 H 2.200177 1.076696 2.438919 3.056492 2.072779 7 H 3.483244 2.092272 4.184252 3.734260 1.073642 8 H 2.755780 2.091019 3.668811 2.510339 1.073721 9 C 3.397112 3.410652 4.363126 3.684603 3.441327 10 C 2.526261 3.090842 3.445379 2.692744 3.410652 11 H 4.298482 4.251325 5.314681 4.403229 4.005764 12 H 3.579904 3.277347 4.445912 4.120369 3.401803 13 C 1.560449 2.526261 2.169367 2.171733 3.397112 14 H 3.001764 3.777657 3.889430 2.780152 3.953015 15 H 2.169367 3.445379 2.410735 2.547747 4.363126 16 H 2.171733 2.692744 2.547747 3.055312 3.684603 6 7 8 9 10 6 H 0.000000 7 H 2.417411 0.000000 8 H 3.040974 1.824360 0.000000 9 C 3.953015 4.005764 3.401803 0.000000 10 C 3.777657 4.251325 3.277347 1.315948 0.000000 11 H 4.862408 4.465931 3.761195 1.073642 2.092272 12 H 3.540499 3.761195 3.669699 1.073721 2.091019 13 C 3.001764 4.298482 3.579904 2.500921 1.507968 14 H 4.606457 4.862408 3.540499 2.072779 1.076696 15 H 3.889430 5.314681 4.445912 3.296982 2.136353 16 H 2.780152 4.403229 4.120369 2.670594 2.142510 11 12 13 14 15 11 H 0.000000 12 H 1.824360 0.000000 13 C 3.483244 2.755780 0.000000 14 H 2.417411 3.040974 2.200177 0.000000 15 H 4.184252 3.668811 1.085281 2.438919 0.000000 16 H 3.734260 2.510339 1.084192 3.056492 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058172 2.8368515 2.0349112 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9898860571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505753 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165855 -0.000471197 -0.000444571 2 6 0.000492910 -0.000043360 -0.000175985 3 1 -0.000040512 -0.000057182 -0.000118351 4 1 -0.000057257 -0.000099335 0.000016246 5 6 0.002126306 0.000513604 -0.000057073 6 1 -0.000043659 0.000017129 -0.000027164 7 1 0.000209409 0.000113419 0.000007300 8 1 0.000278321 0.000026923 0.000017127 9 6 -0.002126306 0.000513604 0.000057073 10 6 -0.000492910 -0.000043360 0.000175985 11 1 -0.000209409 0.000113419 -0.000007300 12 1 -0.000278321 0.000026923 -0.000017127 13 6 0.000165855 -0.000471197 0.000444571 14 1 0.000043659 0.000017129 0.000027163 15 1 0.000040512 -0.000057182 0.000118351 16 1 0.000057257 -0.000099335 -0.000016246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126306 RMS 0.000486558 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 = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025009041 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48426 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725075 1.147039 -0.287520 2 6 0 1.525773 0.000718 0.276952 3 1 0 1.202411 2.088489 -0.034927 4 1 0 0.678393 1.079881 -1.368637 5 6 0 1.715731 -1.150071 -0.332292 6 1 0 1.919611 0.151588 1.267679 7 1 0 2.263379 -1.951263 0.126860 8 1 0 1.325552 -1.341146 -1.314308 9 6 0 -1.715731 -1.150071 0.332292 10 6 0 -1.525773 0.000718 -0.276952 11 1 0 -2.263379 -1.951263 -0.126860 12 1 0 -1.325552 -1.341146 1.314308 13 6 0 -0.725075 1.147039 0.287520 14 1 0 -1.919611 0.151588 -1.267679 15 1 0 -1.202411 2.088489 0.034927 16 1 0 -0.678393 1.079882 1.368637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135561 0.000000 4 H 1.084207 2.142571 1.752332 0.000000 5 C 2.502023 1.315894 3.292445 2.668851 0.000000 6 H 2.199201 1.076760 2.441874 3.058188 2.072629 7 H 3.483901 2.092085 4.179883 3.733166 1.073615 8 H 2.757886 2.091123 3.662564 2.506620 1.073827 9 C 3.408580 3.440163 4.374777 3.687503 3.495226 10 C 2.525961 3.101409 3.443886 2.686023 3.440163 11 H 4.307685 4.281467 5.323509 4.402712 4.064164 12 H 3.600276 3.317643 4.469164 4.132235 3.463698 13 C 1.560002 2.525961 2.169217 2.171886 3.408580 14 H 2.990987 3.778798 3.875344 2.760715 3.973031 15 H 2.169217 3.443886 2.405837 2.554351 4.374777 16 H 2.171886 2.686023 2.554351 3.055085 3.687503 6 7 8 9 10 6 H 0.000000 7 H 2.416945 0.000000 8 H 3.041023 1.824480 0.000000 9 C 3.973031 4.064164 3.463698 0.000000 10 C 3.778798 4.281467 3.317643 1.315894 0.000000 11 H 4.885092 4.533863 3.829190 1.073615 2.092085 12 H 3.572326 3.829190 3.733359 1.073827 2.091123 13 C 2.990987 4.307685 3.600276 2.502023 1.507912 14 H 4.600834 4.885092 3.572326 2.072629 1.076760 15 H 3.875344 5.323509 4.469164 3.292445 2.135561 16 H 2.760715 4.402712 4.132235 2.668851 2.142571 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483901 2.757886 0.000000 14 H 2.416945 3.041023 2.199201 0.000000 15 H 4.179883 3.662564 1.085348 2.441874 0.000000 16 H 3.733166 2.506620 1.084207 3.058188 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9390301 2.7878026 2.0168583 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6401007668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824031 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119828 -0.000395356 -0.000324045 2 6 0.000400414 -0.000109503 -0.000148869 3 1 -0.000033218 -0.000049691 -0.000087102 4 1 -0.000040146 -0.000077001 0.000016718 5 6 0.001773506 0.000496875 -0.000090312 6 1 -0.000045037 -0.000002346 -0.000030219 7 1 0.000171891 0.000097165 0.000000170 8 1 0.000241557 0.000039858 0.000020713 9 6 -0.001773506 0.000496875 0.000090312 10 6 -0.000400414 -0.000109503 0.000148869 11 1 -0.000171891 0.000097165 -0.000000169 12 1 -0.000241557 0.000039858 -0.000020714 13 6 0.000119828 -0.000395356 0.000324045 14 1 0.000045037 -0.000002346 0.000030219 15 1 0.000033218 -0.000049691 0.000087102 16 1 0.000040146 -0.000077001 -0.000016718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773506 RMS 0.000407830 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029727055 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79853 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723198 1.140922 -0.291659 2 6 0 1.530939 0.001250 0.276087 3 1 0 1.199744 2.085161 -0.047848 4 1 0 0.671163 1.066584 -1.372077 5 6 0 1.742940 -1.144558 -0.335166 6 1 0 1.912942 0.153820 1.271249 7 1 0 2.296830 -1.939694 0.126950 8 1 0 1.365696 -1.337472 -1.321975 9 6 0 -1.742940 -1.144558 0.335166 10 6 0 -1.530939 0.001250 -0.276087 11 1 0 -2.296830 -1.939694 -0.126950 12 1 0 -1.365696 -1.337472 1.321975 13 6 0 -0.723198 1.140922 0.291659 14 1 0 -1.912942 0.153820 -1.271249 15 1 0 -1.199744 2.085161 0.047848 16 1 0 -0.671163 1.066584 1.372077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134786 0.000000 4 H 1.084222 2.142568 1.752278 0.000000 5 C 2.503035 1.315846 3.287658 2.667028 0.000000 6 H 2.198305 1.076824 2.445148 3.059792 2.072500 7 H 3.484502 2.091912 4.175358 3.731968 1.073587 8 H 2.759854 2.091240 3.655866 2.502873 1.073928 9 C 3.420258 3.469100 4.386020 3.692116 3.549747 10 C 2.525911 3.111269 3.442588 2.680557 3.469100 11 H 4.317163 4.310629 5.332143 4.404206 4.122540 12 H 3.620736 3.358058 4.491360 4.145624 3.528023 13 C 1.559589 2.525911 2.168999 2.172046 3.420258 14 H 2.980470 3.778604 3.862073 2.742427 3.990929 15 H 2.168999 3.442588 2.401396 2.560074 4.386020 16 H 2.172046 2.680557 2.560074 3.054868 3.692116 6 7 8 9 10 6 H 0.000000 7 H 2.416525 0.000000 8 H 3.041092 1.824574 0.000000 9 C 3.990929 4.122540 3.528023 0.000000 10 C 3.778604 4.310629 3.358058 1.315846 0.000000 11 H 4.905094 4.600672 3.899340 1.073587 2.091912 12 H 3.602221 3.899340 3.801444 1.073928 2.091240 13 C 2.980470 4.317163 3.620736 2.503035 1.507858 14 H 4.593658 4.905094 3.602221 2.072500 1.076824 15 H 3.862073 5.332143 4.491360 3.287658 2.134786 16 H 2.742427 4.404206 4.145624 2.667028 2.142568 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 C 3.484502 2.759854 0.000000 14 H 2.416525 3.041092 2.198305 0.000000 15 H 4.175358 3.655866 1.085416 2.445148 0.000000 16 H 3.731968 2.502873 1.084222 3.059792 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9737579 2.7396570 1.9990534 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2968683829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088526 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079757 -0.000325116 -0.000218210 2 6 0.000316840 -0.000174826 -0.000124454 3 1 -0.000024870 -0.000040401 -0.000059058 4 1 -0.000025749 -0.000056781 0.000014101 5 6 0.001458719 0.000484961 -0.000119777 6 1 -0.000047721 -0.000021574 -0.000036225 7 1 0.000139788 0.000080606 -0.000005265 8 1 0.000210020 0.000053132 0.000027584 9 6 -0.001458718 0.000484961 0.000119777 10 6 -0.000316840 -0.000174827 0.000124454 11 1 -0.000139788 0.000080605 0.000005265 12 1 -0.000210020 0.000053132 -0.000027584 13 6 0.000079757 -0.000325116 0.000218210 14 1 0.000047721 -0.000021574 0.000036225 15 1 0.000024869 -0.000040400 0.000059058 16 1 0.000025749 -0.000056781 -0.000014101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458719 RMS 0.000339801 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036941022 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11274 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721713 1.134969 -0.294785 2 6 0 1.535470 0.000963 0.275573 3 1 0 1.197375 2.081497 -0.057901 4 1 0 0.665769 1.054899 -1.374616 5 6 0 1.770158 -1.138458 -0.339234 6 1 0 1.904265 0.153234 1.275823 7 1 0 2.329457 -1.928397 0.125208 8 1 0 1.407250 -1.331157 -1.331558 9 6 0 -1.770158 -1.138458 0.339234 10 6 0 -1.535470 0.000963 -0.275573 11 1 0 -2.329457 -1.928397 -0.125208 12 1 0 -1.407250 -1.331156 1.331558 13 6 0 -0.721713 1.134969 0.294785 14 1 0 -1.904265 0.153235 -1.275823 15 1 0 -1.197375 2.081497 0.057901 16 1 0 -0.665769 1.054899 1.374616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134042 0.000000 4 H 1.084241 2.142495 1.752212 0.000000 5 C 2.503934 1.315806 3.282581 2.665053 0.000000 6 H 2.197508 1.076892 2.448818 3.061323 2.072405 7 H 3.485032 2.091759 4.170658 3.730601 1.073557 8 H 2.761637 2.091375 3.648623 2.498981 1.074031 9 C 3.432182 3.497072 4.396826 3.698897 3.604742 10 C 2.526107 3.120006 3.441576 2.676590 3.497072 11 H 4.326963 4.338285 5.340630 4.408226 4.180509 12 H 3.641326 3.398419 4.512302 4.161015 3.595080 13 C 1.559189 2.526107 2.168687 2.172192 3.432182 14 H 2.970186 3.776479 3.849896 2.725405 4.005878 15 H 2.168687 3.441576 2.397548 2.564628 4.396826 16 H 2.172192 2.676590 2.564628 3.054713 3.698897 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 4.005878 4.180509 3.595080 0.000000 10 C 3.776479 4.338285 3.398419 1.315806 0.000000 11 H 4.921431 4.665639 3.971770 1.073557 2.091759 12 H 3.629415 3.971770 3.874738 1.074031 2.091375 13 C 2.970186 4.326963 3.641326 2.503934 1.507806 14 H 4.584300 4.921431 3.629415 2.072405 1.076892 15 H 3.849896 5.340630 4.512302 3.282581 2.134042 16 H 2.725405 4.408226 4.161015 2.665053 2.142495 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485032 2.761637 0.000000 14 H 2.416173 3.041197 2.197508 0.000000 15 H 4.170658 3.648623 1.085487 2.448818 0.000000 16 H 3.730601 2.498981 1.084241 3.061323 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0097383 2.6927451 1.9816641 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9628475831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307139 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047035 -0.000261385 -0.000129966 2 6 0.000244293 -0.000238933 -0.000104577 3 1 -0.000016268 -0.000030179 -0.000035102 4 1 -0.000014345 -0.000039142 0.000009593 5 6 0.001182062 0.000479290 -0.000142804 6 1 -0.000052273 -0.000040785 -0.000048154 7 1 0.000113141 0.000063930 -0.000008809 8 1 0.000184539 0.000067203 0.000040948 9 6 -0.001182062 0.000479290 0.000142804 10 6 -0.000244293 -0.000238933 0.000104577 11 1 -0.000113141 0.000063930 0.000008809 12 1 -0.000184539 0.000067203 -0.000040948 13 6 0.000047035 -0.000261385 0.000129966 14 1 0.000052273 -0.000040785 0.000048154 15 1 0.000016268 -0.000030178 0.000035102 16 1 0.000014345 -0.000039142 -0.000009593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182062 RMS 0.000283628 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049295130 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42687 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720697 1.129332 -0.296725 2 6 0 1.539094 -0.000335 0.275475 3 1 0 1.195496 2.077535 -0.064499 4 1 0 0.662519 1.045317 -1.376165 5 6 0 1.797152 -1.131744 -0.344675 6 1 0 1.892990 0.149173 1.281587 7 1 0 2.360757 -1.917631 0.121363 8 1 0 1.450268 -1.321695 -1.343357 9 6 0 -1.797152 -1.131744 0.344675 10 6 0 -1.539094 -0.000335 -0.275475 11 1 0 -2.360757 -1.917631 -0.121363 12 1 0 -1.450268 -1.321695 1.343357 13 6 0 -0.720697 1.129332 0.296725 14 1 0 -1.892990 0.149173 -1.281587 15 1 0 -1.195495 2.077535 0.064499 16 1 0 -0.662519 1.045317 1.376165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085565 2.133351 0.000000 4 H 1.084267 2.142355 1.752143 0.000000 5 C 2.504699 1.315775 3.277188 2.662885 0.000000 6 H 2.196827 1.076967 2.452963 3.062806 2.072356 7 H 3.485481 2.091628 4.165781 3.729030 1.073527 8 H 2.763195 2.091530 3.640763 2.494869 1.074140 9 C 3.444332 3.523551 4.407134 3.708216 3.659812 10 C 2.526510 3.127105 3.440935 2.674324 3.523551 11 H 4.337061 4.363753 5.348974 4.415177 4.237416 12 H 3.662034 3.438408 4.531764 4.178805 3.664869 13 C 1.558781 2.526510 2.168263 2.172304 3.444332 14 H 2.960072 3.771736 3.839092 2.709732 4.016927 15 H 2.168263 3.440935 2.394468 2.567723 4.407134 16 H 2.172304 2.674324 2.567723 3.054676 3.708216 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.016927 4.237416 3.664869 0.000000 10 C 3.771736 4.363753 3.438408 1.315775 0.000000 11 H 4.932982 4.727748 4.046272 1.073527 2.091628 12 H 3.653032 4.046272 3.953674 1.074140 2.091530 13 C 2.960072 4.337061 3.662034 2.504699 1.507758 14 H 4.572036 4.932982 3.653032 2.072356 1.076967 15 H 3.839092 5.348974 4.531764 3.277188 2.133351 16 H 2.709732 4.415177 4.178805 2.662885 2.142355 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485481 2.763195 0.000000 14 H 2.415907 3.041346 2.196827 0.000000 15 H 4.165781 3.640763 1.085565 2.452963 0.000000 16 H 3.729030 2.494869 1.084267 3.062806 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0465277 2.6476025 1.9649412 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6426128292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488209 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022091 -0.000205045 -0.000060422 2 6 0.000186246 -0.000300130 -0.000089998 3 1 -0.000008579 -0.000020476 -0.000015862 4 1 -0.000005763 -0.000024461 0.000005126 5 6 0.000944656 0.000479947 -0.000158188 6 1 -0.000058818 -0.000059855 -0.000069106 7 1 0.000091802 0.000047827 -0.000011036 8 1 0.000165596 0.000082194 0.000064017 9 6 -0.000944656 0.000479947 0.000158188 10 6 -0.000186246 -0.000300130 0.000089998 11 1 -0.000091802 0.000047826 0.000011036 12 1 -0.000165596 0.000082194 -0.000064017 13 6 0.000022091 -0.000205045 0.000060423 14 1 0.000058818 -0.000059855 0.000069105 15 1 0.000008579 -0.000020476 0.000015862 16 1 0.000005763 -0.000024461 -0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944656 RMS 0.000240583 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070568474 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74092 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720194 1.124166 -0.297374 2 6 0 1.541569 -0.002780 0.275808 3 1 0 1.194269 2.073339 -0.067229 4 1 0 0.661593 1.038262 -1.376680 5 6 0 1.823587 -1.124438 -0.351533 6 1 0 1.878716 0.141163 1.288549 7 1 0 2.390173 -1.907659 0.115312 8 1 0 1.494550 -1.308772 -1.357405 9 6 0 -1.823587 -1.124438 0.351533 10 6 0 -1.541569 -0.002780 -0.275808 11 1 0 -2.390173 -1.907658 -0.115312 12 1 0 -1.494550 -1.308772 1.357405 13 6 0 -0.720194 1.124166 0.297374 14 1 0 -1.878716 0.141163 -1.288549 15 1 0 -1.194268 2.073339 0.067229 16 1 0 -0.661592 1.038262 1.376680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085653 2.132735 0.000000 4 H 1.084304 2.142158 1.752082 0.000000 5 C 2.505320 1.315753 3.271490 2.660531 0.000000 6 H 2.196274 1.077048 2.457622 3.064249 2.072354 7 H 3.485843 2.091519 4.160751 3.727261 1.073499 8 H 2.764504 2.091701 3.632272 2.490533 1.074255 9 C 3.456606 3.547975 4.416853 3.720229 3.714321 10 C 2.527063 3.132095 3.440724 2.673875 3.547975 11 H 4.347355 4.386358 5.357133 4.425242 4.292436 12 H 3.682740 3.477569 4.549505 4.199135 3.736908 13 C 1.558347 2.527063 2.167725 2.172365 3.456606 14 H 2.950095 3.763812 3.829903 2.695500 4.023281 15 H 2.167725 3.440724 2.392318 2.569140 4.416853 16 H 2.172365 2.673875 2.569140 3.054801 3.720229 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041540 1.824748 0.000000 9 C 4.023281 4.292436 3.736908 0.000000 10 C 3.763812 4.386358 3.477569 1.315753 0.000000 11 H 4.938817 4.785907 4.122200 1.073499 2.091519 12 H 3.672325 4.122200 4.037934 1.074255 2.091701 13 C 2.950095 4.347355 3.682740 2.505320 1.507713 14 H 4.556284 4.938817 3.672325 2.072354 1.077048 15 H 3.829903 5.357133 4.549505 3.271490 2.132735 16 H 2.695500 4.425242 4.199135 2.660531 2.142158 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 C 3.485843 2.764504 0.000000 14 H 2.415728 3.041540 2.196274 0.000000 15 H 4.160751 3.632272 1.085653 2.457622 0.000000 16 H 3.727261 2.490533 1.084304 3.064249 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0835687 2.6048629 1.9491611 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3416486702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640083 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004316 -0.000156675 -0.000009277 2 6 0.000145001 -0.000354484 -0.000080266 3 1 -0.000003178 -0.000013275 -0.000001731 4 1 0.000000537 -0.000013012 0.000003077 5 6 0.000747713 0.000484447 -0.000166277 6 1 -0.000066877 -0.000077872 -0.000100277 7 1 0.000075041 0.000033527 -0.000013062 8 1 0.000152843 0.000097344 0.000097819 9 6 -0.000747713 0.000484447 0.000166277 10 6 -0.000145001 -0.000354484 0.000080266 11 1 -0.000075041 0.000033527 0.000013062 12 1 -0.000152843 0.000097344 -0.000097819 13 6 0.000004316 -0.000156675 0.000009277 14 1 0.000066878 -0.000077872 0.000100276 15 1 0.000003178 -0.000013275 0.000001731 16 1 -0.000000537 -0.000013012 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747713 RMS 0.000211096 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103535636 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05492 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720195 1.119574 -0.296755 2 6 0 1.542782 -0.006395 0.276509 3 1 0 1.193767 2.068978 -0.066057 4 1 0 0.662934 1.033909 -1.376203 5 6 0 1.849136 -1.116618 -0.359663 6 1 0 1.861411 0.129119 1.296471 7 1 0 2.417298 -1.898652 0.107200 8 1 0 1.539661 -1.292412 -1.373368 9 6 0 -1.849136 -1.116618 0.359663 10 6 0 -1.542782 -0.006395 -0.276509 11 1 0 -2.417298 -1.898652 -0.107200 12 1 0 -1.539661 -1.292412 1.373368 13 6 0 -0.720195 1.119574 0.296755 14 1 0 -1.861411 0.129119 -1.296471 15 1 0 -1.193767 2.068978 0.066057 16 1 0 -0.662934 1.033910 1.376203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132213 0.000000 4 H 1.084354 2.141919 1.752036 0.000000 5 C 2.505798 1.315737 3.265538 2.658044 0.000000 6 H 2.195847 1.077132 2.462779 3.065645 2.072388 7 H 3.486120 2.091431 4.155615 3.725345 1.073474 8 H 2.765556 2.091875 3.623209 2.486047 1.074373 9 C 3.468848 3.569960 4.425891 3.734768 3.767578 10 C 2.527703 3.134730 3.440953 2.675209 3.569960 11 H 4.357693 4.405690 5.365032 4.438256 4.344856 12 H 3.703234 3.515451 4.565360 4.221769 3.810281 13 C 1.557877 2.527703 2.167083 2.172366 3.468848 14 H 2.940259 3.752487 3.822444 2.682782 4.024628 15 H 2.167083 3.440953 2.391186 2.568816 4.425891 16 H 2.172366 2.675209 2.568816 3.055104 3.734768 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024628 4.344856 3.810281 0.000000 10 C 3.752487 4.405690 3.515451 1.315737 0.000000 11 H 4.938572 4.839347 4.198599 1.073474 2.091431 12 H 3.686998 4.198599 4.126352 1.074373 2.091875 13 C 2.940259 4.357693 3.703234 2.505798 1.507676 14 H 4.536822 4.938572 3.686998 2.072388 1.077132 15 H 3.822444 5.365032 4.565360 3.265538 2.132213 16 H 2.682782 4.438256 4.221769 2.658044 2.141919 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486120 2.765556 0.000000 14 H 2.415623 3.041762 2.195847 0.000000 15 H 4.155615 3.623209 1.085752 2.462779 0.000000 16 H 3.725345 2.486047 1.084354 3.065645 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1203913 2.5650281 1.9345234 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0644677359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770369 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007696 -0.000116525 0.000025216 2 6 0.000119707 -0.000397023 -0.000074210 3 1 -0.000000959 -0.000010146 0.000007371 4 1 0.000005216 -0.000004803 0.000005070 5 6 0.000591073 0.000488410 -0.000168417 6 1 -0.000075091 -0.000093122 -0.000138954 7 1 0.000061742 0.000022362 -0.000015878 8 1 0.000144655 0.000110846 0.000139215 9 6 -0.000591073 0.000488410 0.000168417 10 6 -0.000119707 -0.000397023 0.000074210 11 1 -0.000061742 0.000022362 0.000015878 12 1 -0.000144655 0.000110846 -0.000139215 13 6 -0.000007696 -0.000116525 -0.000025216 14 1 0.000075091 -0.000093122 0.000138953 15 1 0.000000959 -0.000010146 -0.000007371 16 1 -0.000005216 -0.000004803 -0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591073 RMS 0.000193544 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146684272 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36896 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720629 1.115567 -0.295033 2 6 0 1.542789 -0.011075 0.277447 3 1 0 1.193944 2.064503 -0.061393 4 1 0 0.666238 1.032101 -1.374861 5 6 0 1.873617 -1.108388 -0.368760 6 1 0 1.841425 0.113400 1.304920 7 1 0 2.442050 -1.890622 0.097390 8 1 0 1.585117 -1.272981 -1.390617 9 6 0 -1.873617 -1.108388 0.368760 10 6 0 -1.542789 -0.011075 -0.277447 11 1 0 -2.442050 -1.890622 -0.097390 12 1 0 -1.585117 -1.272980 1.390617 13 6 0 -0.720629 1.115567 0.295033 14 1 0 -1.841425 0.113400 -1.304920 15 1 0 -1.193944 2.064503 0.061392 16 1 0 -0.666238 1.032101 1.374861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131790 0.000000 4 H 1.084414 2.141654 1.752007 0.000000 5 C 2.506151 1.315723 3.259397 2.655504 0.000000 6 H 2.195534 1.077209 2.468369 3.066971 2.072440 7 H 3.486324 2.091360 4.150421 3.723352 1.073453 8 H 2.766369 2.092040 3.613676 2.481529 1.074484 9 C 3.480907 3.589466 4.434208 3.751369 3.819123 10 C 2.528378 3.135076 3.441571 2.678122 3.589466 11 H 4.367926 4.421781 5.372594 4.453728 4.394373 12 H 3.723310 3.551809 4.579334 4.246159 3.883985 13 C 1.557371 2.528378 2.166359 2.172306 3.480907 14 H 2.930586 3.737952 3.816625 2.671568 4.021281 15 H 2.166359 3.441571 2.391042 2.566896 4.434208 16 H 2.172306 2.678122 2.566896 3.055563 3.751369 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 4.021281 4.394373 3.883985 0.000000 10 C 3.737952 4.421781 3.551809 1.315723 0.000000 11 H 4.932620 4.887982 4.274574 1.073453 2.091360 12 H 3.697375 4.274575 4.217303 1.074484 2.092040 13 C 2.930586 4.367926 3.723310 2.506151 1.507648 14 H 4.513830 4.932620 3.697375 2.072440 1.077209 15 H 3.816625 5.372594 4.579334 3.259397 2.131790 16 H 2.671568 4.453728 4.246159 2.655504 2.141654 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486324 2.766369 0.000000 14 H 2.415571 3.041984 2.195534 0.000000 15 H 4.150421 3.613676 1.085861 2.468369 0.000000 16 H 3.723352 2.481529 1.084414 3.066971 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568446 2.5282397 1.9210592 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8127523938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885198 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015543 -0.000084637 0.000046176 2 6 0.000106711 -0.000424906 -0.000070867 3 1 -0.000001633 -0.000011052 0.000012224 4 1 0.000008733 0.000000543 0.000010698 5 6 0.000471632 0.000488367 -0.000165974 6 1 -0.000081580 -0.000103976 -0.000179191 7 1 0.000050994 0.000014920 -0.000019613 8 1 0.000138560 0.000120742 0.000181813 9 6 -0.000471632 0.000488367 0.000165974 10 6 -0.000106711 -0.000424906 0.000070867 11 1 -0.000050994 0.000014920 0.000019613 12 1 -0.000138560 0.000120742 -0.000181813 13 6 -0.000015543 -0.000084637 -0.000046176 14 1 0.000081580 -0.000103976 0.000179191 15 1 0.000001633 -0.000011051 -0.000012224 16 1 -0.000008733 0.000000543 -0.000010698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488367 RMS 0.000184285 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 17 Maximum DWI gradient std dev = 0.193859727 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68308 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721391 1.112061 -0.292456 2 6 0 1.541781 -0.016638 0.278462 3 1 0 1.194665 2.059932 -0.053935 4 1 0 0.671049 1.032416 -1.372834 5 6 0 1.897053 -1.099835 -0.378469 6 1 0 1.819320 0.094632 1.313407 7 1 0 2.464684 -1.883424 0.086341 8 1 0 1.630567 -1.251022 -1.408446 9 6 0 -1.897053 -1.099835 0.378469 10 6 0 -1.541781 -0.016638 -0.278462 11 1 0 -2.464684 -1.883423 -0.086341 12 1 0 -1.630567 -1.251022 1.408447 13 6 0 -0.721391 1.112061 0.292456 14 1 0 -1.819320 0.094632 -1.313407 15 1 0 -1.194665 2.059932 0.053935 16 1 0 -0.671048 1.032416 1.372834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085975 2.131460 0.000000 4 H 1.084479 2.141371 1.751987 0.000000 5 C 2.506404 1.315710 3.253122 2.652988 0.000000 6 H 2.195314 1.077274 2.474312 3.068201 2.072495 7 H 3.486472 2.091303 4.145200 3.721350 1.073436 8 H 2.766983 2.092187 3.603766 2.477102 1.074582 9 C 3.492689 3.606785 4.441827 3.769444 3.868875 10 C 2.529052 3.133451 3.442484 2.682309 3.606785 11 H 4.377955 4.435057 5.379772 4.471019 4.441183 12 H 3.742851 3.586692 4.591614 4.271656 3.957275 13 C 1.556838 2.529052 2.165576 2.172193 3.492689 14 H 2.921081 3.720675 3.812189 2.661749 4.014012 15 H 2.165576 3.442484 2.391764 2.563659 4.441827 16 H 2.172193 2.682309 2.563659 3.056128 3.769444 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 4.014012 4.441183 3.957275 0.000000 10 C 3.720675 4.435057 3.586692 1.315710 0.000000 11 H 4.921859 4.932393 4.349595 1.073436 2.091303 12 H 3.704259 4.349595 4.309278 1.074582 2.092187 13 C 2.921081 4.377955 3.742851 2.506404 1.507629 14 H 4.487744 4.921858 3.704259 2.072495 1.077274 15 H 3.812189 5.379772 4.591614 3.253122 2.131460 16 H 2.661749 4.471019 4.271656 2.652988 2.141371 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486472 2.766983 0.000000 14 H 2.415551 3.042186 2.195314 0.000000 15 H 4.145200 3.603766 1.085975 2.474312 0.000000 16 H 3.721350 2.477102 1.084479 3.068201 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931587 2.4942498 1.9086298 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5849785483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988933 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020481 -0.000060619 0.000057380 2 6 0.000101743 -0.000439335 -0.000069820 3 1 -0.000003975 -0.000014453 0.000014086 4 1 0.000011265 0.000003684 0.000017959 5 6 0.000383071 0.000483796 -0.000159886 6 1 -0.000084970 -0.000109919 -0.000215460 7 1 0.000042372 0.000010710 -0.000023612 8 1 0.000132431 0.000126136 0.000219876 9 6 -0.000383071 0.000483796 0.000159887 10 6 -0.000101743 -0.000439335 0.000069821 11 1 -0.000042373 0.000010710 0.000023612 12 1 -0.000132431 0.000126136 -0.000219876 13 6 -0.000020481 -0.000060619 -0.000057380 14 1 0.000084970 -0.000109919 0.000215459 15 1 0.000003975 -0.000014453 -0.000014086 16 1 -0.000011265 0.000003684 -0.000017959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483796 RMS 0.000179451 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238433297 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99729 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722374 1.108932 -0.289278 2 6 0 1.539992 -0.022890 0.279408 3 1 0 1.195774 2.055256 -0.044428 4 1 0 0.676909 1.034351 -1.370299 5 6 0 1.919607 -1.091012 -0.388480 6 1 0 1.795666 0.073478 1.321507 7 1 0 2.485637 -1.876836 0.074472 8 1 0 1.675847 -1.227071 -1.426253 9 6 0 -1.919607 -1.091012 0.388480 10 6 0 -1.539992 -0.022889 -0.279408 11 1 0 -2.485637 -1.876835 -0.074472 12 1 0 -1.675847 -1.227071 1.426253 13 6 0 -0.722374 1.108932 0.289278 14 1 0 -1.795666 0.073478 -1.321507 15 1 0 -1.195774 2.055256 0.044428 16 1 0 -0.676909 1.034351 1.370299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086088 2.131207 0.000000 4 H 1.084544 2.141075 1.751971 0.000000 5 C 2.506583 1.315700 3.246738 2.650554 0.000000 6 H 2.195164 1.077324 2.480542 3.069318 2.072548 7 H 3.486576 2.091258 4.139955 3.719390 1.073421 8 H 2.767441 2.092316 3.593546 2.472860 1.074664 9 C 3.504165 3.622376 4.448821 3.788452 3.917043 10 C 2.529707 3.130268 3.443591 2.687462 3.622376 11 H 4.387742 4.446126 5.386560 4.489529 4.485787 12 H 3.761837 3.620349 4.602475 4.297696 4.029771 13 C 1.556286 2.529707 2.164759 2.172039 3.504165 14 H 2.911733 3.701193 3.808817 2.653165 4.003727 15 H 2.164759 3.443591 2.393198 2.559422 4.448821 16 H 2.172039 2.687462 2.559422 3.056748 3.788452 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042362 1.824863 0.000000 9 C 4.003727 4.485787 4.029771 0.000000 10 C 3.701193 4.446126 3.620349 1.315700 0.000000 11 H 4.907345 4.973504 4.423511 1.073421 2.091258 12 H 3.708612 4.423512 4.401209 1.074664 2.092316 13 C 2.911733 4.387742 3.761837 2.506583 1.507621 14 H 4.459057 4.907345 3.708612 2.072548 1.077324 15 H 3.808817 5.386560 4.602475 3.246738 2.131207 16 H 2.653165 4.489529 4.297696 2.650554 2.141075 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 C 3.486576 2.767441 0.000000 14 H 2.415550 3.042362 2.195164 0.000000 15 H 4.139955 3.593546 1.086088 2.480542 0.000000 16 H 3.719390 2.472860 1.084544 3.069318 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298077 2.4625890 1.8970059 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3776204900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084376 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023358 -0.000043382 0.000062235 2 6 0.000101591 -0.000444018 -0.000070846 3 1 -0.000006747 -0.000018599 0.000014160 4 1 0.000012898 0.000005315 0.000024906 5 6 0.000317424 0.000476174 -0.000150825 6 1 -0.000084947 -0.000111566 -0.000245213 7 1 0.000035653 0.000008693 -0.000027143 8 1 0.000125184 0.000127382 0.000250895 9 6 -0.000317424 0.000476174 0.000150825 10 6 -0.000101591 -0.000444018 0.000070846 11 1 -0.000035653 0.000008693 0.000027143 12 1 -0.000125184 0.000127382 -0.000250896 13 6 -0.000023358 -0.000043382 -0.000062235 14 1 0.000084947 -0.000111566 0.000245213 15 1 0.000006747 -0.000018598 -0.000014160 16 1 -0.000012898 0.000005315 -0.000024906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476174 RMS 0.000176443 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277091046 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31155 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723492 1.106054 -0.285711 2 6 0 1.537640 -0.029669 0.280172 3 1 0 1.197131 2.050451 -0.033503 4 1 0 0.683444 1.037452 -1.367404 5 6 0 1.941485 -1.081945 -0.398563 6 1 0 1.770938 0.050493 1.328908 7 1 0 2.505358 -1.870639 0.062101 8 1 0 1.720917 -1.201552 -1.443595 9 6 0 -1.941485 -1.081945 0.398563 10 6 0 -1.537640 -0.029669 -0.280172 11 1 0 -2.505358 -1.870639 -0.062101 12 1 0 -1.720917 -1.201552 1.443595 13 6 0 -0.723492 1.106054 0.285711 14 1 0 -1.770938 0.050493 -1.328908 15 1 0 -1.197131 2.050451 0.033503 16 1 0 -0.683444 1.037452 1.367404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086199 2.131018 0.000000 4 H 1.084606 2.140772 1.751951 0.000000 5 C 2.506708 1.315696 3.240252 2.648238 0.000000 6 H 2.195073 1.077358 2.487016 3.070315 2.072597 7 H 3.486649 2.091220 4.134676 3.717506 1.073407 8 H 2.767778 2.092432 3.583048 2.468865 1.074732 9 C 3.515348 3.636703 4.455277 3.807983 3.963945 10 C 2.530339 3.125913 3.444810 2.693332 3.636703 11 H 4.397292 4.455576 5.392976 4.508799 4.528759 12 H 3.780301 3.653088 4.612195 4.323864 4.101346 13 C 1.555726 2.530339 2.163925 2.171857 3.515348 14 H 2.902524 3.679980 3.806223 2.645668 3.991245 15 H 2.163925 3.444810 2.395199 2.554460 4.455277 16 H 2.171857 2.693332 2.554460 3.057378 3.807983 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991245 4.528759 4.101346 0.000000 10 C 3.679980 4.455576 3.653088 1.315696 0.000000 11 H 4.890026 5.012255 4.496399 1.073407 2.091220 12 H 3.711309 4.496399 4.492447 1.074732 2.092432 13 C 2.902524 4.397292 3.780301 2.506708 1.507623 14 H 4.428190 4.890026 3.711309 2.072597 1.077358 15 H 3.806223 5.392976 4.612195 3.240252 2.131018 16 H 2.645668 4.508799 4.323864 2.648238 2.140772 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767778 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 4.134676 3.583048 1.086199 2.487016 0.000000 16 H 3.717506 2.468865 1.084606 3.070315 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673264 2.4327598 1.8859516 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1866991149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173180 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024759 -0.000031353 0.000063179 2 6 0.000104363 -0.000442590 -0.000073590 3 1 -0.000009243 -0.000022412 0.000013269 4 1 0.000013756 0.000005980 0.000030559 5 6 0.000267048 0.000467014 -0.000139334 6 1 -0.000081952 -0.000109958 -0.000268525 7 1 0.000030523 0.000007922 -0.000029835 8 1 0.000116571 0.000125397 0.000275095 9 6 -0.000267048 0.000467014 0.000139334 10 6 -0.000104363 -0.000442590 0.000073591 11 1 -0.000030523 0.000007922 0.000029835 12 1 -0.000116571 0.000125397 -0.000275095 13 6 -0.000024759 -0.000031353 -0.000063179 14 1 0.000081952 -0.000109958 0.000268525 15 1 0.000009243 -0.000022411 -0.000013269 16 1 -0.000013756 0.000005980 -0.000030559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467014 RMS 0.000173964 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309896517 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62585 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724681 1.103325 -0.281908 2 6 0 1.534897 -0.036858 0.280674 3 1 0 1.198633 2.045495 -0.021630 4 1 0 0.690377 1.041370 -1.364258 5 6 0 1.962874 -1.072643 -0.408563 6 1 0 1.745491 0.026087 1.335396 7 1 0 2.524226 -1.864655 0.049447 8 1 0 1.765785 -1.174771 -1.460178 9 6 0 -1.962874 -1.072643 0.408563 10 6 0 -1.534897 -0.036858 -0.280674 11 1 0 -2.524226 -1.864655 -0.049447 12 1 0 -1.765785 -1.174770 1.460178 13 6 0 -0.724681 1.103325 0.281908 14 1 0 -1.745491 0.026087 -1.335396 15 1 0 -1.198633 2.045495 0.021630 16 1 0 -0.690377 1.041370 1.364258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130880 0.000000 4 H 1.084664 2.140465 1.751925 0.000000 5 C 2.506791 1.315699 3.233661 2.646064 0.000000 6 H 2.195032 1.077381 2.493707 3.071188 2.072645 7 H 3.486699 2.091191 4.129348 3.715716 1.073393 8 H 2.768021 2.092539 3.572281 2.465154 1.074787 9 C 3.526264 3.650152 4.461275 3.827752 4.009886 10 C 2.530951 3.120697 3.446082 2.699736 3.650152 11 H 4.406624 4.463889 5.399048 4.528508 4.570592 12 H 3.798289 3.685183 4.620999 4.349879 4.171992 13 C 1.555165 2.530951 2.163089 2.171656 3.526264 14 H 2.893445 3.657402 3.804189 2.639145 3.977210 15 H 2.163089 3.446082 2.397656 2.548982 4.461275 16 H 2.171656 2.699736 2.548982 3.057987 3.827752 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 3.977210 4.570592 4.171992 0.000000 10 C 3.657402 4.463889 3.685183 1.315699 0.000000 11 H 4.870645 5.049420 4.568401 1.073393 2.091191 12 H 3.713043 4.568401 4.582626 1.074787 2.092539 13 C 2.893445 4.406624 3.798289 2.506791 1.507636 14 H 4.395462 4.870645 3.713043 2.072645 1.077381 15 H 3.804189 5.399048 4.620999 3.233661 2.130880 16 H 2.639145 4.528508 4.349879 2.646064 2.140465 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486699 2.768021 0.000000 14 H 2.415574 3.042647 2.195032 0.000000 15 H 4.129348 3.572281 1.086305 2.493707 0.000000 16 H 3.715716 2.465154 1.084664 3.071188 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061967 2.4043451 1.8752708 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0087331639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256195 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025097 -0.000022936 0.000061669 2 6 0.000109096 -0.000437382 -0.000077560 3 1 -0.000011237 -0.000025493 0.000011857 4 1 0.000013993 0.000006034 0.000034752 5 6 0.000225704 0.000456961 -0.000125793 6 1 -0.000076638 -0.000106001 -0.000286596 7 1 0.000026567 0.000007773 -0.000031633 8 1 0.000106678 0.000121044 0.000293838 9 6 -0.000225704 0.000456961 0.000125793 10 6 -0.000109097 -0.000437382 0.000077560 11 1 -0.000026567 0.000007772 0.000031633 12 1 -0.000106678 0.000121044 -0.000293838 13 6 -0.000025098 -0.000022936 -0.000061669 14 1 0.000076638 -0.000106001 0.000286596 15 1 0.000011237 -0.000025493 -0.000011857 16 1 -0.000013993 0.000006034 -0.000034752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456961 RMS 0.000171452 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338658277 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94016 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725899 1.100668 -0.277978 2 6 0 1.531892 -0.044371 0.280861 3 1 0 1.200209 2.040368 -0.009139 4 1 0 0.697520 1.045853 -1.360938 5 6 0 1.983917 -1.063108 -0.418380 6 1 0 1.719586 0.000555 1.340828 7 1 0 2.542525 -1.858750 0.036653 8 1 0 1.810469 -1.146938 -1.475809 9 6 0 -1.983917 -1.063108 0.418380 10 6 0 -1.531892 -0.044371 -0.280861 11 1 0 -2.542525 -1.858750 -0.036653 12 1 0 -1.810469 -1.146938 1.475809 13 6 0 -0.725899 1.100668 0.277978 14 1 0 -1.719586 0.000555 -1.340828 15 1 0 -1.200209 2.040368 0.009139 16 1 0 -0.697520 1.045853 1.360938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084718 2.140157 1.751889 0.000000 5 C 2.506840 1.315709 3.226954 2.644040 0.000000 6 H 2.195039 1.077393 2.500599 3.071938 2.072694 7 H 3.486729 2.091169 4.123958 3.714031 1.073380 8 H 2.768181 2.092642 3.561244 2.461745 1.074834 9 C 3.536940 3.663010 4.466877 3.847570 4.055104 10 C 2.531549 3.114852 3.447367 2.706553 3.663010 11 H 4.415766 4.471427 5.404806 4.548444 4.611663 12 H 3.815844 3.716844 4.629057 4.375555 4.241738 13 C 1.554607 2.531549 2.162259 2.171445 3.536940 14 H 2.884492 3.633731 3.802556 2.633525 3.962098 15 H 2.162259 3.447367 2.400488 2.543137 4.466877 16 H 2.171445 2.706553 2.543137 3.058553 3.847570 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 3.962098 4.611663 4.241738 0.000000 10 C 3.633731 4.471427 3.716844 1.315709 0.000000 11 H 4.849748 5.085578 4.639655 1.073380 2.091169 12 H 3.714330 4.639655 4.671535 1.074834 2.092642 13 C 2.884492 4.415766 3.815844 2.506840 1.507661 14 H 4.361098 4.849748 3.714330 2.072694 1.077393 15 H 3.802556 5.404806 4.629057 3.226954 2.130786 16 H 2.633525 4.548444 4.375555 2.644040 2.140157 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486729 2.768181 0.000000 14 H 2.415598 3.042769 2.195039 0.000000 15 H 4.123958 3.561244 1.086406 2.500599 0.000000 16 H 3.714031 2.461745 1.084718 3.071938 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468134 2.3770316 1.8648161 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8410074332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333678 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024642 -0.000016812 0.000058440 2 6 0.000115372 -0.000429452 -0.000082226 3 1 -0.000012744 -0.000027801 0.000010110 4 1 0.000013745 0.000005680 0.000037671 5 6 0.000188700 0.000445880 -0.000110357 6 1 -0.000069544 -0.000100284 -0.000300699 7 1 0.000023370 0.000007890 -0.000032617 8 1 0.000095618 0.000114900 0.000308532 9 6 -0.000188700 0.000445880 0.000110357 10 6 -0.000115372 -0.000429452 0.000082226 11 1 -0.000023370 0.000007890 0.000032617 12 1 -0.000095618 0.000114900 -0.000308532 13 6 -0.000024642 -0.000016813 -0.000058440 14 1 0.000069544 -0.000100284 0.000300699 15 1 0.000012744 -0.000027801 -0.000010110 16 1 -0.000013745 0.000005680 -0.000037671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445880 RMS 0.000168647 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365911480 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25448 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727119 1.098026 -0.273996 2 6 0 1.528721 -0.052148 0.280698 3 1 0 1.201810 2.035055 0.003734 4 1 0 0.704740 1.050718 -1.357499 5 6 0 2.004720 -1.053340 -0.427946 6 1 0 1.693417 -0.025892 1.345108 7 1 0 2.560467 -1.852826 0.023814 8 1 0 1.854980 -1.118206 -1.490359 9 6 0 -2.004720 -1.053340 0.427946 10 6 0 -1.528721 -0.052148 -0.280698 11 1 0 -2.560467 -1.852825 -0.023814 12 1 0 -1.854980 -1.118206 1.490359 13 6 0 -0.727118 1.098026 0.273996 14 1 0 -1.693417 -0.025892 -1.345108 15 1 0 -1.201810 2.035055 -0.003734 16 1 0 -0.704740 1.050718 1.357499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086503 2.130726 0.000000 4 H 1.084767 2.139848 1.751842 0.000000 5 C 2.506859 1.315727 3.220123 2.642173 0.000000 6 H 2.195091 1.077397 2.507681 3.072566 2.072747 7 H 3.486744 2.091155 4.118490 3.712454 1.073368 8 H 2.768266 2.092742 3.549929 2.458645 1.074873 9 C 3.547399 3.675496 4.472133 3.867305 4.099776 10 C 2.532144 3.108555 3.448639 2.713698 3.675496 11 H 4.424741 4.478462 5.410277 4.568463 4.652250 12 H 3.832997 3.748225 4.636493 4.400761 4.310613 13 C 1.554059 2.532144 2.161441 2.171228 3.547399 14 H 2.875669 3.609170 3.801213 2.628764 3.946271 15 H 2.161441 3.448639 2.403631 2.537032 4.472133 16 H 2.171228 2.713698 2.537032 3.059060 3.867305 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 3.946271 4.652250 4.310613 0.000000 10 C 3.609170 4.478462 3.748225 1.315727 0.000000 11 H 4.827749 5.121155 4.710264 1.073368 2.091155 12 H 3.715558 4.710264 4.759042 1.074873 2.092742 13 C 2.875669 4.424741 3.832997 2.506859 1.507697 14 H 4.325265 4.827749 3.715558 2.072747 1.077397 15 H 3.801213 5.410277 4.636493 3.220123 2.130726 16 H 2.628764 4.568463 4.400761 2.642173 2.139848 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486744 2.768266 0.000000 14 H 2.415632 3.042882 2.195091 0.000000 15 H 4.118490 3.549929 1.086503 2.507681 0.000000 16 H 3.712454 2.458645 1.084767 3.072566 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894960 2.3505907 1.8544798 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6814526987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405426 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023543 -0.000012016 0.000053777 2 6 0.000123061 -0.000419035 -0.000087104 3 1 -0.000013844 -0.000029393 0.000008086 4 1 0.000013100 0.000005022 0.000039547 5 6 0.000152617 0.000433195 -0.000092986 6 1 -0.000061011 -0.000093117 -0.000311733 7 1 0.000020586 0.000008077 -0.000032863 8 1 0.000083425 0.000107267 0.000320193 9 6 -0.000152617 0.000433195 0.000092986 10 6 -0.000123061 -0.000419034 0.000087104 11 1 -0.000020586 0.000008077 0.000032863 12 1 -0.000083425 0.000107267 -0.000320194 13 6 -0.000023544 -0.000012017 -0.000053778 14 1 0.000061011 -0.000093117 0.000311733 15 1 0.000013844 -0.000029393 -0.000008086 16 1 -0.000013100 0.000005021 -0.000039546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433195 RMS 0.000165393 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394373750 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56879 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728318 1.095353 -0.270018 2 6 0 1.525463 -0.060142 0.280159 3 1 0 1.203400 2.029545 0.016808 4 1 0 0.711936 1.055823 -1.353985 5 6 0 2.025366 -1.043340 -0.437215 6 1 0 1.667150 -0.053087 1.348171 7 1 0 2.578217 -1.846805 0.010995 8 1 0 1.899315 -1.088691 -1.503741 9 6 0 -2.025366 -1.043340 0.437215 10 6 0 -1.525463 -0.060142 -0.280159 11 1 0 -2.578217 -1.846804 -0.010995 12 1 0 -1.899315 -1.088691 1.503741 13 6 0 -0.728318 1.095353 0.270018 14 1 0 -1.667150 -0.053087 -1.348171 15 1 0 -1.203400 2.029545 -0.016808 16 1 0 -0.711936 1.055823 1.353985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 H 1.086594 2.130697 0.000000 4 H 1.084811 2.139540 1.751783 0.000000 5 C 2.506849 1.315753 3.213158 2.640464 0.000000 6 H 2.195189 1.077392 2.514945 3.073071 2.072805 7 H 3.486744 2.091149 4.112935 3.710987 1.073356 8 H 2.768276 2.092840 3.538327 2.455858 1.074906 9 C 3.557663 3.687781 4.477085 3.886863 4.144039 10 C 2.532746 3.101952 3.449880 2.721109 3.687781 11 H 4.433572 4.485212 5.415485 4.588461 4.692568 12 H 3.849770 3.779441 4.643405 4.425401 4.378640 13 C 1.553522 2.532746 2.160640 2.171010 3.557663 14 H 2.866984 3.583892 3.800076 2.624836 3.930027 15 H 2.160640 3.449880 2.407034 2.530749 4.477085 16 H 2.171010 2.721109 2.530749 3.059496 3.886863 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930027 4.692568 4.378640 0.000000 10 C 3.583892 4.485212 3.779441 1.315753 0.000000 11 H 4.804986 5.156481 4.780305 1.073356 2.091149 12 H 3.717035 4.780305 4.845053 1.074906 2.092840 13 C 2.866984 4.433572 3.849770 2.506849 1.507748 14 H 4.288101 4.804986 3.717035 2.072805 1.077392 15 H 3.800076 5.415485 4.643405 3.213158 2.130697 16 H 2.624836 4.588461 4.425401 2.640464 2.139540 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415679 3.042988 2.195189 0.000000 15 H 4.112935 3.538327 1.086594 2.514945 0.000000 16 H 3.710987 2.455858 1.084811 3.073071 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4345191 2.3248464 1.8441787 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5283961534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470850 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021871 -0.000007877 0.000047733 2 6 0.000132175 -0.000405936 -0.000091775 3 1 -0.000014600 -0.000030303 0.000005789 4 1 0.000012105 0.000004111 0.000040527 5 6 0.000114945 0.000418168 -0.000073513 6 1 -0.000051224 -0.000084636 -0.000320136 7 1 0.000017954 0.000008208 -0.000032392 8 1 0.000070063 0.000098264 0.000329354 9 6 -0.000114945 0.000418168 0.000073513 10 6 -0.000132175 -0.000405936 0.000091775 11 1 -0.000017954 0.000008208 0.000032392 12 1 -0.000070063 0.000098264 -0.000329355 13 6 -0.000021872 -0.000007877 -0.000047734 14 1 0.000051224 -0.000084636 0.000320136 15 1 0.000014600 -0.000030302 -0.000005789 16 1 -0.000012104 0.000004111 -0.000040527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418168 RMS 0.000161594 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427177912 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88311 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729482 1.092607 -0.266097 2 6 0 1.522194 -0.068309 0.279226 3 1 0 1.204951 2.023829 0.029923 4 1 0 0.719020 1.061040 -1.350439 5 6 0 2.045926 -1.033106 -0.446148 6 1 0 1.640940 -0.080877 1.349968 7 1 0 2.595926 -1.840617 -0.001743 8 1 0 1.943467 -1.058501 -1.515887 9 6 0 -2.045926 -1.033106 0.446148 10 6 0 -1.522194 -0.068309 -0.279226 11 1 0 -2.595926 -1.840617 0.001743 12 1 0 -1.943467 -1.058500 1.515887 13 6 0 -0.729482 1.092608 0.266097 14 1 0 -1.640940 -0.080877 -1.349968 15 1 0 -1.204950 2.023829 -0.029923 16 1 0 -0.719020 1.061040 1.350439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086679 2.130689 0.000000 4 H 1.084851 2.139234 1.751710 0.000000 5 C 2.506811 1.315787 3.206046 2.638914 0.000000 6 H 2.195333 1.077380 2.522378 3.073452 2.072869 7 H 3.486732 2.091152 4.107281 3.709631 1.073344 8 H 2.768212 2.092935 3.526427 2.453384 1.074935 9 C 3.567750 3.700024 4.481773 3.906162 4.188012 10 C 2.533366 3.095184 3.451077 2.728730 3.700024 11 H 4.442283 4.491879 5.420460 4.608348 4.732807 12 H 3.866185 3.810592 4.649879 4.449394 4.445838 13 C 1.552999 2.533366 2.159857 2.170793 3.567750 14 H 2.858451 3.558068 3.799076 2.621715 3.913645 15 H 2.159857 3.451077 2.410644 2.524359 4.481773 16 H 2.170793 2.728730 2.524359 3.059853 3.906162 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043090 1.824839 0.000000 9 C 3.913645 4.732807 4.445838 0.000000 10 C 3.558068 4.491879 3.810592 1.315787 0.000000 11 H 4.781781 5.191852 4.849844 1.073344 2.091152 12 H 3.719039 4.849844 4.929493 1.074935 2.092935 13 C 2.858451 4.442283 3.866185 2.506811 1.507812 14 H 4.249752 4.781781 3.719039 2.072869 1.077380 15 H 3.799076 5.420460 4.649879 3.206046 2.130689 16 H 2.621715 4.608348 4.449394 2.638914 2.139234 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768212 0.000000 14 H 2.415741 3.043090 2.195333 0.000000 15 H 4.107281 3.526427 1.086679 2.522378 0.000000 16 H 3.709631 2.453384 1.084851 3.073452 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4821446 2.2996459 1.8338403 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3803080836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529035 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019654 -0.000003926 0.000040276 2 6 0.000142732 -0.000389801 -0.000095877 3 1 -0.000015029 -0.000030498 0.000003223 4 1 0.000010778 0.000002985 0.000040648 5 6 0.000073794 0.000400041 -0.000051734 6 1 -0.000040278 -0.000074897 -0.000325904 7 1 0.000015282 0.000008176 -0.000031160 8 1 0.000055472 0.000087921 0.000336091 9 6 -0.000073794 0.000400041 0.000051735 10 6 -0.000142732 -0.000389801 0.000095878 11 1 -0.000015282 0.000008176 0.000031160 12 1 -0.000055472 0.000087921 -0.000336092 13 6 -0.000019655 -0.000003926 -0.000040276 14 1 0.000040279 -0.000074897 0.000325904 15 1 0.000015029 -0.000030498 -0.000003223 16 1 -0.000010777 0.000002984 -0.000040647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400041 RMS 0.000157204 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468379892 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19742 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730592 1.089745 -0.262286 2 6 0 1.518995 -0.076606 0.277882 3 1 0 1.206435 2.017902 0.042909 4 1 0 0.725898 1.066234 -1.346908 5 6 0 2.066475 -1.022639 -0.454708 6 1 0 1.614964 -0.109101 1.350467 7 1 0 2.613751 -1.834186 -0.014339 8 1 0 1.987420 -1.027746 -1.526743 9 6 0 -2.066475 -1.022638 0.454708 10 6 0 -1.518995 -0.076606 -0.277882 11 1 0 -2.613751 -1.834186 0.014339 12 1 0 -1.987420 -1.027746 1.526743 13 6 0 -0.730592 1.089745 0.262286 14 1 0 -1.614964 -0.109101 -1.350467 15 1 0 -1.206435 2.017902 -0.042909 16 1 0 -0.725898 1.066234 1.346908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198777 2.637529 0.000000 6 H 2.195522 1.077360 2.529970 3.073708 2.072938 7 H 3.486709 2.091165 4.101511 3.708391 1.073334 8 H 2.768075 2.093027 3.514216 2.451231 1.074958 9 C 3.577685 3.712391 4.486246 3.925119 4.231822 10 C 2.534021 3.088408 3.452222 2.736503 3.712391 11 H 4.450902 4.498682 5.425239 4.628033 4.773168 12 H 3.882265 3.841779 4.656011 4.472664 4.512232 13 C 1.552493 2.534021 2.159091 2.170581 3.577685 14 H 2.850088 3.531894 3.798148 2.619363 3.897426 15 H 2.159091 3.452222 2.414395 2.517935 4.486246 16 H 2.170581 2.736503 2.517935 3.060123 3.925119 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897426 4.773168 4.512232 0.000000 10 C 3.531894 4.498682 3.841779 1.315827 0.000000 11 H 4.758486 5.227581 4.918948 1.073334 2.091165 12 H 3.721847 4.918948 5.012298 1.074958 2.093027 13 C 2.850088 4.450902 3.882265 2.506746 1.507891 14 H 4.210401 4.758486 3.721847 2.072938 1.077360 15 H 3.798148 5.425239 4.656011 3.198777 2.130697 16 H 2.619363 4.628033 4.472664 2.637529 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043185 2.195522 0.000000 15 H 4.101511 3.514216 1.086758 2.529970 0.000000 16 H 3.708391 2.451231 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326542 2.2748339 1.8233912 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355733470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\CHAIR TS_DIFFERENTIATE2.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578804 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016919 0.000000195 0.000031417 2 6 0.000154635 -0.000370282 -0.000099107 3 1 -0.000015100 -0.000029871 0.000000435 4 1 0.000009130 0.000001693 0.000039833 5 6 0.000027674 0.000378106 -0.000027490 6 1 -0.000028263 -0.000063971 -0.000328616 7 1 0.000012419 0.000007866 -0.000029066 8 1 0.000039614 0.000076263 0.000340043 9 6 -0.000027674 0.000378106 0.000027490 10 6 -0.000154635 -0.000370281 0.000099107 11 1 -0.000012419 0.000007866 0.000029066 12 1 -0.000039614 0.000076263 -0.000340043 13 6 -0.000016919 0.000000195 -0.000031417 14 1 0.000028263 -0.000063971 0.000328616 15 1 0.000015100 -0.000029870 -0.000000435 16 1 -0.000009130 0.000001693 -0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378106 RMS 0.000152254 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524232108 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51173 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94286 5 -0.01551 1.25708 6 -0.02166 1.57129 7 -0.02766 1.88547 8 -0.03324 2.19960 9 -0.03821 2.51363 10 -0.04255 2.82755 11 -0.04629 3.14145 12 -0.04954 3.45548 13 -0.05239 3.76965 14 -0.05490 4.08390 15 -0.05712 4.39818 16 -0.05907 4.71247 17 -0.06079 5.02678 18 -0.06230 5.34108 19 -0.06363 5.65539 20 -0.06480 5.96969 21 -0.06583 6.28400 22 -0.06674 6.59831 23 -0.06753 6.91263 24 -0.06823 7.22696 25 -0.06883 7.54130 26 -0.06936 7.85563 27 -0.06980 8.16996 28 -0.07018 8.48426 29 -0.07050 8.79853 30 -0.07077 9.11274 31 -0.07098 9.42687 32 -0.07117 9.74092 33 -0.07132 10.05492 34 -0.07145 10.36896 35 -0.07156 10.68308 36 -0.07167 10.99729 37 -0.07176 11.31155 38 -0.07185 11.62585 39 -0.07193 11.94016 40 -0.07201 12.25448 41 -0.07208 12.56879 42 -0.07215 12.88311 43 -0.07221 13.19742 44 -0.07226 13.51173 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730592 1.089745 -0.262286 2 6 0 1.518995 -0.076606 0.277882 3 1 0 1.206435 2.017902 0.042909 4 1 0 0.725898 1.066234 -1.346908 5 6 0 2.066475 -1.022639 -0.454708 6 1 0 1.614964 -0.109101 1.350467 7 1 0 2.613751 -1.834186 -0.014339 8 1 0 1.987420 -1.027746 -1.526743 9 6 0 -2.066475 -1.022638 0.454708 10 6 0 -1.518995 -0.076606 -0.277882 11 1 0 -2.613751 -1.834186 0.014339 12 1 0 -1.987420 -1.027746 1.526743 13 6 0 -0.730592 1.089745 0.262286 14 1 0 -1.614964 -0.109101 -1.350467 15 1 0 -1.206435 2.017902 -0.042909 16 1 0 -0.725898 1.066234 1.346908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198777 2.637529 0.000000 6 H 2.195522 1.077360 2.529970 3.073708 2.072938 7 H 3.486709 2.091165 4.101511 3.708391 1.073334 8 H 2.768075 2.093027 3.514216 2.451231 1.074958 9 C 3.577685 3.712391 4.486246 3.925119 4.231822 10 C 2.534021 3.088408 3.452222 2.736503 3.712391 11 H 4.450902 4.498682 5.425239 4.628033 4.773168 12 H 3.882265 3.841779 4.656011 4.472664 4.512232 13 C 1.552493 2.534021 2.159091 2.170581 3.577685 14 H 2.850088 3.531894 3.798148 2.619363 3.897426 15 H 2.159091 3.452222 2.414395 2.517935 4.486246 16 H 2.170581 2.736503 2.517935 3.060123 3.925119 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897426 4.773168 4.512232 0.000000 10 C 3.531894 4.498682 3.841779 1.315827 0.000000 11 H 4.758486 5.227581 4.918948 1.073334 2.091165 12 H 3.721847 4.918948 5.012298 1.074958 2.093027 13 C 2.850088 4.450902 3.882265 2.506746 1.507891 14 H 4.210401 4.758486 3.721847 2.072938 1.077360 15 H 3.798148 5.425239 4.656011 3.198777 2.130697 16 H 2.619363 4.628033 4.472664 2.637529 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043185 2.195522 0.000000 15 H 4.101511 3.514216 1.086758 2.529970 0.000000 16 H 3.708391 2.451231 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5326542 2.2748339 1.8233912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268845 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268845 5.267896 -0.048455 -0.049950 0.548312 0.398272 3 H 0.387635 -0.048455 0.504488 -0.023300 0.000915 -0.000441 4 H 0.391173 -0.049950 -0.023300 0.500305 0.001887 0.002264 5 C -0.078620 0.548312 0.000915 0.001887 5.185862 -0.040426 6 H -0.041344 0.398272 -0.000441 0.002264 -0.040426 0.462423 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054759 0.000067 0.002350 0.399826 0.002328 9 C 0.000742 0.000818 -0.000048 0.000118 -0.000011 0.000025 10 C -0.091709 0.001074 0.003914 -0.001501 0.000818 0.000144 11 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 12 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 13 C 0.246644 -0.091709 -0.044728 -0.041275 0.000742 -0.000211 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 -0.000032 16 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.091709 -0.000071 -0.000006 2 C -0.051179 -0.054759 0.000818 0.001074 0.000007 0.000060 3 H -0.000063 0.000067 -0.000048 0.003914 0.000001 0.000000 4 H 0.000054 0.002350 0.000118 -0.001501 0.000000 0.000006 5 C 0.396277 0.399826 -0.000011 0.000818 0.000009 0.000002 6 H -0.002170 0.002328 0.000025 0.000144 0.000000 0.000032 7 H 0.467699 -0.021811 0.000009 0.000007 0.000000 0.000000 8 H -0.021811 0.471516 0.000002 0.000060 0.000000 0.000000 9 C 0.000009 0.000002 5.185862 0.548312 0.396277 0.399826 10 C 0.000007 0.000060 0.548312 5.267896 -0.051179 -0.054759 11 H 0.000000 0.000000 0.396277 -0.051179 0.467699 -0.021811 12 H 0.000000 0.000000 0.399826 -0.054759 -0.021811 0.471516 13 C -0.000071 -0.000006 -0.078620 0.268845 0.002621 -0.002003 14 H 0.000000 0.000032 -0.040426 0.398272 -0.002170 0.002328 15 H 0.000001 0.000000 0.000915 -0.048455 -0.000063 0.000067 16 H 0.000000 0.000006 0.001887 -0.049950 0.000054 0.002350 13 14 15 16 1 C 0.246644 -0.000211 -0.044728 -0.041275 2 C -0.091709 0.000144 0.003914 -0.001501 3 H -0.044728 -0.000032 -0.001539 -0.000989 4 H -0.041275 0.001932 -0.000989 0.002894 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040426 0.000915 0.001887 10 C 0.268845 0.398272 -0.048455 -0.049950 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken charges: 1 1 C -0.457340 2 C -0.191790 3 H 0.222575 4 H 0.214034 5 C -0.415687 6 H 0.217192 7 H 0.208625 8 H 0.202393 9 C -0.415687 10 C -0.191790 11 H 0.208625 12 H 0.202393 13 C -0.457340 14 H 0.217192 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025401 5 C -0.004670 9 C -0.004670 10 C 0.025401 13 C -0.020731 APT charges: 1 1 C -0.914512 2 C -0.480147 3 H 0.501431 4 H 0.382131 5 C -0.903149 6 H 0.423353 7 H 0.595984 8 H 0.394910 9 C -0.903149 10 C -0.480147 11 H 0.595984 12 H 0.394910 13 C -0.914512 14 H 0.423353 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 2 C -0.056795 5 C 0.087745 9 C 0.087745 10 C -0.056795 13 C -0.030950 Electronic spatial extent (au): = 723.6981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3209 XY= 0.0000 XZ= 0.5883 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= 0.5883 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6044 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6816 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1670 YYZ= 0.0000 XYZ= 0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1901 YYYY= -258.7950 ZZZZ= -99.8136 XXXY= 0.0000 XXXZ= 37.9922 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 28.6602 ZZZY= 0.0000 XXYY= -131.7680 XXZZ= -117.7536 YYZZ= -63.0233 XXYZ= 0.0000 YYXZ= 11.5256 ZZXY= 0.0000 N-N= 2.192355733470D+02 E-N=-9.767324370803D+02 KE= 2.312753298694D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.000 52.554 -4.474 0.000 52.012 This type of calculation cannot be archived. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 16:15:46 2013.