Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3972. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_opti mised_ylc - Copy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=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=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=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=1,70=5,71=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=4,14=-1,18=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 0.97809 1.20536 -0.25706 C 1.41232 -0.00117 0.27764 H 1.30299 2.12478 0.19779 H 0.82362 1.27726 -1.3177 C 0.97595 -1.20723 -0.25646 H 1.80407 -0.00128 1.27963 H 1.29875 -2.12681 0.19953 H 0.82193 -1.27972 -1.31715 C -0.97568 1.20708 0.257 C -1.41231 0.00147 -0.27748 H -1.29934 2.12689 -0.19782 H -0.82102 1.27856 1.31764 C -0.97819 -1.20542 0.25637 H -1.80431 0.00212 -1.27939 H -1.30334 -2.12412 -0.19969 H -0.82451 -1.27819 1.31706 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 0.978090 1.205359 -0.257060 2 6 0 1.412323 -0.001174 0.277637 3 1 0 1.302989 2.124780 0.197787 4 1 0 0.823623 1.277256 -1.317700 5 6 0 0.975948 -1.207231 -0.256456 6 1 0 1.804067 -0.001275 1.279633 7 1 0 1.298749 -2.126815 0.199526 8 1 0 0.821926 -1.279719 -1.317146 9 6 0 -0.975678 1.207082 0.257005 10 6 0 -1.412305 0.001465 -0.277483 11 1 0 -1.299336 2.126890 -0.197819 12 1 0 -0.821021 1.278562 1.317644 13 6 0 -0.978186 -1.205415 0.256374 14 1 0 -1.804306 0.002119 -1.279391 15 1 0 -1.303340 -2.124123 -0.199688 16 1 0 -0.824506 -1.278192 1.317058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.076002 2.130261 0.000000 4 H 1.074238 2.127452 1.801330 0.000000 5 C 2.412591 1.389335 3.378697 2.705941 0.000000 6 H 2.121233 1.075853 2.437536 3.056477 2.121244 7 H 3.378562 2.130106 4.251598 3.757049 1.075990 8 H 2.706249 2.127576 3.757267 2.556975 1.074263 9 C 2.020265 2.676351 2.457234 2.392091 3.146647 10 C 2.676521 2.878661 3.479536 2.776521 2.676778 11 H 2.457518 3.479627 2.632224 2.546166 4.036919 12 H 2.392039 2.776178 2.545896 3.106428 3.447616 13 C 3.146818 2.676786 4.037003 3.447880 2.020306 14 H 3.199168 3.573660 4.042651 2.921207 3.199802 15 H 4.036541 3.479882 5.000412 4.164529 2.457451 16 H 3.448945 2.777512 4.166439 4.023504 2.392198 6 7 8 9 10 6 H 0.000000 7 H 2.437190 0.000000 8 H 3.056514 1.801451 0.000000 9 C 3.198886 4.036234 3.448697 0.000000 10 C 3.573467 3.479501 2.777431 1.389184 0.000000 11 H 4.042655 5.000193 4.166248 1.075949 2.129915 12 H 2.920704 4.164157 4.023207 1.074237 2.127210 13 C 3.199678 2.456958 2.392047 2.412499 1.389252 14 H 4.423682 4.043328 2.922606 2.121102 1.075865 15 H 4.043618 2.632536 2.545288 3.378292 2.129801 16 H 2.922551 2.545044 3.106408 2.706132 2.127343 11 12 13 14 15 11 H 0.000000 12 H 1.801409 0.000000 13 C 3.378414 2.705760 0.000000 14 H 2.437097 3.056264 2.121128 0.000000 15 H 4.251015 3.756753 1.075984 2.436725 0.000000 16 H 3.756979 2.556756 1.074228 3.056264 1.801499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902609 4.0343557 2.4716879 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 231.7617385018 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -231.619322287 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.61D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03223 -0.95526 -0.87205 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65468 -0.63082 -0.60686 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50790 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33717 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28001 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33099 0.34115 0.37753 0.38027 Alpha virt. eigenvalues -- 0.38456 0.38820 0.41869 0.53024 0.53984 Alpha virt. eigenvalues -- 0.57307 0.57361 0.87997 0.88838 0.89375 Alpha virt. eigenvalues -- 0.93600 0.97943 0.98266 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09169 1.12137 1.14701 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28955 1.29579 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40631 1.41953 1.43383 Alpha virt. eigenvalues -- 1.45964 1.48836 1.61272 1.62731 1.67687 Alpha virt. eigenvalues -- 1.77727 1.95851 2.00070 2.28241 2.30808 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373132 0.438461 0.387634 0.397069 -0.112777 -0.042388 2 C 0.438461 5.303763 -0.044465 -0.049699 0.438479 0.407695 3 H 0.387634 -0.044465 0.471741 -0.024092 0.003382 -0.002377 4 H 0.397069 -0.049699 -0.024092 0.474391 0.000556 0.002274 5 C -0.112777 0.438479 0.003382 0.000556 5.373052 -0.042384 6 H -0.042388 0.407695 -0.002377 0.002274 -0.042384 0.468735 7 H 0.003385 -0.044499 -0.000062 -0.000042 0.387634 -0.002380 8 H 0.000555 -0.049679 -0.000042 0.001851 0.397073 0.002272 9 C 0.093314 -0.055881 -0.010540 -0.021015 -0.018434 0.000215 10 C -0.055847 -0.052730 0.001084 -0.006392 -0.055810 0.000011 11 H -0.010528 0.001084 -0.000292 -0.000562 0.000187 -0.000016 12 H -0.021027 -0.006401 -0.000563 0.000960 0.000462 0.000399 13 C -0.018428 -0.055813 0.000187 0.000461 0.093306 0.000221 14 H 0.000214 0.000010 -0.000016 0.000399 0.000222 0.000004 15 H 0.000187 0.001085 0.000000 -0.000011 -0.010528 -0.000016 16 H 0.000459 -0.006384 -0.000011 -0.000005 -0.021010 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000555 0.093314 -0.055847 -0.010528 -0.021027 2 C -0.044499 -0.049679 -0.055881 -0.052730 0.001084 -0.006401 3 H -0.000062 -0.000042 -0.010540 0.001084 -0.000292 -0.000563 4 H -0.000042 0.001851 -0.021015 -0.006392 -0.000562 0.000960 5 C 0.387634 0.397073 -0.018434 -0.055810 0.000187 0.000462 6 H -0.002380 0.002272 0.000215 0.000011 -0.000016 0.000399 7 H 0.471783 -0.024084 0.000187 0.001085 0.000000 -0.000011 8 H -0.024084 0.474353 0.000460 -0.006382 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373273 0.438413 0.387658 0.397089 10 C 0.001085 -0.006382 0.438413 5.303830 -0.044503 -0.049734 11 H 0.000000 -0.000011 0.387658 -0.044503 0.471745 -0.024079 12 H -0.000011 -0.000005 0.397089 -0.049734 -0.024079 0.474428 13 C -0.010548 -0.021012 -0.112790 0.438429 0.003385 0.000555 14 H -0.000016 0.000397 -0.042409 0.407708 -0.002382 0.002276 15 H -0.000292 -0.000563 0.003388 -0.044537 -0.000062 -0.000042 16 H -0.000565 0.000958 0.000552 -0.049710 -0.000042 0.001853 13 14 15 16 1 C -0.018428 0.000214 0.000187 0.000459 2 C -0.055813 0.000010 0.001085 -0.006384 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000399 -0.000011 -0.000005 5 C 0.093306 0.000222 -0.010528 -0.021010 6 H 0.000221 0.000004 -0.000016 0.000397 7 H -0.010548 -0.000016 -0.000292 -0.000565 8 H -0.021012 0.000397 -0.000563 0.000958 9 C -0.112790 -0.042409 0.003388 0.000552 10 C 0.438429 0.407708 -0.044537 -0.049710 11 H 0.003385 -0.002382 -0.000062 -0.000042 12 H 0.000555 0.002276 -0.000042 0.001853 13 C 5.373183 -0.042403 0.387652 0.397085 14 H -0.042403 0.468795 -0.002386 0.002275 15 H 0.387652 -0.002386 0.471820 -0.024078 16 H 0.397085 0.002275 -0.024078 0.474381 Mulliken charges: 1 1 C -0.433415 2 C -0.225025 3 H 0.218434 4 H 0.223856 5 C -0.433410 6 H 0.207339 7 H 0.218425 8 H 0.223859 9 C -0.433479 10 C -0.224914 11 H 0.218418 12 H 0.223840 13 C -0.433470 14 H 0.207311 15 H 0.218386 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017686 5 C 0.008873 9 C 0.008779 10 C -0.017602 13 C 0.008761 APT charges: 1 1 C -0.980373 2 C -0.373753 3 H 0.532061 4 H 0.401502 5 C -0.980407 6 H 0.467432 7 H 0.531831 8 H 0.401673 9 C -0.980440 10 C -0.373390 11 H 0.532060 12 H 0.401402 13 C -0.980540 14 H 0.467416 15 H 0.531858 16 H 0.401666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046810 2 C 0.093680 5 C -0.046902 9 C -0.046978 10 C 0.094026 13 C -0.047016 Electronic spatial extent (au): = 569.8804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0004 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6419 ZZ= -36.8772 XY= 0.0088 XZ= 2.0257 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3221 ZZ= 2.0868 XY= 0.0088 XZ= 2.0257 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0088 YYY= 0.0068 ZZZ= 0.0005 XYY= -0.0007 XXY= 0.0041 XXZ= -0.0008 XZZ= 0.0004 YZZ= -0.0044 YYZ= -0.0013 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5880 YYYY= -308.2764 ZZZZ= -86.4898 XXXY= 0.0599 XXXZ= 13.2358 YYYX= 0.0188 YYYZ= -0.0123 ZZZX= 2.6534 ZZZY= -0.0034 XXYY= -111.4676 XXZZ= -73.4572 YYZZ= -68.8245 XXYZ= -0.0056 YYXZ= 4.0250 ZZXY= 0.0030 N-N= 2.317617385018D+02 E-N=-1.001864483333D+03 KE= 2.312269290454D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.866 0.008 69.190 7.401 -0.007 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000381 -0.000029889 -0.000012856 2 6 0.000026430 -0.000010296 -0.000051458 3 1 -0.000014794 -0.000016065 0.000029527 4 1 0.000015172 -0.000028900 -0.000008263 5 6 -0.000023184 0.000037779 0.000015142 6 1 0.000003917 0.000001610 -0.000003446 7 1 0.000007717 -0.000004822 -0.000005504 8 1 0.000015926 0.000033159 0.000015659 9 6 -0.000023719 0.000014893 0.000082775 10 6 -0.000050365 -0.000035137 -0.000076965 11 1 0.000038531 0.000043645 -0.000026822 12 1 -0.000006950 0.000003783 0.000006982 13 6 -0.000040495 0.000019452 0.000008548 14 1 -0.000003797 0.000003467 0.000004791 15 1 0.000039240 -0.000037276 0.000014318 16 1 0.000016755 0.000004596 0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082775 RMS 0.000028179 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 1.000846 1.201844 -0.260284 2 6 0 1.412316 0.005765 0.277632 3 1 0 1.302882 2.125891 0.199965 4 1 0 0.813084 1.274876 -1.314891 5 6 0 0.953155 -1.210704 -0.253243 6 1 0 1.804077 0.001599 1.279620 7 1 0 1.298832 -2.125708 0.197354 8 1 0 0.832456 -1.282133 -1.319951 9 6 0 -0.998469 1.203613 0.260230 10 6 0 -1.412314 0.008400 -0.277481 11 1 0 -1.299259 2.128009 -0.200003 12 1 0 -0.810514 1.276171 1.314833 13 6 0 -0.955426 -1.208927 0.253157 14 1 0 -1.804341 0.004989 -1.279382 15 1 0 -1.303420 -2.123006 -0.197523 16 1 0 -0.835080 -1.280575 1.319857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374505 0.000000 3 H 1.075601 2.124368 0.000000 4 H 1.073678 2.122699 1.805247 0.000000 5 C 2.413030 1.404441 3.385347 2.706441 0.000000 6 H 2.111177 1.075860 2.435050 3.055289 2.131529 7 H 3.372066 2.136001 4.251601 3.753240 1.076923 8 H 2.705807 2.132414 3.761126 2.557087 1.075888 9 C 2.065962 2.692030 2.480010 2.401626 3.146652 10 C 2.692202 2.878661 3.476207 2.762712 2.661249 11 H 2.480302 3.476304 2.632702 2.536297 4.027805 12 H 2.401571 2.762370 2.536020 3.090553 3.428401 13 C 3.146814 2.661255 4.027877 3.428655 1.974621 14 H 3.215602 3.573677 4.042465 2.909430 3.183497 15 H 4.045765 3.483197 5.000394 4.156164 2.434652 16 H 3.468411 2.791360 4.174812 4.023514 2.382710 6 7 8 9 10 6 H 0.000000 7 H 2.439674 0.000000 8 H 3.057742 1.797593 0.000000 9 C 3.215316 4.045481 3.468168 0.000000 10 C 3.573483 3.482843 2.791274 1.374385 0.000000 11 H 4.042474 5.000208 4.174633 1.075545 2.124036 12 H 2.908927 4.155824 4.023226 1.073676 2.122468 13 C 3.183372 2.434190 2.382551 2.412934 1.404353 14 H 4.423706 4.043550 2.934455 2.111050 1.075872 15 H 4.043815 2.632043 2.555167 3.371784 2.135683 16 H 2.934406 2.554963 3.122380 2.705678 2.132169 11 12 13 14 15 11 H 0.000000 12 H 1.805334 0.000000 13 C 3.385073 2.706264 0.000000 14 H 2.434621 3.055085 2.131413 0.000000 15 H 4.251018 3.752943 1.076919 2.439201 0.000000 16 H 3.760836 2.556869 1.075855 3.057479 1.797630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5901588 4.0335200 2.4713564 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 231.7604179857 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= -0.000026 0.000002 -0.000002 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) = -231.620547993 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= 4.76D-02 1.00D-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 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 8.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-12 3.96D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.012553104 -0.001270289 -0.002207628 2 6 0.000088965 0.003548091 0.000298564 3 1 0.000044163 -0.000106096 0.000040651 4 1 -0.000477044 -0.000187766 0.000489161 5 6 -0.012709437 -0.002291847 0.001556474 6 1 0.000054864 0.000134958 -0.000018784 7 1 0.000003514 0.000188562 -0.000171511 8 1 0.000415735 -0.000034302 0.000268437 9 6 -0.012580048 -0.001200386 0.002279889 10 6 -0.000107071 0.003520551 -0.000427441 11 1 -0.000020587 -0.000045922 -0.000038055 12 1 0.000485053 -0.000155618 -0.000490486 13 6 0.012641841 -0.002331137 -0.001533511 14 1 -0.000054642 0.000136706 0.000020145 15 1 0.000045187 0.000156215 0.000179919 16 1 -0.000383598 -0.000061721 -0.000245823 ------------------------------------------------------------------- Cartesian Forces: Max 0.012709437 RMS 0.003798825 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 = 0.000006108 at pt 1 Maximum DWI gradient std dev = 0.024300997 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 1.023635 1.199073 -0.263655 2 6 0 1.412364 0.012264 0.278051 3 1 0 1.305130 2.126657 0.201259 4 1 0 0.801918 1.272021 -1.310779 5 6 0 0.930215 -1.214487 -0.249886 6 1 0 1.805773 0.004269 1.279334 7 1 0 1.299330 -2.124372 0.194549 8 1 0 0.840477 -1.283752 -1.320948 9 6 0 -1.021305 1.200963 0.263656 10 6 0 -1.412374 0.014899 -0.278001 11 1 0 -1.301142 2.129075 -0.201223 12 1 0 -0.799351 1.273504 1.310756 13 6 0 -0.932526 -1.212782 0.249838 14 1 0 -1.805971 0.007673 -1.279215 15 1 0 -1.303389 -2.121919 -0.194653 16 1 0 -0.842880 -1.282305 1.320885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361276 0.000000 3 H 1.075081 2.118504 0.000000 4 H 1.072822 2.117549 1.808282 0.000000 5 C 2.415407 1.419896 3.392247 2.706415 0.000000 6 H 2.102406 1.075826 2.432576 3.053458 2.142541 7 H 3.366192 2.141253 4.251039 3.748189 1.077803 8 H 2.704779 2.136237 3.763497 2.556085 1.077044 9 C 2.111833 2.708497 2.504616 2.409986 3.147468 10 C 2.708618 2.878948 3.474772 2.747740 2.645733 11 H 2.504673 3.474724 2.637166 2.527551 4.020041 12 H 2.409894 2.747524 2.527389 3.071890 3.408387 13 C 3.147584 2.645759 4.020114 3.408529 1.928608 14 H 3.233800 3.575301 4.044854 2.898389 3.168581 15 H 4.055710 3.486186 5.001151 4.146912 2.411528 16 H 3.485955 2.801702 4.181929 4.019403 2.369765 6 7 8 9 10 6 H 0.000000 7 H 2.442203 0.000000 8 H 3.058146 1.792741 0.000000 9 C 3.233582 4.055611 3.485830 0.000000 10 C 3.575175 3.486133 2.801708 1.361277 0.000000 11 H 4.044721 5.001090 4.181830 1.075087 2.118492 12 H 2.898037 4.146799 4.019261 1.072821 2.117554 13 C 3.168494 2.411479 2.369799 2.415417 1.419884 14 H 4.426158 4.044810 2.945031 2.102401 1.075825 15 H 4.044774 2.631659 2.562660 3.366179 2.141218 16 H 2.944887 2.562572 3.132567 2.704845 2.136235 11 12 13 14 15 11 H 0.000000 12 H 1.808280 0.000000 13 C 3.392248 2.706455 0.000000 14 H 2.432543 3.053451 2.142527 0.000000 15 H 4.251000 3.748227 1.077795 2.442135 0.000000 16 H 3.763553 2.556200 1.077038 3.058121 1.792729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5880077 4.0310079 2.4695616 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 231.7446165841 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000024 0.000015 0.000002 Rot= 1.000000 0.000000 -0.000045 -0.000001 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) = -231.623968688 A.U. after 11 cycles NFock= 11 Conv=0.38D-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= 4.67D-02 9.43D-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= 2.99D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 7.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 3.97D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 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 0.022690101 -0.001903013 -0.003937548 2 6 0.000038488 0.005616742 0.000697696 3 1 0.000347409 -0.000023043 -0.000003922 4 1 -0.000827780 -0.000255935 0.000671653 5 6 -0.022893590 -0.003778087 0.003328531 6 1 0.000166316 0.000212493 -0.000035030 7 1 -0.000088560 0.000251988 -0.000253214 8 1 0.000529539 -0.000129842 0.000224155 9 6 -0.022705467 -0.001851356 0.003940609 10 6 -0.000028800 0.005628541 -0.000706520 11 1 -0.000343385 -0.000025001 0.000005660 12 1 0.000824827 -0.000257550 -0.000671071 13 6 0.022892896 -0.003815336 -0.003324844 14 1 -0.000162752 0.000213192 0.000032713 15 1 0.000090315 0.000244731 0.000251010 16 1 -0.000529557 -0.000128524 -0.000219877 ------------------------------------------------------------------- Cartesian Forces: Max 0.022893590 RMS 0.006824569 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 = 0.000017083 at pt 18 Maximum DWI gradient std dev = 0.017234035 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046580 1.197110 -0.267346 2 6 0 1.412322 0.017836 0.278740 3 1 0 1.310948 2.127477 0.201161 4 1 0 0.791678 1.269416 -1.306196 5 6 0 0.907128 -1.218126 -0.246248 6 1 0 1.808285 0.006412 1.278929 7 1 0 1.298173 -2.122842 0.192177 8 1 0 0.845750 -1.285377 -1.320663 9 6 0 -1.044262 1.199048 0.267351 10 6 0 -1.412321 0.020478 -0.278697 11 1 0 -1.306937 2.129911 -0.201125 12 1 0 -0.789139 1.270877 1.306177 13 6 0 -0.909442 -1.216462 0.246203 14 1 0 -1.808449 0.009825 -1.278828 15 1 0 -1.302207 -2.120405 -0.192279 16 1 0 -0.848159 -1.283915 1.320611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350061 0.000000 3 H 1.074696 2.113499 0.000000 4 H 1.072106 2.112741 1.810534 0.000000 5 C 2.419351 1.434726 3.399457 2.706415 0.000000 6 H 2.094976 1.075776 2.430606 3.051482 2.153542 7 H 3.361033 2.145466 4.250347 3.742869 1.078723 8 H 2.704173 2.139500 3.765625 2.555406 1.078266 9 C 2.158130 2.725838 2.532464 2.419024 3.148720 10 C 2.725947 2.879124 3.476479 2.733718 2.629646 11 H 2.532497 3.476420 2.648615 2.523057 4.014159 12 H 2.418942 2.733526 2.522933 3.053437 3.388581 13 C 3.148823 2.629665 4.014236 3.388708 1.882137 14 H 3.253296 3.577632 4.050365 2.889287 3.154116 15 H 4.065507 3.487492 5.002787 4.137155 2.387086 16 H 3.502446 2.808883 4.189571 4.013562 2.353807 6 7 8 9 10 6 H 0.000000 7 H 2.444374 0.000000 8 H 3.058280 1.787378 0.000000 9 C 3.253105 4.065415 3.502328 0.000000 10 C 3.577527 3.487452 2.808885 1.350061 0.000000 11 H 4.050236 5.002718 4.189465 1.074697 2.113488 12 H 2.888983 4.137051 4.013426 1.072105 2.112742 13 C 3.154042 2.387050 2.353830 2.419362 1.434722 14 H 4.429774 4.045148 2.953654 2.094971 1.075776 15 H 4.045116 2.628647 2.565977 3.361036 2.145454 16 H 2.953536 2.565912 3.137779 2.704241 2.139510 11 12 13 14 15 11 H 0.000000 12 H 1.810529 0.000000 13 C 3.399458 2.706450 0.000000 14 H 2.430581 3.051475 2.153535 0.000000 15 H 4.250328 3.742914 1.078723 2.444330 0.000000 16 H 3.765682 2.555514 1.078266 3.058268 1.787376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5846996 4.0269038 2.4666797 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 231.7219742342 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000001 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 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) = -231.628960726 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= 4.65D-02 8.60D-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= 2.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 3.89D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.029242583 -0.001621344 -0.005332375 2 6 -0.000072906 0.006002236 0.001171571 3 1 0.000878309 0.000030675 -0.000123787 4 1 -0.000918066 -0.000291704 0.000776931 5 6 -0.029365326 -0.004453549 0.004742231 6 1 0.000317855 0.000201091 -0.000059564 7 1 -0.000288439 0.000271592 -0.000265523 8 1 0.000354742 -0.000146656 0.000299658 9 6 -0.029253313 -0.001560923 0.005337240 10 6 0.000084780 0.006005596 -0.001178489 11 1 -0.000876666 0.000033011 0.000123752 12 1 0.000915670 -0.000293368 -0.000776169 13 6 0.029360160 -0.004503936 -0.004739624 14 1 -0.000314958 0.000201895 0.000058006 15 1 0.000291235 0.000270447 0.000265574 16 1 -0.000355658 -0.000145063 -0.000299432 ------------------------------------------------------------------- Cartesian Forces: Max 0.029365326 RMS 0.008735705 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 = 0.000017512 at pt 28 Maximum DWI gradient std dev = 0.010878384 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94284 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069713 1.195920 -0.271393 2 6 0 1.412186 0.022306 0.279684 3 1 0 1.321328 2.128274 0.199567 4 1 0 0.783232 1.267116 -1.301463 5 6 0 0.884058 -1.221421 -0.242290 6 1 0 1.811770 0.007785 1.278340 7 1 0 1.294908 -2.121292 0.190250 8 1 0 0.847778 -1.286668 -1.319133 9 6 0 -1.067402 1.197904 0.271401 10 6 0 -1.412177 0.024949 -0.279645 11 1 0 -1.317304 2.130734 -0.199531 12 1 0 -0.780712 1.268561 1.301448 13 6 0 -0.886376 -1.219797 0.242247 14 1 0 -1.811912 0.011206 -1.278250 15 1 0 -1.298922 -2.118864 -0.190351 16 1 0 -0.850196 -1.285195 1.319083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341023 0.000000 3 H 1.074429 2.109450 0.000000 4 H 1.071534 2.108356 1.812244 0.000000 5 C 2.424634 1.448527 3.406890 2.706443 0.000000 6 H 2.089015 1.075728 2.429148 3.049457 2.164235 7 H 3.356743 2.148666 4.249659 3.737423 1.079656 8 H 2.703749 2.142005 3.767297 2.554661 1.079427 9 C 2.204968 2.744168 2.564522 2.429719 3.150430 10 C 2.744270 2.879216 3.482193 2.721565 2.612954 11 H 2.564545 3.482131 2.668644 2.524350 4.010581 12 H 2.429646 2.721389 2.524247 3.036622 3.369659 13 C 3.150523 2.612970 4.010655 3.369773 1.835542 14 H 3.274304 3.580795 4.059939 2.883162 3.140197 15 H 4.074897 3.486495 5.005589 4.127323 2.360827 16 H 3.517327 2.812167 4.197690 4.006201 2.334436 6 7 8 9 10 6 H 0.000000 7 H 2.446233 0.000000 8 H 3.058063 1.781785 0.000000 9 C 3.274131 4.074820 3.517216 0.000000 10 C 3.580704 3.486468 2.812165 1.341024 0.000000 11 H 4.059817 5.005527 4.197586 1.074429 2.109443 12 H 2.882890 4.127235 4.006073 1.071533 2.108358 13 C 3.140133 2.360804 2.334452 2.424644 1.448526 14 H 4.434775 4.044301 2.959746 2.089011 1.075728 15 H 4.044267 2.621605 2.564180 3.356750 2.148659 16 H 2.959648 2.564136 3.137404 2.703812 2.142015 11 12 13 14 15 11 H 0.000000 12 H 1.812239 0.000000 13 C 3.406893 2.706473 0.000000 14 H 2.429130 3.049453 2.164231 0.000000 15 H 4.249648 3.737467 1.079656 2.446198 0.000000 16 H 3.767353 2.554762 1.079427 3.058054 1.781784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5805170 4.0206692 2.4626638 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 231.6887261332 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000001 0.000006 0.000000 Rot= 1.000000 0.000000 -0.000097 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) = -231.634825841 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= 4.64D-02 7.73D-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= 2.68D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 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 0.032436142 -0.000891772 -0.006267626 2 6 -0.000253936 0.005132103 0.001596287 3 1 0.001561152 0.000065313 -0.000308801 4 1 -0.000770257 -0.000257993 0.000795828 5 6 -0.032019851 -0.004304311 0.005659809 6 1 0.000465283 0.000110232 -0.000088046 7 1 -0.000572330 0.000261584 -0.000222783 8 1 0.000001902 -0.000122215 0.000398774 9 6 -0.032444116 -0.000827039 0.006271556 10 6 0.000264981 0.005134293 -0.001601760 11 1 -0.001560122 0.000068718 0.000308815 12 1 0.000768254 -0.000259480 -0.000795279 13 6 0.032014548 -0.004359549 -0.005657853 14 1 -0.000463040 0.000111231 0.000086829 15 1 0.000574204 0.000260263 0.000222855 16 1 -0.000002815 -0.000121375 -0.000398605 ------------------------------------------------------------------- Cartesian Forces: Max 0.032444116 RMS 0.009578526 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 = 0.000014768 at pt 33 Maximum DWI gradient std dev = 0.007880648 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093092 1.195388 -0.275776 2 6 0 1.411922 0.025649 0.280848 3 1 0 1.337192 2.128996 0.196285 4 1 0 0.777172 1.265395 -1.296830 5 6 0 0.861338 -1.224230 -0.238077 6 1 0 1.816230 0.008139 1.277516 7 1 0 1.289295 -2.119853 0.188852 8 1 0 0.846499 -1.287555 -1.316575 9 6 0 -1.090786 1.197419 0.275787 10 6 0 -1.411905 0.028294 -0.280812 11 1 0 -1.333161 2.131489 -0.196249 12 1 0 -0.774666 1.266828 1.296818 13 6 0 -0.863660 -1.222645 0.238035 14 1 0 -1.816355 0.011569 -1.277436 15 1 0 -1.293297 -2.117436 -0.188952 16 1 0 -0.848924 -1.286077 1.316528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334080 0.000000 3 H 1.074267 2.106371 0.000000 4 H 1.071101 2.104506 1.813510 0.000000 5 C 2.430984 1.461036 3.414562 2.706709 0.000000 6 H 2.084516 1.075695 2.428286 3.047555 2.174299 7 H 3.353385 2.150972 4.249125 3.732214 1.080535 8 H 2.703530 2.143821 3.768600 2.553968 1.080457 9 C 2.252455 2.763443 2.601775 2.442746 3.152654 10 C 2.763539 2.879144 3.492578 2.711967 2.595819 11 H 2.601791 3.492515 2.699050 2.532765 4.009791 12 H 2.442678 2.711806 2.532676 3.022451 3.352280 13 C 3.152739 2.595832 4.009861 3.352384 1.789497 14 H 3.296913 3.584721 4.074336 2.880770 3.126900 15 H 4.083772 3.483064 5.009996 4.117982 2.332955 16 H 3.530514 2.811527 4.206753 3.997979 2.312059 6 7 8 9 10 6 H 0.000000 7 H 2.447692 0.000000 8 H 3.057533 1.776260 0.000000 9 C 3.296755 4.083703 3.530409 0.000000 10 C 3.584641 3.483045 2.811522 1.334081 0.000000 11 H 4.074219 5.009938 4.206651 1.074268 2.106367 12 H 2.880523 4.117904 3.997858 1.071099 2.104509 13 C 3.126845 2.332941 2.312070 2.430992 1.461035 14 H 4.441111 4.042032 2.963115 2.084512 1.075694 15 H 4.041999 2.610081 2.557139 3.353394 2.150968 16 H 2.963032 2.557110 3.131723 2.703589 2.143832 11 12 13 14 15 11 H 0.000000 12 H 1.813506 0.000000 13 C 3.414564 2.706736 0.000000 14 H 2.428272 3.047552 2.174296 0.000000 15 H 4.249118 3.732256 1.080535 2.447661 0.000000 16 H 3.768652 2.554061 1.080457 3.057525 1.776258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5759463 4.0115729 2.4574414 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 231.6427114249 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.640976209 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= 4.62D-02 6.89D-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= 2.54D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 3.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.033106463 -0.000193107 -0.006698322 2 6 -0.000462145 0.003714911 0.001855853 3 1 0.002271853 0.000069245 -0.000509244 4 1 -0.000467861 -0.000166396 0.000741149 5 6 -0.031418053 -0.003555536 0.005985964 6 1 0.000582869 -0.000027389 -0.000120457 7 1 -0.000841969 0.000223949 -0.000154242 8 1 -0.000371812 -0.000073154 0.000465044 9 6 -0.033112109 -0.000127957 0.006701577 10 6 0.000470890 0.003716098 -0.001860496 11 1 -0.002271162 0.000073891 0.000509319 12 1 0.000466316 -0.000167357 -0.000740713 13 6 0.031413599 -0.003610172 -0.005984351 14 1 -0.000581263 -0.000026217 0.000119480 15 1 0.000843276 0.000222304 0.000154355 16 1 0.000371107 -0.000073112 -0.000464914 ------------------------------------------------------------------- Cartesian Forces: Max 0.033112109 RMS 0.009578506 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= -0.0033158781 Current lowest Hessian eigenvalue = 0.0004400157 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 = 0.006453009 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57125 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116869 1.195319 -0.280447 2 6 0 1.411524 0.027953 0.282173 3 1 0 1.359295 2.129474 0.191230 4 1 0 0.773957 1.264524 -1.292489 5 6 0 0.839450 -1.226436 -0.233758 6 1 0 1.821648 0.007276 1.276389 7 1 0 1.281524 -2.118609 0.187953 8 1 0 0.842280 -1.287960 -1.313322 9 6 0 -1.114567 1.197397 0.280460 10 6 0 -1.411501 0.030598 -0.282141 11 1 0 -1.355259 2.132012 -0.191194 12 1 0 -0.771464 1.265950 1.292479 13 6 0 -0.841775 -1.224889 0.233717 14 1 0 -1.821762 0.010716 -1.276316 15 1 0 -1.285517 -2.116206 -0.188052 16 1 0 -0.844710 -1.286484 1.313277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328949 0.000000 3 H 1.074195 2.104137 0.000000 4 H 1.070797 2.101228 1.814437 0.000000 5 C 2.438040 1.472054 3.422424 2.707412 0.000000 6 H 2.081321 1.075683 2.427976 3.045892 2.183415 7 H 3.350914 2.152558 4.248796 3.727589 1.081315 8 H 2.703499 2.145057 3.769594 2.553484 1.081319 9 C 2.300854 2.783655 2.645132 2.458698 3.155561 10 C 2.783745 2.878876 3.508086 2.705477 2.578615 11 H 2.645142 3.508023 2.741360 2.549304 4.012198 12 H 2.458635 2.705326 2.549226 3.011709 3.337130 13 C 3.155639 2.578627 4.012265 3.337225 1.745008 14 H 3.321233 3.589334 4.094136 2.882716 3.114405 15 H 4.092212 3.477436 5.016442 4.109812 2.304185 16 H 3.542188 2.807403 4.217274 3.989704 2.287645 6 7 8 9 10 6 H 0.000000 7 H 2.448634 0.000000 8 H 3.056697 1.771084 0.000000 9 C 3.321087 4.092151 3.542088 0.000000 10 C 3.589263 3.477422 2.807394 1.328950 0.000000 11 H 4.094025 5.016389 4.217175 1.074196 2.104133 12 H 2.882489 4.109742 3.989590 1.070795 2.101231 13 C 3.114356 2.304176 2.287652 2.438046 1.472055 14 H 4.448679 4.038377 2.963958 2.081318 1.075683 15 H 4.038345 2.594434 2.545535 3.350924 2.152555 16 H 2.963889 2.545517 3.121692 2.703553 2.145067 11 12 13 14 15 11 H 0.000000 12 H 1.814433 0.000000 13 C 3.422426 2.707435 0.000000 14 H 2.427965 3.045890 2.183413 0.000000 15 H 4.248792 3.727627 1.081315 2.448607 0.000000 16 H 3.769643 2.553570 1.081319 3.056689 1.771083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5716463 3.9984306 2.4508219 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 231.5791934063 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.646982056 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= 4.61D-02 6.24D-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= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-12 3.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.032124428 0.000215945 -0.006662589 2 6 -0.000603116 0.002290139 0.001911467 3 1 0.002895712 0.000029810 -0.000682764 4 1 -0.000103812 -0.000041067 0.000639774 5 6 -0.028285540 -0.002491247 0.005689050 6 1 0.000658551 -0.000175527 -0.000154718 7 1 -0.001006661 0.000174285 -0.000092131 8 1 -0.000643631 -0.000011403 0.000470957 9 6 -0.032128518 0.000278694 0.006665269 10 6 0.000609359 0.002290644 -0.001915465 11 1 -0.002895312 0.000035574 0.000682891 12 1 0.000102742 -0.000041352 -0.000639408 13 6 0.028282597 -0.002540705 -0.005687681 14 1 -0.000657526 -0.000174236 0.000153919 15 1 0.001007536 0.000172410 0.000092283 16 1 0.000643191 -0.000011963 -0.000470853 ------------------------------------------------------------------- Cartesian Forces: Max 0.032128518 RMS 0.008981418 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 = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005514936 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88543 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141301 1.195485 -0.285348 2 6 0 1.411052 0.029356 0.283587 3 1 0 1.388228 2.129422 0.184417 4 1 0 0.773955 1.264742 -1.288575 5 6 0 0.819046 -1.227944 -0.229571 6 1 0 1.828005 0.005069 1.274886 7 1 0 1.272229 -2.117570 0.187389 8 1 0 0.835879 -1.287777 -1.309788 9 6 0 -1.139001 1.197611 0.285363 10 6 0 -1.411025 0.032001 -0.283557 11 1 0 -1.384190 2.132017 -0.184379 12 1 0 -0.771469 1.266167 1.288568 13 6 0 -0.821372 -1.226433 0.229531 14 1 0 -1.828111 0.008522 -1.274820 15 1 0 -1.276216 -2.115184 -0.187486 16 1 0 -0.838312 -1.286307 1.309744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325259 0.000000 3 H 1.074193 2.102530 0.000000 4 H 1.070609 2.098515 1.815133 0.000000 5 C 2.445398 1.481420 3.430344 2.708691 0.000000 6 H 2.079179 1.075692 2.428045 3.044525 2.191280 7 H 3.349173 2.153559 4.248577 3.723813 1.081972 8 H 2.703581 2.145811 3.770277 2.553358 1.082004 9 C 2.350637 2.804923 2.695431 2.478142 3.159497 10 C 2.805007 2.878502 3.529021 2.702563 2.561951 11 H 2.695438 3.528959 2.796840 2.574685 4.018162 12 H 2.478083 2.702422 2.574616 3.004996 3.324917 13 C 3.159569 2.561961 4.018225 3.325006 1.703452 14 H 3.347438 3.594613 4.119760 2.889468 3.103036 15 H 4.100548 3.470212 5.025361 4.103596 2.275761 16 H 3.552813 2.800644 4.229781 3.982276 2.262683 6 7 8 9 10 6 H 0.000000 7 H 2.448904 0.000000 8 H 3.055537 1.766493 0.000000 9 C 3.347303 4.100494 3.552719 0.000000 10 C 3.594549 3.470201 2.800632 1.325259 0.000000 11 H 4.119655 5.025312 4.229686 1.074193 2.102527 12 H 2.889259 4.103532 3.982167 1.070608 2.098518 13 C 3.102992 2.275756 2.262686 2.445402 1.481421 14 H 4.457375 4.033662 2.962846 2.079176 1.075692 15 H 4.033632 2.575870 2.530832 3.349183 2.153557 16 H 2.962788 2.530822 3.108837 2.703631 2.145821 11 12 13 14 15 11 H 0.000000 12 H 1.815130 0.000000 13 C 3.430346 2.708710 0.000000 14 H 2.428036 3.044523 2.191280 0.000000 15 H 4.248575 3.723848 1.081972 2.448880 0.000000 16 H 3.770322 2.553437 1.082004 3.055528 1.766492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5683354 3.9794947 2.4424231 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 231.4867310620 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000032 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=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) = -231.652554836 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= 4.60D-02 5.77D-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= 2.30D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-12 3.65D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.030162088 0.000297340 -0.006253594 2 6 -0.000560937 0.001134283 0.001782671 3 1 0.003348235 -0.000057089 -0.000802083 4 1 0.000252476 0.000091052 0.000518223 5 6 -0.023376986 -0.001357887 0.004827978 6 1 0.000690524 -0.000304447 -0.000185348 7 1 -0.001016556 0.000129402 -0.000058685 8 1 -0.000754724 0.000055560 0.000414837 9 6 -0.030165381 0.000355970 0.006255782 10 6 0.000565060 0.001134577 -0.001786096 11 1 -0.003348149 -0.000050513 0.000802242 12 1 -0.000253098 0.000091446 -0.000517909 13 6 0.023375770 -0.001398841 -0.004826825 14 1 -0.000689991 -0.000303102 0.000184687 15 1 0.001017118 0.000127541 0.000058871 16 1 0.000754553 0.000054708 -0.000414751 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165381 RMS 0.008010736 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 = 0.000006365 at pt 33 Maximum DWI gradient std dev = 0.005025447 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19955 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166693 1.195666 -0.290413 2 6 0 1.410679 0.030012 0.285011 3 1 0 1.424328 2.128447 0.175984 4 1 0 0.777507 1.266233 -1.285184 5 6 0 0.800958 -1.228687 -0.225832 6 1 0 1.835280 0.001471 1.272969 7 1 0 1.262447 -2.116669 0.186866 8 1 0 0.828344 -1.286854 -1.306439 9 6 0 -1.164396 1.197841 0.290429 10 6 0 -1.410649 0.032657 -0.284984 11 1 0 -1.420290 2.131113 -0.175944 12 1 0 -0.775026 1.267664 1.285180 13 6 0 -0.803284 -1.227207 0.225792 14 1 0 -1.835383 0.004938 -1.272909 15 1 0 -1.266430 -2.114301 -0.186961 16 1 0 -0.830778 -1.285393 1.306396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322646 0.000000 3 H 1.074236 2.101310 0.000000 4 H 1.070521 2.096345 1.815711 0.000000 5 C 2.452635 1.488974 3.438080 2.710609 0.000000 6 H 2.077805 1.075715 2.428227 3.043461 2.197616 7 H 3.347914 2.154029 4.248215 3.721038 1.082499 8 H 2.703645 2.146151 3.770552 2.553682 1.082518 9 C 2.402366 2.827520 2.753293 2.501645 3.164992 10 C 2.827599 2.878332 3.555549 2.703727 2.546702 11 H 2.753298 3.555488 2.866307 2.609357 4.027988 12 H 2.501589 2.703596 2.609295 3.002854 3.316421 13 C 3.165059 2.546712 4.028046 3.316504 1.666601 14 H 3.375736 3.600647 4.151421 2.901415 3.093298 15 H 4.109340 3.462333 5.037144 4.100218 2.249425 16 H 3.563053 2.792427 4.244719 3.976640 2.239084 6 7 8 9 10 6 H 0.000000 7 H 2.448321 0.000000 8 H 3.054022 1.762668 0.000000 9 C 3.375610 4.109291 3.562964 0.000000 10 C 3.600590 3.462325 2.792414 1.322646 0.000000 11 H 4.151320 5.037098 4.244629 1.074236 2.101309 12 H 2.901222 4.100159 3.976538 1.070520 2.096348 13 C 3.093259 2.249423 2.239085 2.452639 1.488974 14 H 4.467132 4.028487 2.960624 2.077803 1.075714 15 H 4.028460 2.556359 2.515150 3.347924 2.154028 16 H 2.960574 2.515146 3.095093 2.703691 2.146160 11 12 13 14 15 11 H 0.000000 12 H 1.815707 0.000000 13 C 3.438081 2.710624 0.000000 14 H 2.428219 3.043460 2.197616 0.000000 15 H 4.248215 3.721070 1.082499 2.448298 0.000000 16 H 3.770593 2.553754 1.082519 3.054014 1.762667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667017 3.9525289 2.4316585 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 231.3445297040 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.657529595 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= 4.59D-02 5.32D-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= 2.21D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.54D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 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 0.027675820 0.000144282 -0.005581868 2 6 -0.000239577 0.000333760 0.001518728 3 1 0.003577008 -0.000182871 -0.000855018 4 1 0.000559208 0.000206019 0.000395066 5 6 -0.017552606 -0.000342756 0.003576256 6 1 0.000683593 -0.000394583 -0.000204981 7 1 -0.000875817 0.000098829 -0.000061688 8 1 -0.000710330 0.000122071 0.000313049 9 6 -0.027678851 0.000197867 0.005583636 10 6 0.000242147 0.000334456 -0.001521614 11 1 -0.003577271 -0.000175899 0.000855184 12 1 -0.000559451 0.000207009 -0.000394794 13 6 0.017552990 -0.000373404 -0.003575311 14 1 -0.000683438 -0.000393248 0.000204433 15 1 0.000876171 0.000097242 0.000061897 16 1 0.000710405 0.000121227 -0.000312974 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678851 RMS 0.006882530 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 = 0.000004332 at pt 33 Maximum DWI gradient std dev = 0.004925375 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193229 1.195676 -0.295537 2 6 0 1.410729 0.030074 0.286355 3 1 0 1.467279 2.126135 0.166269 4 1 0 0.784931 1.269070 -1.282406 5 6 0 0.786090 -1.228636 -0.222890 6 1 0 1.843405 -0.003438 1.270676 7 1 0 1.253466 -2.115792 0.185991 8 1 0 0.820848 -1.285016 -1.303743 9 6 0 -1.190935 1.197902 0.295555 10 6 0 -1.410697 0.032720 -0.286331 11 1 0 -1.463245 2.128883 -0.166227 12 1 0 -0.782451 1.270514 1.282404 13 6 0 -0.788416 -1.227182 0.222851 14 1 0 -1.843507 0.000046 -1.270621 15 1 0 -1.257445 -2.113441 -0.186084 16 1 0 -0.823279 -1.283564 1.303701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320808 0.000000 3 H 1.074300 2.100260 0.000000 4 H 1.070516 2.094695 1.816266 0.000000 5 C 2.459335 1.494608 3.445279 2.713136 0.000000 6 H 2.076927 1.075741 2.428222 3.042675 2.202218 7 H 3.346838 2.153960 4.247358 3.719275 1.082899 8 H 2.703513 2.146121 3.770247 2.554427 1.082881 9 C 2.456346 2.851765 2.818587 2.529639 3.172617 10 C 2.851839 2.878962 3.587475 2.709522 2.533953 11 H 2.818590 3.587417 2.949327 2.653192 4.041739 12 H 2.529587 2.709400 2.653135 3.005817 3.312398 13 C 3.172678 2.533962 4.041793 3.312475 1.636385 14 H 3.406184 3.607649 4.188820 2.918775 3.085803 15 H 4.119228 3.454998 5.051958 4.100561 2.227167 16 H 3.573583 2.784139 4.262212 3.973692 2.218911 6 7 8 9 10 6 H 0.000000 7 H 2.446756 0.000000 8 H 3.052163 1.759732 0.000000 9 C 3.406068 4.119184 3.573501 0.000000 10 C 3.607598 3.454991 2.784125 1.320809 0.000000 11 H 4.188725 5.051915 4.262127 1.074300 2.100259 12 H 2.918597 4.100506 3.973595 1.070515 2.094697 13 C 3.085769 2.227166 2.218910 2.459338 1.494609 14 H 4.477893 4.023647 2.958254 2.076925 1.075741 15 H 4.023622 2.538331 2.500950 3.346848 2.153960 16 H 2.958212 2.500949 3.082518 2.703554 2.146129 11 12 13 14 15 11 H 0.000000 12 H 1.816263 0.000000 13 C 3.445280 2.713148 0.000000 14 H 2.428216 3.042674 2.202218 0.000000 15 H 4.247359 3.719304 1.082899 2.446735 0.000000 16 H 3.770284 2.554493 1.082881 3.052155 1.759731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673105 3.9154169 2.4178986 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 231.1257012874 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.661860533 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= 4.57D-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= 2.12D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.77D-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 0.024975110 -0.000105771 -0.004759150 2 6 0.000382496 -0.000133151 0.001180481 3 1 0.003564966 -0.000324133 -0.000841911 4 1 0.000794418 0.000285764 0.000281298 5 6 -0.011854786 0.000431968 0.002219783 6 1 0.000647446 -0.000437673 -0.000207476 7 1 -0.000642542 0.000082723 -0.000094573 8 1 -0.000566372 0.000181621 0.000194379 9 6 -0.024978125 -0.000057589 0.004760562 10 6 -0.000380942 -0.000131428 -0.001182857 11 1 -0.003565575 -0.000317221 0.000842064 12 1 -0.000794380 0.000287217 -0.000281064 13 6 0.011856412 0.000411517 -0.002219034 14 1 -0.000647549 -0.000436399 0.000207022 15 1 0.000642775 0.000081573 0.000094790 16 1 0.000566647 0.000180981 -0.000194314 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978125 RMS 0.005807689 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 = 0.000002419 at pt 33 Maximum DWI gradient std dev = 0.005021736 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82748 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220767 1.195396 -0.300551 2 6 0 1.411638 0.029700 0.287522 3 1 0 1.515572 2.122218 0.155884 4 1 0 0.796326 1.273116 -1.280321 5 6 0 0.774992 -1.227836 -0.220991 6 1 0 1.852213 -0.009398 1.268153 7 1 0 1.246374 -2.114846 0.184375 8 1 0 0.814350 -1.282141 -1.302034 9 6 0 -1.218477 1.197675 0.300570 10 6 0 -1.411605 0.032349 -0.287501 11 1 0 -1.511545 2.125060 -0.155840 12 1 0 -0.793845 1.274581 1.280321 13 6 0 -0.777315 -1.226401 0.220953 14 1 0 -1.852317 -0.005898 -1.268103 15 1 0 -1.250351 -2.112507 -0.184464 16 1 0 -0.816776 -1.280696 1.301993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319511 0.000000 3 H 1.074356 2.099229 0.000000 4 H 1.070579 2.093520 1.816858 0.000000 5 C 2.465177 1.498432 3.451573 2.716136 0.000000 6 H 2.076315 1.075766 2.427809 3.042114 2.205118 7 H 3.345670 2.153376 4.245702 3.718354 1.083193 8 H 2.703023 2.145779 3.769204 2.555413 1.083122 9 C 2.512223 2.877819 2.889764 2.562097 3.182617 10 C 2.877887 2.881208 3.623880 2.720322 2.524618 11 H 2.889766 3.623825 3.043126 2.704909 4.058868 12 H 2.562048 2.720209 2.704857 3.014221 3.313198 13 C 3.182672 2.524627 4.058918 3.313270 1.613993 14 H 3.438476 3.615887 4.230755 2.941315 3.080963 15 H 4.130632 3.449348 5.069424 4.105146 2.210427 16 H 3.584796 2.777070 4.281733 3.973965 2.203633 6 7 8 9 10 6 H 0.000000 7 H 2.444284 0.000000 8 H 3.050065 1.757684 0.000000 9 C 3.438369 4.130591 3.584720 0.000000 10 C 3.615841 3.449343 2.777056 1.319511 0.000000 11 H 4.230666 5.069385 4.281655 1.074356 2.099228 12 H 2.941152 4.105095 3.973875 1.070578 2.093521 13 C 3.080932 2.210427 2.203632 2.465179 1.498433 14 H 4.489560 4.019855 2.956529 2.076313 1.075765 15 H 4.019834 2.523822 2.490273 3.345680 2.153376 16 H 2.956492 2.490274 3.072708 2.703060 2.145786 11 12 13 14 15 11 H 0.000000 12 H 1.816856 0.000000 13 C 3.451573 2.716146 0.000000 14 H 2.427804 3.042113 2.205118 0.000000 15 H 4.245705 3.718381 1.083193 2.444266 0.000000 16 H 3.769238 2.555472 1.083122 3.050057 1.757684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704625 3.8674537 2.4008589 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 230.8107815545 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.665602539 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= 4.56D-02 4.53D-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 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.022285212 -0.000337944 -0.003898263 2 6 0.001200915 -0.000353382 0.000831703 3 1 0.003343870 -0.000444832 -0.000773311 4 1 0.000949310 0.000321921 0.000184180 5 6 -0.007274781 0.000929802 0.001063303 6 1 0.000595272 -0.000438592 -0.000191831 7 1 -0.000405862 0.000074831 -0.000140617 8 1 -0.000401911 0.000227154 0.000090261 9 6 -0.022288227 -0.000295097 0.003899380 10 6 -0.001199977 -0.000350228 -0.000833617 11 1 -0.003344758 -0.000438376 0.000773441 12 1 -0.000949101 0.000323684 -0.000183981 13 6 0.007277205 0.000917587 -0.001062726 14 1 -0.000595526 -0.000437411 0.000191459 15 1 0.000406031 0.000074120 0.000140826 16 1 0.000402329 0.000226763 -0.000090205 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288227 RMS 0.004929469 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.005244501 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14138 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248906 1.194792 -0.305264 2 6 0 1.413791 0.029033 0.288438 3 1 0 1.566730 2.116750 0.145585 4 1 0 0.811398 1.278011 -1.278946 5 6 0 0.767378 -1.226403 -0.220135 6 1 0 1.861473 -0.016043 1.265612 7 1 0 1.241471 -2.113808 0.181776 8 1 0 0.809181 -1.278241 -1.301370 9 6 0 -1.246619 1.197125 0.305285 10 6 0 -1.413757 0.031688 -0.288419 11 1 0 -1.562715 2.119690 -0.145539 12 1 0 -0.808913 1.279505 1.278949 13 6 0 -0.769698 -1.224981 0.220098 14 1 0 -1.861582 -0.012525 -1.265567 15 1 0 -1.245446 -2.111477 -0.181863 16 1 0 -0.811599 -1.276800 1.301330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318584 0.000000 3 H 1.074376 2.098179 0.000000 4 H 1.070698 2.092729 1.817498 0.000000 5 C 2.470081 1.500872 3.456789 2.719395 0.000000 6 H 2.075816 1.075789 2.426961 3.041712 2.206685 7 H 3.344263 2.152403 4.243197 3.717944 1.083413 8 H 2.702125 2.145229 3.767430 2.556352 1.083283 9 C 2.569128 2.905599 2.964144 2.598416 3.194643 10 C 2.905662 2.885793 3.663216 2.736016 2.518891 11 H 2.964146 3.663164 3.142959 2.762145 4.078141 12 H 2.598370 2.735910 2.762096 3.027910 3.318362 13 C 3.194694 2.518898 4.078188 3.318429 1.598878 14 H 3.472021 3.625565 4.275334 2.968246 3.078613 15 H 4.143481 3.445941 5.088562 4.113737 2.199155 16 H 3.596609 2.771915 4.302137 3.977311 2.193301 6 7 8 9 10 6 H 0.000000 7 H 2.441253 0.000000 8 H 3.047927 1.756351 0.000000 9 C 3.471923 4.143444 3.596539 0.000000 10 C 3.625524 3.445936 2.771902 1.318584 0.000000 11 H 4.275251 5.088526 4.302066 1.074376 2.098179 12 H 2.968095 4.113689 3.977227 1.070697 2.092731 13 C 3.078586 2.199155 2.193299 2.470083 1.500873 14 H 4.502002 4.017354 2.955722 2.075815 1.075788 15 H 4.017334 2.513364 2.483761 3.344273 2.152403 16 H 2.955690 2.483764 3.066101 2.702157 2.145236 11 12 13 14 15 11 H 0.000000 12 H 1.817496 0.000000 13 C 3.456789 2.719403 0.000000 14 H 2.426957 3.041712 2.206686 0.000000 15 H 4.243201 3.717968 1.083413 2.441237 0.000000 16 H 3.767459 2.556404 1.083284 3.047920 1.756351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761174 3.8101747 2.3808891 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 230.4024868987 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.668855301 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= 4.54D-02 4.20D-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= 2.01D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.019754623 -0.000503125 -0.003096810 2 6 0.002013379 -0.000440007 0.000524534 3 1 0.002992982 -0.000514273 -0.000667911 4 1 0.001027925 0.000319584 0.000109119 5 6 -0.004241393 0.001205920 0.000262633 6 1 0.000538892 -0.000413592 -0.000164195 7 1 -0.000234032 0.000068320 -0.000183057 8 1 -0.000276411 0.000255252 0.000018185 9 6 -0.019757563 -0.000465254 0.003097685 10 6 -0.002012838 -0.000435416 -0.000526051 11 1 -0.002994027 -0.000508516 0.000668016 12 1 -0.001027642 0.000321508 -0.000108952 13 6 0.004244248 0.001199146 -0.000262196 14 1 -0.000539221 -0.000412517 0.000163894 15 1 0.000234165 0.000067928 0.000183246 16 1 0.000276913 0.000255042 -0.000018139 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757563 RMS 0.004260919 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 = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005691674 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 = 3.45541 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277278 1.193891 -0.309547 2 6 0 1.417354 0.028162 0.289077 3 1 0 1.618442 2.110046 0.135990 4 1 0 0.829571 1.283329 -1.278209 5 6 0 0.762301 -1.224451 -0.220134 6 1 0 1.870997 -0.023095 1.263223 7 1 0 1.238234 -2.112728 0.178136 8 1 0 0.805009 -1.273422 -1.301584 9 6 0 -1.274996 1.196279 0.309569 10 6 0 -1.417320 0.030824 -0.289060 11 1 0 -1.614441 2.113085 -0.135941 12 1 0 -0.827082 1.284857 1.278213 13 6 0 -0.764616 -1.223037 0.220098 14 1 0 -1.871111 -0.019557 -1.263182 15 1 0 -1.242207 -2.110403 -0.178219 16 1 0 -0.807419 -1.271983 1.301545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.074354 2.097168 0.000000 4 H 1.070862 2.092204 1.818168 0.000000 5 C 2.474182 1.502475 3.461022 2.722684 0.000000 6 H 2.075370 1.075815 2.425846 3.041412 2.207445 7 H 3.342618 2.151233 4.240066 3.717681 1.083590 8 H 2.700890 2.144595 3.765122 2.556976 1.083400 9 C 2.626292 2.934905 3.039257 2.637768 3.207974 10 C 2.934962 2.893031 3.704009 2.756030 2.516191 11 H 3.039258 3.703961 3.244301 2.822492 4.098187 12 H 2.637724 2.755933 2.822446 3.046276 3.326832 13 C 3.208020 2.516198 4.098229 3.326894 1.589113 14 H 3.506313 3.636728 4.320865 2.998570 3.078080 15 H 4.157332 3.444574 5.108251 4.125489 2.191967 16 H 3.608617 2.768589 4.322203 3.983024 2.186729 6 7 8 9 10 6 H 0.000000 7 H 2.438108 0.000000 8 H 3.045961 1.755474 0.000000 9 C 3.506223 4.157298 3.608554 0.000000 10 C 3.636691 3.444569 2.768576 1.317914 0.000000 11 H 4.320787 5.108218 4.322140 1.074354 2.097167 12 H 2.998431 4.125443 3.982947 1.070862 2.092206 13 C 3.078056 2.191967 2.186727 2.474183 1.502475 14 H 4.515098 4.015818 2.955550 2.075369 1.075815 15 H 4.015800 2.505909 2.480641 3.342627 2.151233 16 H 2.955521 2.480644 3.062059 2.700919 2.144600 11 12 13 14 15 11 H 0.000000 12 H 1.818167 0.000000 13 C 3.461022 2.722690 0.000000 14 H 2.425842 3.041411 2.207445 0.000000 15 H 4.240070 3.717703 1.083590 2.438094 0.000000 16 H 3.765148 2.557022 1.083400 3.045954 1.755474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840578 3.7464341 2.3587647 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 229.9230720087 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000101 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=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) = -231.671706774 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= 4.53D-02 3.96D-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= 2.05D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-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 0.017447164 -0.000608514 -0.002407351 2 6 0.002641342 -0.000478385 0.000283455 3 1 0.002599906 -0.000529238 -0.000548082 4 1 0.001045619 0.000293352 0.000057179 5 6 -0.002513525 0.001352075 -0.000221828 6 1 0.000483465 -0.000380161 -0.000133750 7 1 -0.000139705 0.000060610 -0.000214541 8 1 -0.000204858 0.000268806 -0.000024354 9 6 -0.017449967 -0.000575140 0.002408032 10 6 -0.002641105 -0.000472698 -0.000284644 11 1 -0.002600989 -0.000524253 0.000548163 12 1 -0.001045325 0.000295316 -0.000057042 13 6 0.002516593 0.001348354 0.000222158 14 1 -0.000483829 -0.000379194 0.000133510 15 1 0.000139813 0.000060392 0.000214705 16 1 0.000205401 0.000268679 0.000024390 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449967 RMS 0.003737111 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 = 0.006128933 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76957 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305682 1.192729 -0.313344 2 6 0 1.422262 0.027111 0.289455 3 1 0 1.669277 2.102468 0.127454 4 1 0 0.850249 1.288749 -1.277983 5 6 0 0.758766 -1.222039 -0.220788 6 1 0 1.880641 -0.030450 1.261066 7 1 0 1.235878 -2.111666 0.173462 8 1 0 0.801258 -1.267769 -1.302481 9 6 0 -1.303405 1.195172 0.313368 10 6 0 -1.422229 0.029783 -0.289440 11 1 0 -1.665292 2.105604 -0.127404 12 1 0 -0.847754 1.290315 1.277990 13 6 0 -0.761076 -1.220630 0.220751 14 1 0 -1.880763 -0.026893 -1.261030 15 1 0 -1.239849 -2.109345 -0.173542 16 1 0 -0.803655 -1.266332 1.302442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 H 1.074304 2.096275 0.000000 4 H 1.071059 2.091840 1.818846 0.000000 5 C 2.477658 1.503646 3.464484 2.725818 0.000000 6 H 2.074973 1.075850 2.424683 3.041178 2.207800 7 H 3.340791 2.150014 4.236612 3.717287 1.083746 8 H 2.699423 2.143973 3.762534 2.557104 1.083493 9 C 2.683303 2.965502 3.113614 2.679436 3.221922 10 C 2.965554 2.902801 3.745294 2.779633 2.515653 11 H 3.113615 3.745250 3.344296 2.884272 4.118007 12 H 2.679395 2.779543 2.884228 3.068585 3.337539 13 C 3.221964 2.515660 4.118045 3.337597 1.582681 14 H 3.541048 3.649232 4.366331 3.031439 3.078570 15 H 4.171686 3.444654 5.127668 4.139485 2.187237 16 H 3.620367 2.766559 4.341060 3.990292 2.182510 6 7 8 9 10 6 H 0.000000 7 H 2.435173 0.000000 8 H 3.044306 1.754840 0.000000 9 C 3.540965 4.171655 3.620310 0.000000 10 C 3.649198 3.444650 2.766547 1.317431 0.000000 11 H 4.366259 5.127638 4.341004 1.074304 2.096274 12 H 3.031311 4.139442 3.990220 1.071058 2.091841 13 C 3.078547 2.187237 2.182509 2.477659 1.503646 14 H 4.528702 4.014660 2.955457 2.074972 1.075849 15 H 4.014643 2.499928 2.479691 3.340800 2.150015 16 H 2.955430 2.479694 3.059636 2.699448 2.143977 11 12 13 14 15 11 H 0.000000 12 H 1.818844 0.000000 13 C 3.464484 2.725823 0.000000 14 H 2.424680 3.041178 2.207800 0.000000 15 H 4.236617 3.717307 1.083746 2.435161 0.000000 16 H 3.762556 2.557145 1.083493 3.044299 1.754840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941135 3.6789690 2.3352952 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 229.3998211849 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.674217821 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= 4.51D-02 3.89D-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= 2.07D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.49D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.015370899 -0.000675294 -0.001838273 2 6 0.003010992 -0.000505104 0.000107663 3 1 0.002223257 -0.000508117 -0.000431995 4 1 0.001021790 0.000257675 0.000024355 5 6 -0.001605025 0.001431886 -0.000509450 6 1 0.000428610 -0.000348040 -0.000106423 7 1 -0.000098585 0.000052894 -0.000236679 8 1 -0.000173182 0.000273970 -0.000048441 9 6 -0.015373543 -0.000645939 0.001838797 10 6 -0.003011012 -0.000498803 -0.000108588 11 1 -0.002224300 -0.000503865 0.000432057 12 1 -0.001021517 0.000259600 -0.000024242 13 6 0.001608189 0.001429712 0.000509701 14 1 -0.000428991 -0.000347182 0.000106234 15 1 0.000098675 0.000052751 0.000236816 16 1 0.000173740 0.000273857 0.000048468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373543 RMS 0.003299817 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 = 0.006327830 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08381 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334027 1.191329 -0.316647 2 6 0 1.428306 0.025873 0.289603 3 1 0 1.718597 2.094279 0.120139 4 1 0 0.872952 1.294095 -1.278148 5 6 0 0.756077 -1.219185 -0.221986 6 1 0 1.890246 -0.038118 1.259169 7 1 0 1.233821 -2.110649 0.167722 8 1 0 0.797425 -1.261288 -1.303950 9 6 0 -1.331755 1.193825 0.316672 10 6 0 -1.428273 0.028558 -0.289590 11 1 0 -1.714629 2.097509 -0.120087 12 1 0 -0.870452 1.295705 1.278157 13 6 0 -0.758380 -1.217780 0.221950 14 1 0 -1.890377 -0.034542 -1.259136 15 1 0 -1.237790 -2.108330 -0.167799 16 1 0 -0.799810 -1.259854 1.303913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.074242 2.095541 0.000000 4 H 1.071277 2.091566 1.819509 0.000000 5 C 2.480638 1.504588 3.467354 2.728685 0.000000 6 H 2.074636 1.075891 2.423627 3.040996 2.207958 7 H 3.338819 2.148815 4.233047 3.716591 1.083891 8 H 2.697784 2.143410 3.759843 2.556629 1.083572 9 C 2.739980 2.997129 3.186548 2.722910 3.236018 10 C 2.997177 2.914706 3.786538 2.806149 2.516509 11 H 3.186550 3.786497 3.441621 2.946550 4.137056 12 H 2.722870 2.806065 2.946507 3.094214 3.349731 13 C 3.236056 2.516515 4.137090 3.349785 1.578183 14 H 3.576006 3.662772 4.411232 3.066207 3.079412 15 H 4.186186 3.445593 5.146364 4.155070 2.183809 16 H 3.631497 2.765216 4.358199 3.998479 2.179634 6 7 8 9 10 6 H 0.000000 7 H 2.432598 0.000000 8 H 3.043022 1.754330 0.000000 9 C 3.575930 4.186157 3.631446 0.000000 10 C 3.662741 3.445589 2.765205 1.317086 0.000000 11 H 4.411165 5.146337 4.358149 1.074242 2.095540 12 H 3.066089 4.155031 3.998413 1.071276 2.091567 13 C 3.079391 2.183809 2.179632 2.480639 1.504589 14 H 4.542574 4.013322 2.954859 2.074636 1.075891 15 H 4.013307 2.494282 2.480005 3.338828 2.148815 16 H 2.954834 2.480007 3.058122 2.697805 2.143414 11 12 13 14 15 11 H 0.000000 12 H 1.819508 0.000000 13 C 3.467354 2.728688 0.000000 14 H 2.423625 3.040996 2.207959 0.000000 15 H 4.233053 3.716609 1.083890 2.432588 0.000000 16 H 3.759861 2.556665 1.083573 3.043016 1.754330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062031 3.6098195 2.3111345 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 228.8555046889 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.676431843 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= 4.48D-02 3.84D-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= 2.07D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.013513982 -0.000716319 -0.001377357 2 6 0.003137254 -0.000525830 -0.000015338 3 1 0.001888473 -0.000470446 -0.000329150 4 1 0.000973552 0.000221561 0.000004741 5 6 -0.001129490 0.001469617 -0.000697405 6 1 0.000372624 -0.000319447 -0.000083627 7 1 -0.000083026 0.000046795 -0.000253808 8 1 -0.000163263 0.000275695 -0.000062999 9 6 -0.013516461 -0.000690540 0.001377757 10 6 -0.003137487 -0.000519371 0.000014623 11 1 -0.001889438 -0.000466842 0.000329195 12 1 -0.000973310 0.000223398 -0.000004649 13 6 0.001132671 0.001468193 0.000697599 14 1 -0.000373011 -0.000318701 0.000083479 15 1 0.000083105 0.000046677 0.000253919 16 1 0.000163825 0.000275560 0.000063020 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516461 RMS 0.002918440 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 = 0.006337756 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39808 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362265 1.189703 -0.319468 2 6 0 1.435219 0.024437 0.289550 3 1 0 1.766214 2.085636 0.114106 4 1 0 0.897354 1.299302 -1.278619 5 6 0 0.753825 -1.215902 -0.223706 6 1 0 1.899599 -0.046133 1.257545 7 1 0 1.231777 -2.109675 0.160808 8 1 0 0.793165 -1.253918 -1.305969 9 6 0 -1.359998 1.192253 0.319493 10 6 0 -1.435187 0.027136 -0.289539 11 1 0 -1.762264 2.088957 -0.114053 12 1 0 -0.894848 1.300958 1.278629 13 6 0 -0.756122 -1.214499 0.223671 14 1 0 -1.899739 -0.042538 -1.257515 15 1 0 -1.235744 -2.107359 -0.160883 16 1 0 -0.795534 -1.252489 1.305932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.074177 2.094965 0.000000 4 H 1.071506 2.091348 1.820142 0.000000 5 C 2.483204 1.505380 3.469755 2.731244 0.000000 6 H 2.074364 1.075938 2.422743 3.040858 2.207999 7 H 3.336703 2.147649 4.229473 3.715497 1.084029 8 H 2.695987 2.142920 3.757134 2.555492 1.083645 9 C 2.796246 3.029510 3.257839 2.767862 3.250004 10 C 3.029554 2.928239 3.827443 2.835037 2.518185 11 H 3.257842 3.827406 3.535848 3.008876 4.155096 12 H 2.767824 2.834960 3.008835 3.122741 3.362993 13 C 3.250038 2.518190 4.155126 3.363042 1.574830 14 H 3.610959 3.676934 4.455298 3.102372 3.080089 15 H 4.200645 3.446954 5.164163 4.171904 2.181062 16 H 3.641747 2.764025 4.373337 4.007170 2.177532 6 7 8 9 10 6 H 0.000000 7 H 2.430437 0.000000 8 H 3.042128 1.753892 0.000000 9 C 3.610889 4.200620 3.641702 0.000000 10 C 3.676906 3.446951 2.764016 1.316841 0.000000 11 H 4.455236 5.164139 4.373293 1.074177 2.094965 12 H 3.102263 4.171867 4.007110 1.071505 2.091348 13 C 3.080070 2.181062 2.177531 2.483205 1.505381 14 H 4.556370 4.011370 2.953222 2.074363 1.075937 15 H 4.011355 2.488403 2.481140 3.336711 2.147650 16 H 2.953198 2.481142 3.057122 2.696005 2.142924 11 12 13 14 15 11 H 0.000000 12 H 1.820141 0.000000 13 C 3.469755 2.731246 0.000000 14 H 2.422741 3.040858 2.208000 0.000000 15 H 4.229478 3.715512 1.084029 2.430428 0.000000 16 H 3.757150 2.555523 1.083645 3.042122 1.753891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202577 3.5403756 2.2867581 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 228.3061256517 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.678383654 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= 4.46D-02 3.80D-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= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-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 0.011860566 -0.000737074 -0.001007862 2 6 0.003074927 -0.000536683 -0.000100143 3 1 0.001600457 -0.000428001 -0.000242062 4 1 0.000913418 0.000188882 -0.000006704 5 6 -0.000867558 0.001470848 -0.000837304 6 1 0.000314906 -0.000293400 -0.000064626 7 1 -0.000076322 0.000042829 -0.000268720 8 1 -0.000163186 0.000276131 -0.000072464 9 6 -0.011862880 -0.000714469 0.001008165 10 6 -0.003075323 -0.000530417 0.000099595 11 1 -0.001601333 -0.000424953 0.000242093 12 1 -0.000913209 0.000190608 0.000006779 13 6 0.000870686 0.001469787 0.000837456 14 1 -0.000315289 -0.000292769 0.000064510 15 1 0.000076395 0.000042719 0.000268809 16 1 0.000163746 0.000275960 0.000072479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862880 RMS 0.002579275 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 = 0.006283296 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71237 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390372 1.187864 -0.321825 2 6 0 1.442733 0.022800 0.289320 3 1 0 1.812132 2.076626 0.109383 4 1 0 0.923257 1.304360 -1.279351 5 6 0 0.751785 -1.212209 -0.225975 6 1 0 1.908433 -0.054509 1.256220 7 1 0 1.229656 -2.108733 0.152566 8 1 0 0.788243 -1.245569 -1.308560 9 6 0 -1.388111 1.190467 0.321851 10 6 0 -1.442703 0.025514 -0.289310 11 1 0 -1.808201 2.080033 -0.109329 12 1 0 -0.920746 1.306065 1.279363 13 6 0 -0.754073 -1.210809 0.225940 14 1 0 -1.908584 -0.050897 -1.256194 15 1 0 -1.233623 -2.106420 -0.152639 16 1 0 -0.790595 -1.244145 1.308523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074113 2.094524 0.000000 4 H 1.071739 2.091167 1.820734 0.000000 5 C 2.485424 1.506050 3.471777 2.733519 0.000000 6 H 2.074151 1.075987 2.422033 3.040760 2.207942 7 H 3.334430 2.146517 4.225916 3.713956 1.084163 8 H 2.694030 2.142507 3.754449 2.553668 1.083712 9 C 2.852068 3.062382 3.327458 2.814114 3.263759 10 C 3.062421 2.942882 3.867811 2.865902 2.520267 11 H 3.327461 3.867777 3.626936 3.071072 4.172049 12 H 2.814079 2.865830 3.071033 3.153945 3.377145 13 C 3.263790 2.520271 4.172077 3.377190 1.572208 14 H 3.645639 3.691256 4.498320 3.139519 3.080188 15 H 4.215006 3.448447 5.181038 4.189873 2.178723 16 H 3.650934 2.762549 4.386302 4.016125 2.175923 6 7 8 9 10 6 H 0.000000 7 H 2.428709 0.000000 8 H 3.041636 1.753507 0.000000 9 C 3.645575 4.214984 3.650894 0.000000 10 C 3.691230 3.448444 2.762542 1.316667 0.000000 11 H 4.498263 5.181016 4.386264 1.074113 2.094524 12 H 3.139419 4.189838 4.016070 1.071738 2.091168 13 C 3.080170 2.178723 2.175922 2.485424 1.506051 14 H 4.569667 4.008472 2.950061 2.074151 1.075987 15 H 4.008458 2.482116 2.482973 3.334438 2.146518 16 H 2.950038 2.482975 3.056445 2.694046 2.142510 11 12 13 14 15 11 H 0.000000 12 H 1.820733 0.000000 13 C 3.471777 2.733520 0.000000 14 H 2.422032 3.040759 2.207943 0.000000 15 H 4.225922 3.713971 1.084163 2.428700 0.000000 16 H 3.754462 2.553695 1.083712 3.041630 1.753507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361688 3.4715773 2.2625016 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 227.7621537836 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.680103240 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= 4.44D-02 3.77D-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 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.010394013 -0.000741275 -0.000714257 2 6 0.002884351 -0.000534540 -0.000159272 3 1 0.001355505 -0.000386048 -0.000169844 4 1 0.000849391 0.000160479 -0.000013323 5 6 -0.000713324 0.001439109 -0.000948990 6 1 0.000256305 -0.000268587 -0.000048558 7 1 -0.000071608 0.000040869 -0.000281940 8 1 -0.000166740 0.000275428 -0.000078264 9 6 -0.010396164 -0.000721481 0.000714484 10 6 -0.002884858 -0.000528703 0.000158853 11 1 -0.001356292 -0.000383471 0.000169863 12 1 -0.000849212 0.000162087 0.000013384 13 6 0.000716336 0.001438222 0.000949110 14 1 -0.000256676 -0.000268072 0.000048467 15 1 0.000071679 0.000040763 0.000282009 16 1 0.000167293 0.000275221 0.000078275 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396164 RMS 0.002275894 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 = 0.006253497 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 = 5.02667 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418333 1.185821 -0.323742 2 6 0 1.450597 0.020968 0.288926 3 1 0 1.856412 2.067300 0.105990 4 1 0 0.950561 1.309279 -1.280335 5 6 0 0.749819 -1.208140 -0.228837 6 1 0 1.916454 -0.063232 1.255234 7 1 0 1.227465 -2.107809 0.142838 8 1 0 0.782493 -1.236156 -1.311757 9 6 0 -1.416077 1.188479 0.323769 10 6 0 -1.450569 0.023698 -0.288917 11 1 0 -1.852500 2.070792 -0.105935 12 1 0 -0.948045 1.311035 1.280350 13 6 0 -0.752099 -1.206742 0.228802 14 1 0 -1.916617 -0.059603 -1.255210 15 1 0 -1.231429 -2.105500 -0.142909 16 1 0 -0.784827 -1.234739 1.311721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094188 0.000000 4 H 1.071971 2.091019 1.821279 0.000000 5 C 2.487362 1.506610 3.473494 2.735570 0.000000 6 H 2.073987 1.076040 2.421473 3.040698 2.207785 7 H 3.331986 2.145419 4.222377 3.711952 1.084293 8 H 2.691921 2.142174 3.751816 2.551171 1.083775 9 C 2.907431 3.095499 3.395429 2.861594 3.277234 10 C 3.095535 2.958153 3.907477 2.898457 2.522447 11 H 3.395432 3.907447 3.714963 3.133093 4.187907 12 H 2.861561 2.898392 3.133055 3.187760 3.392142 13 C 3.277261 2.522451 4.187931 3.392184 1.570094 14 H 3.679756 3.705263 4.540080 3.177292 3.079360 15 H 4.229271 3.449871 5.197015 4.208983 2.176691 16 H 3.658930 2.760440 4.396975 4.025215 2.174664 6 7 8 9 10 6 H 0.000000 7 H 2.427432 0.000000 8 H 3.041555 1.753176 0.000000 9 C 3.679697 4.229251 3.658894 0.000000 10 C 3.705239 3.449869 2.760434 1.316544 0.000000 11 H 4.540028 5.196997 4.396942 1.074052 2.094188 12 H 3.177199 4.208951 4.025166 1.071971 2.091020 13 C 3.079343 2.176691 2.174664 2.487362 1.506611 14 H 4.582005 4.004364 2.944940 2.073987 1.076040 15 H 4.004351 2.475443 2.485528 3.331993 2.145419 16 H 2.944918 2.485529 3.056000 2.691935 2.142176 11 12 13 14 15 11 H 0.000000 12 H 1.821278 0.000000 13 C 3.473494 2.735571 0.000000 14 H 2.421472 3.040698 2.207786 0.000000 15 H 4.222382 3.711965 1.084293 2.427424 0.000000 16 H 3.751828 2.551194 1.083775 3.041550 1.753176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537907 3.4040787 2.2386072 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 227.2304769129 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.681617219 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= 4.42D-02 3.74D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.009097228 -0.000733111 -0.000483608 2 6 0.002617183 -0.000518956 -0.000201683 3 1 0.001147800 -0.000346583 -0.000110754 4 1 0.000785928 0.000135869 -0.000016919 5 6 -0.000617240 0.001380550 -0.001036784 6 1 0.000198652 -0.000244213 -0.000035118 7 1 -0.000067128 0.000040727 -0.000292625 8 1 -0.000170726 0.000272966 -0.000080468 9 6 -0.009099220 -0.000715802 0.000483778 10 6 -0.002617753 -0.000513687 0.000201363 11 1 -0.001148502 -0.000344403 0.000110765 12 1 -0.000785777 0.000137357 0.000016968 13 6 0.000620088 0.001379745 0.001036883 14 1 -0.000199003 -0.000243811 0.000035047 15 1 0.000067200 0.000040624 0.000292680 16 1 0.000171269 0.000272727 0.000080476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099220 RMS 0.002004642 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 = 0.006310875 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34097 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446131 1.183586 -0.325247 2 6 0 1.458591 0.018955 0.288373 3 1 0 1.899117 2.057694 0.103938 4 1 0 0.979222 1.314065 -1.281585 5 6 0 0.747840 -1.203730 -0.232329 6 1 0 1.923376 -0.072258 1.254622 7 1 0 1.225233 -2.106885 0.131500 8 1 0 0.775802 -1.225622 -1.315583 9 6 0 -1.443882 1.186297 0.325274 10 6 0 -1.458565 0.021701 -0.288365 11 1 0 -1.895225 2.061267 -0.103883 12 1 0 -0.976700 1.315876 1.281600 13 6 0 -0.750111 -1.202335 0.232295 14 1 0 -1.923552 -0.068616 -1.254600 15 1 0 -1.229196 -2.104580 -0.131569 16 1 0 -0.778116 -1.224215 1.315548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.073993 2.093928 0.000000 4 H 1.072199 2.090902 1.821775 0.000000 5 C 2.489081 1.507069 3.474968 2.737475 0.000000 6 H 2.073859 1.076096 2.421024 3.040668 2.207519 7 H 3.329357 2.144356 4.218839 3.709479 1.084419 8 H 2.689682 2.141926 3.749272 2.548048 1.083836 9 C 2.962323 3.128641 3.461786 2.910284 3.290409 10 C 3.128673 2.973623 3.946289 2.932490 2.524489 11 H 3.461789 3.946262 3.800030 3.194955 4.202677 12 H 2.910252 2.932430 3.194918 3.224213 3.407996 13 C 3.290433 2.524491 4.202698 3.408034 1.568353 14 H 3.713014 3.718511 4.580351 3.215375 3.077314 15 H 4.243456 3.451079 5.212133 4.229276 2.174937 16 H 3.665650 2.757429 4.405281 4.034377 2.173679 6 7 8 9 10 6 H 0.000000 7 H 2.426626 0.000000 8 H 3.041895 1.752902 0.000000 9 C 3.712960 4.243438 3.665619 0.000000 10 C 3.718489 3.451078 2.757425 1.316454 0.000000 11 H 4.580303 5.212116 4.405252 1.073993 2.093928 12 H 3.215289 4.229247 4.034332 1.072199 2.090903 13 C 3.077297 2.174937 2.173679 2.489081 1.507070 14 H 4.592937 3.998833 2.937499 2.073859 1.076096 15 H 3.998821 2.468487 2.488870 3.329364 2.144357 16 H 2.937477 2.488871 3.055735 2.689694 2.141928 11 12 13 14 15 11 H 0.000000 12 H 1.821774 0.000000 13 C 3.474968 2.737476 0.000000 14 H 2.421023 3.040668 2.207519 0.000000 15 H 4.218844 3.709491 1.084419 2.426619 0.000000 16 H 3.749282 2.548068 1.083836 3.041890 1.752901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729677 3.3383445 2.2152553 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 226.7158543072 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.682949496 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= 4.40D-02 3.71D-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 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.50D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-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 0.007953210 -0.000716885 -0.000305628 2 6 0.002313605 -0.000491090 -0.000232713 3 1 0.000971830 -0.000310357 -0.000063321 4 1 0.000725046 0.000114181 -0.000018229 5 6 -0.000554052 0.001302689 -0.001099013 6 1 0.000144175 -0.000219945 -0.000024476 7 1 -0.000062967 0.000042277 -0.000299504 8 1 -0.000173255 0.000268060 -0.000078774 9 6 -0.007955053 -0.000701768 0.000305754 10 6 -0.002314196 -0.000486449 0.000232466 11 1 -0.000972454 -0.000308513 0.000063326 12 1 -0.000724920 0.000115553 0.000018269 13 6 0.000556704 0.001301920 0.001099097 14 1 -0.000144499 -0.000219649 0.000024420 15 1 0.000063044 0.000042178 0.000299547 16 1 0.000173783 0.000267797 0.000078780 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955053 RMS 0.001762829 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 = 0.006523632 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 = 5.65527 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473751 1.181163 -0.326373 2 6 0 1.466529 0.016784 0.287662 3 1 0 1.940311 2.047835 0.103213 4 1 0 1.009206 1.318710 -1.283119 5 6 0 0.745785 -1.199017 -0.236468 6 1 0 1.928959 -0.081520 1.254411 7 1 0 1.222987 -2.105938 0.118499 8 1 0 0.768112 -1.213953 -1.320029 9 6 0 -1.471508 1.183926 0.326400 10 6 0 -1.466507 0.019545 -0.287654 11 1 0 -1.936440 2.051486 -0.103157 12 1 0 -1.006679 1.320578 1.283137 13 6 0 -0.748046 -1.197625 0.236434 14 1 0 -1.929149 -0.077866 -1.254392 15 1 0 -1.226949 -2.103636 -0.118566 16 1 0 -0.770403 -1.212558 1.319994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073937 2.093719 0.000000 4 H 1.072420 2.090815 1.822223 0.000000 5 C 2.490638 1.507434 3.476252 2.739310 0.000000 6 H 2.073755 1.076155 2.420648 3.040666 2.207130 7 H 3.326534 2.143333 4.215283 3.706541 1.084541 8 H 2.687352 2.141767 3.746855 2.544380 1.083894 9 C 3.016731 3.161611 3.526565 2.960179 3.303275 10 C 3.161640 2.988929 3.984111 2.967816 2.526212 11 H 3.526568 3.984087 3.882242 3.256700 4.216381 12 H 2.960150 2.967761 3.256666 3.263351 3.424717 13 C 3.303296 2.526214 4.216399 3.424751 1.566898 14 H 3.745144 3.730619 4.618919 3.253487 3.073828 15 H 4.257566 3.451960 5.226417 4.250768 2.173457 16 H 3.671056 2.753335 4.411200 4.043578 2.172920 6 7 8 9 10 6 H 0.000000 7 H 2.426305 0.000000 8 H 3.042648 1.752687 0.000000 9 C 3.745094 4.257550 3.671029 0.000000 10 C 3.730598 3.451958 2.753332 1.316385 0.000000 11 H 4.618875 5.226402 4.411175 1.073938 2.093719 12 H 3.253409 4.250741 4.043538 1.072420 2.090816 13 C 3.073813 2.173457 2.172920 2.490638 1.507434 14 H 4.602076 3.991725 2.927494 2.073755 1.076154 15 H 3.991713 2.461380 2.493054 3.326540 2.143333 16 H 2.927474 2.493055 3.055610 2.687362 2.141769 11 12 13 14 15 11 H 0.000000 12 H 1.822222 0.000000 13 C 3.476251 2.739311 0.000000 14 H 2.420647 3.040666 2.207130 0.000000 15 H 4.215288 3.706552 1.084541 2.426299 0.000000 16 H 3.746864 2.544398 1.083894 3.042644 1.752687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935605 3.2746929 2.1925785 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 226.2216409919 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.684121509 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= 4.38D-02 3.69D-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= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.49D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-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 0.006945609 -0.000696182 -0.000172246 2 6 0.002003456 -0.000452622 -0.000254913 3 1 0.000822878 -0.000277687 -0.000026533 4 1 0.000667270 0.000094586 -0.000017448 5 6 -0.000509009 0.001212551 -0.001132413 6 1 0.000095017 -0.000195725 -0.000016953 7 1 -0.000059571 0.000045350 -0.000301362 8 1 -0.000173064 0.000260184 -0.000073014 9 6 -0.006947313 -0.000682996 0.000172339 10 6 -0.002004034 -0.000448615 0.000254719 11 1 -0.000823432 -0.000276126 0.000026533 12 1 -0.000667168 0.000095846 0.000017480 13 6 0.000511447 0.001211800 0.001132488 14 1 -0.000095311 -0.000195524 0.000016909 15 1 0.000059655 0.000045253 0.000301395 16 1 0.000173572 0.000259907 0.000073018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947313 RMS 0.001547986 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 = 0.006986580 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 = 5.96956 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501176 1.178551 -0.327163 2 6 0 1.474269 0.014483 0.286794 3 1 0 1.980071 2.037740 0.103751 4 1 0 1.040467 1.323181 -1.284956 5 6 0 0.743614 -1.194036 -0.241235 6 1 0 1.933042 -0.090927 1.254605 7 1 0 1.220739 -2.104934 0.103873 8 1 0 0.759430 -1.201187 -1.325045 9 6 0 -1.498940 1.181366 0.327191 10 6 0 -1.474249 0.017260 -0.286787 11 1 0 -1.976220 2.041466 -0.103696 12 1 0 -1.037934 1.325108 1.284975 13 6 0 -0.745866 -1.192647 0.241201 14 1 0 -1.933246 -0.087264 -1.254588 15 1 0 -1.224699 -2.102636 -0.103939 16 1 0 -0.761696 -1.199806 1.325010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073886 2.093540 0.000000 4 H 1.072631 2.090759 1.822624 0.000000 5 C 2.492079 1.507710 3.477387 2.741142 0.000000 6 H 2.073662 1.076217 2.420310 3.040685 2.206609 7 H 3.323509 2.142350 4.211690 3.703149 1.084657 8 H 2.684978 2.141698 3.744605 2.540280 1.083949 9 C 3.070649 3.194247 3.589822 3.011265 3.315825 10 C 3.194274 3.003791 4.020844 3.004258 2.527496 11 H 3.589825 4.020823 3.961728 3.318390 4.229053 12 H 3.011238 3.004208 3.318357 3.305193 3.442284 13 C 3.315844 2.527497 4.229069 3.442315 1.565662 14 H 3.775932 3.741306 4.655618 3.291390 3.068780 15 H 4.271583 3.452433 5.239886 4.273406 2.172248 16 H 3.675167 2.748077 4.414800 4.052799 2.172352 6 7 8 9 10 6 H 0.000000 7 H 2.426476 0.000000 8 H 3.043786 1.752532 0.000000 9 C 3.775887 4.271568 3.675143 0.000000 10 C 3.741287 3.452432 2.748075 1.316329 0.000000 11 H 4.655578 5.239873 4.414779 1.073886 2.093540 12 H 3.291318 4.273382 4.052763 1.072631 2.090759 13 C 3.068766 2.172248 2.172352 2.492079 1.507710 14 H 4.609148 3.982968 2.914840 2.073662 1.076217 15 H 3.982957 2.454254 2.498095 3.323515 2.142351 16 H 2.914821 2.498096 3.055588 2.684987 2.141699 11 12 13 14 15 11 H 0.000000 12 H 1.822624 0.000000 13 C 3.477386 2.741142 0.000000 14 H 2.420309 3.040685 2.206610 0.000000 15 H 4.211694 3.703159 1.084657 2.426470 0.000000 16 H 3.744612 2.540295 1.083949 3.043782 1.752532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154633 3.2133065 2.1706622 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 225.7499696743 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000014 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) = -231.685152230 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= 4.36D-02 3.68D-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= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.006058936 -0.000673470 -0.000076990 2 6 0.001707831 -0.000405289 -0.000269173 3 1 0.000696924 -0.000248656 0.000000380 4 1 0.000612332 0.000076463 -0.000014672 5 6 -0.000472530 0.001115788 -0.001134188 6 1 0.000052905 -0.000171632 -0.000012718 7 1 -0.000057211 0.000049611 -0.000297245 8 1 -0.000169312 0.000248995 -0.000063410 9 6 -0.006060517 -0.000661982 0.000077059 10 6 -0.001708369 -0.000401880 0.000269019 11 1 -0.000697416 -0.000247335 -0.000000384 12 1 -0.000612253 0.000077617 0.000014698 13 6 0.000474748 0.001115053 0.001134255 14 1 -0.000053165 -0.000171513 0.000012684 15 1 0.000057303 0.000049515 0.000297272 16 1 0.000169794 0.000248713 0.000063413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060517 RMS 0.001357537 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 = 0.007810931 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28386 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528401 1.175744 -0.327678 2 6 0 1.481714 0.012092 0.285774 3 1 0 2.018502 2.027420 0.105429 4 1 0 1.072927 1.327422 -1.287107 5 6 0 0.741311 -1.188819 -0.246569 6 1 0 1.935568 -0.100368 1.255183 7 1 0 1.218481 -2.103833 0.087767 8 1 0 0.749836 -1.187418 -1.330535 9 6 0 -1.526171 1.178611 0.327706 10 6 0 -1.481698 0.014883 -0.285768 11 1 0 -2.014671 2.031219 -0.105374 12 1 0 -1.070390 1.329410 1.287128 13 6 0 -0.743552 -1.187434 0.246536 14 1 0 -1.935787 -0.096700 -1.255168 15 1 0 -1.222439 -2.101539 -0.087832 16 1 0 -0.752075 -1.186053 1.330502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.073840 2.093374 0.000000 4 H 1.072831 2.090730 1.822982 0.000000 5 C 2.493441 1.507904 3.478407 2.743020 0.000000 6 H 2.073571 1.076283 2.419978 3.040719 2.205955 7 H 3.320281 2.141409 4.208039 3.699321 1.084768 8 H 2.682614 2.141710 3.742551 2.535881 1.084000 9 C 3.124091 3.226437 3.651656 3.063507 3.328061 10 C 3.226461 3.018025 4.056444 3.041636 2.528281 11 H 3.651659 4.056424 4.038680 3.380101 4.240757 12 H 3.063482 3.041590 3.380071 3.349701 3.460631 13 C 3.328078 2.528282 4.240771 3.460659 1.564599 14 H 3.805253 3.750420 4.690363 3.328890 3.062164 15 H 4.285467 3.452456 5.252556 4.297062 2.171305 16 H 3.678072 2.741682 4.416255 4.062027 2.171949 6 7 8 9 10 6 H 0.000000 7 H 2.427127 0.000000 8 H 3.045254 1.752434 0.000000 9 C 3.805212 4.285454 3.678051 0.000000 10 C 3.750403 3.452456 2.741680 1.316279 0.000000 11 H 4.690327 5.252545 4.416236 1.073840 2.093374 12 H 3.328824 4.297040 4.061995 1.072831 2.090731 13 C 3.062150 2.171305 2.171949 2.493441 1.507904 14 H 4.614029 3.972589 2.899641 2.073571 1.076283 15 H 3.972578 2.447228 2.503956 3.320287 2.141410 16 H 2.899622 2.503956 3.055627 2.682622 2.141711 11 12 13 14 15 11 H 0.000000 12 H 1.822982 0.000000 13 C 3.478407 2.743020 0.000000 14 H 2.419978 3.040719 2.205956 0.000000 15 H 4.208043 3.699330 1.084768 2.427121 0.000000 16 H 3.742557 2.535895 1.084000 3.045251 1.752434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386140 3.1542309 2.1495374 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 225.3016587449 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.686058081 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 3.67D-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 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 9.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.25D-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 0.005278509 -0.000650117 -0.000014392 2 6 0.001440267 -0.000350790 -0.000275683 3 1 0.000590470 -0.000223129 0.000018216 4 1 0.000559637 0.000059429 -0.000010189 5 6 -0.000438168 0.001016542 -0.001103127 6 1 0.000018938 -0.000147806 -0.000011583 7 1 -0.000055831 0.000054510 -0.000286577 8 1 -0.000161554 0.000234356 -0.000050699 9 6 -0.005279981 -0.000640124 0.000014442 10 6 -0.001440742 -0.000347919 0.000275559 11 1 -0.000590908 -0.000222009 -0.000018221 12 1 -0.000559582 0.000060482 0.000010208 13 6 0.000440169 0.001015832 0.001103189 14 1 -0.000019162 -0.000147753 0.000011557 15 1 0.000055932 0.000054414 0.000286599 16 1 0.000162005 0.000234081 0.000050702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279981 RMS 0.001188700 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009080633 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 = 6.59817 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555435 1.172727 -0.327991 2 6 0 1.488821 0.009656 0.284614 3 1 0 2.055749 2.016878 0.108054 4 1 0 1.106484 1.331354 -1.289577 5 6 0 0.738876 -1.183394 -0.252369 6 1 0 1.936591 -0.109717 1.256101 7 1 0 1.216186 -2.102587 0.070440 8 1 0 0.739488 -1.172798 -1.336365 9 6 0 -1.553212 1.175645 0.328020 10 6 0 -1.488809 0.012461 -0.284609 11 1 0 -2.051939 2.020748 -0.107999 12 1 0 -1.103942 1.333406 1.289599 13 6 0 -0.741107 -1.182013 0.252336 14 1 0 -1.936824 -0.106046 -1.256088 15 1 0 -1.220142 -2.100297 -0.070504 16 1 0 -0.741699 -1.171451 1.336331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093209 0.000000 4 H 1.073017 2.090729 1.823299 0.000000 5 C 2.494753 1.508024 3.479339 2.744976 0.000000 6 H 2.073473 1.076352 2.419631 3.040762 2.205173 7 H 3.316853 2.140507 4.204316 3.695082 1.084872 8 H 2.680311 2.141791 3.740711 2.531334 1.084047 9 C 3.177112 3.258125 3.712231 3.116864 3.339997 10 C 3.258146 3.031551 4.090937 3.079770 2.528574 11 H 3.712235 4.090919 4.113369 3.441951 4.251590 12 H 3.116842 3.079729 3.441923 3.396783 3.479644 13 C 3.340012 2.528575 4.251602 3.479669 1.563674 14 H 3.833079 3.757951 4.723170 3.365852 3.054096 15 H 4.299164 3.452027 5.264454 4.321523 2.170607 16 H 3.679941 2.734290 4.415861 4.071266 2.171685 6 7 8 9 10 6 H 0.000000 7 H 2.428231 0.000000 8 H 3.046977 1.752383 0.000000 9 C 3.833042 4.299153 3.679923 0.000000 10 C 3.757935 3.452026 2.734289 1.316228 0.000000 11 H 4.723137 5.264445 4.415845 1.073798 2.093209 12 H 3.365793 4.321503 4.071237 1.073017 2.090729 13 C 3.054083 2.170607 2.171685 2.494753 1.508024 14 H 4.616757 3.960723 2.882195 2.073473 1.076352 15 H 3.960713 2.440403 2.510540 3.316858 2.140507 16 H 2.882179 2.510540 3.055687 2.680318 2.141791 11 12 13 14 15 11 H 0.000000 12 H 1.823299 0.000000 13 C 3.479339 2.744976 0.000000 14 H 2.419631 3.040762 2.205173 0.000000 15 H 4.204320 3.695091 1.084872 2.428226 0.000000 16 H 3.740716 2.531346 1.084047 3.046974 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7629995 3.0973744 2.1291769 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 224.8760901747 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000001 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) = -231.686852912 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 3.66D-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= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 8.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-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 0.004590407 -0.000626729 0.000020483 2 6 0.001207695 -0.000290739 -0.000274524 3 1 0.000500342 -0.000200716 0.000028008 4 1 0.000508655 0.000043272 -0.000004596 5 6 -0.000401711 0.000917665 -0.001040351 6 1 -0.000006581 -0.000124399 -0.000012921 7 1 -0.000055069 0.000059288 -0.000269271 8 1 -0.000149781 0.000216375 -0.000036090 9 6 -0.004591783 -0.000618050 -0.000020446 10 6 -0.001208089 -0.000288334 0.000274423 11 1 -0.000500733 -0.000199767 -0.000028014 12 1 -0.000508623 0.000044227 0.000004609 13 6 0.000403503 0.000916993 0.001040408 14 1 0.000006394 -0.000124395 0.000012901 15 1 0.000055180 0.000059192 0.000269290 16 1 0.000150195 0.000216116 0.000036092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591783 RMS 0.001038578 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 = 0.010819267 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91248 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582312 1.169479 -0.328200 2 6 0 1.495594 0.007229 0.283336 3 1 0 2.092001 2.006112 0.111372 4 1 0 1.141023 1.334873 -1.292379 5 6 0 0.736334 -1.177784 -0.258494 6 1 0 1.936252 -0.118826 1.257305 7 1 0 1.213821 -2.101147 0.052248 8 1 0 0.728613 -1.157528 -1.342366 9 6 0 -1.580096 1.172448 0.328229 10 6 0 -1.495585 0.010049 -0.283332 11 1 0 -2.088212 2.010051 -0.111317 12 1 0 -1.138477 1.336989 1.292403 13 6 0 -0.738554 -1.176407 0.258461 14 1 0 -1.936500 -0.115155 -1.257295 15 1 0 -1.217775 -2.098862 -0.052311 16 1 0 -0.730795 -1.156201 1.342333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093037 0.000000 4 H 1.073188 2.090750 1.823579 0.000000 5 C 2.496033 1.508083 3.480206 2.747023 0.000000 6 H 2.073362 1.076422 2.419253 3.040809 2.204278 7 H 3.313234 2.139638 4.200509 3.690468 1.084968 8 H 2.678114 2.141921 3.739091 2.526785 1.084088 9 C 3.229819 3.289318 3.771779 3.171315 3.351668 10 C 3.289338 3.044384 4.124420 3.118499 2.528443 11 H 3.771783 4.124404 4.186143 3.504102 4.261691 12 H 3.171294 3.118462 3.504076 3.446334 3.499183 13 C 3.351681 2.528444 4.261702 3.499205 1.562862 14 H 3.859474 3.764012 4.754140 3.402199 3.044803 15 H 4.312615 3.451181 5.275625 4.346519 2.170124 16 H 3.681023 2.726142 4.414031 4.080546 2.171538 6 7 8 9 10 6 H 0.000000 7 H 2.429746 0.000000 8 H 3.048866 1.752367 0.000000 9 C 3.859440 4.312605 3.681007 0.000000 10 C 3.763998 3.451181 2.726141 1.316176 0.000000 11 H 4.754110 5.275617 4.414017 1.073761 2.093037 12 H 3.402145 4.346502 4.080520 1.073188 2.090750 13 C 3.044791 2.170124 2.171538 2.496033 1.508083 14 H 4.617514 3.947606 2.862972 2.073362 1.076422 15 H 3.947597 2.433845 2.517693 3.313239 2.139638 16 H 2.862956 2.517693 3.055729 2.678120 2.141922 11 12 13 14 15 11 H 0.000000 12 H 1.823578 0.000000 13 C 3.480206 2.747023 0.000000 14 H 2.419252 3.040809 2.204279 0.000000 15 H 4.200513 3.690476 1.084968 2.429741 0.000000 16 H 3.739095 2.526795 1.084088 3.048863 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886528 3.0425246 2.1094976 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 224.4712456166 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000017 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) = -231.687548171 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= 4.29D-02 3.65D-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 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-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 0.003981554 -0.000603456 0.000032343 2 6 0.001011320 -0.000226730 -0.000265931 3 1 0.000423789 -0.000180850 0.000031042 4 1 0.000458980 0.000027909 0.000001328 5 6 -0.000361013 0.000820958 -0.000949451 6 1 -0.000024071 -0.000101551 -0.000015820 7 1 -0.000054333 0.000063130 -0.000245828 8 1 -0.000134410 0.000195483 -0.000021095 9 6 -0.003982846 -0.000595939 -0.000032318 10 6 -0.001011620 -0.000224716 0.000265849 11 1 -0.000424139 -0.000180046 -0.000031048 12 1 -0.000458971 0.000028768 -0.000001319 13 6 0.000362606 0.000820342 0.000949502 14 1 0.000023921 -0.000101582 0.000015806 15 1 0.000054451 0.000063034 0.000245843 16 1 0.000134783 0.000195247 0.000021096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982846 RMS 0.000904369 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 = 0.012980540 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22681 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609089 1.165972 -0.328419 2 6 0 1.502071 0.004875 0.281972 3 1 0 2.127473 1.995117 0.115073 4 1 0 1.176440 1.337843 -1.295549 5 6 0 0.733727 -1.172010 -0.264773 6 1 0 1.934751 -0.127529 1.258750 7 1 0 1.211354 -2.099466 0.033627 8 1 0 0.717493 -1.141849 -1.348355 9 6 0 -1.606881 1.168991 0.328448 10 6 0 -1.502066 0.007707 -0.281968 11 1 0 -2.123706 1.999123 -0.115019 12 1 0 -1.173892 1.340026 1.295574 13 6 0 -0.735936 -1.170638 0.264740 14 1 0 -1.935012 -0.123860 -1.258741 15 1 0 -1.215305 -2.097185 -0.033688 16 1 0 -0.719645 -1.140541 1.348324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092856 0.000000 4 H 1.073343 2.090792 1.823822 0.000000 5 C 2.497292 1.508092 3.481021 2.749156 0.000000 6 H 2.073235 1.076493 2.418836 3.040854 2.203298 7 H 3.309434 2.138796 4.196609 3.685515 1.085056 8 H 2.676051 2.142080 3.737676 2.522359 1.084123 9 C 3.282369 3.320077 3.830589 3.226880 3.363130 10 C 3.320094 3.056612 4.157042 3.157690 2.528003 11 H 3.830592 4.157028 4.257403 3.566778 4.271233 12 H 3.226861 3.157657 3.566755 3.498283 3.519094 13 C 3.363141 2.528003 4.271243 3.519113 1.562144 14 H 3.884561 3.768808 4.783432 3.437887 3.034594 15 H 4.325767 3.449990 5.286136 4.371745 2.169810 16 H 3.681640 2.717555 4.411275 4.089938 2.171488 6 7 8 9 10 6 H 0.000000 7 H 2.431618 0.000000 8 H 3.050829 1.752371 0.000000 9 C 3.884531 4.325758 3.681626 0.000000 10 C 3.768795 3.449990 2.717555 1.316121 0.000000 11 H 4.783405 5.286129 4.411263 1.073727 2.092856 12 H 3.437839 4.371730 4.089915 1.073343 2.090792 13 C 3.034583 2.169810 2.171488 2.497292 1.508093 14 H 4.616583 3.933555 2.842555 2.073235 1.076493 15 H 3.933547 2.427593 2.525218 3.309439 2.138796 16 H 2.842540 2.525218 3.055723 2.676056 2.142081 11 12 13 14 15 11 H 0.000000 12 H 1.823822 0.000000 13 C 3.481021 2.749156 0.000000 14 H 2.418835 3.040854 2.203299 0.000000 15 H 4.196612 3.685523 1.085056 2.431614 0.000000 16 H 3.737680 2.522368 1.084123 3.050827 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): 4.8156474 2.9893829 2.0903747 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 224.0839897140 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 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=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) = -231.688153295 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= 4.27D-02 3.64D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-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 0.003440065 -0.000580348 0.000025862 2 6 0.000848051 -0.000160249 -0.000250518 3 1 0.000358314 -0.000162859 0.000028843 4 1 0.000410599 0.000013287 0.000006771 5 6 -0.000315585 0.000727523 -0.000836443 6 1 -0.000034705 -0.000079381 -0.000019261 7 1 -0.000052977 0.000065271 -0.000217340 8 1 -0.000116278 0.000172393 -0.000007256 9 6 -0.003441282 -0.000573862 -0.000025845 10 6 -0.000848248 -0.000158559 0.000250452 11 1 -0.000358628 -0.000162179 -0.000028849 12 1 -0.000410611 0.000014054 -0.000006767 13 6 0.000316990 0.000726977 0.000836489 14 1 0.000034590 -0.000079432 0.000019252 15 1 0.000053099 0.000065176 0.000217352 16 1 0.000116606 0.000172188 0.000007257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441282 RMS 0.000783638 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 = 0.015489273 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54114 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635841 1.162168 -0.328788 2 6 0 1.508307 0.002666 0.280567 3 1 0 2.162380 1.983895 0.118812 4 1 0 1.212668 1.340092 -1.299165 5 6 0 0.731113 -1.166091 -0.271020 6 1 0 1.932281 -0.135623 1.260418 7 1 0 1.208763 -2.097503 0.015064 8 1 0 0.706451 -1.126024 -1.354150 9 6 0 -1.633641 1.165238 0.328817 10 6 0 -1.508305 0.005510 -0.280563 11 1 0 -2.158634 1.987968 -0.118758 12 1 0 -1.210119 1.342343 1.299192 13 6 0 -0.733311 -1.164723 0.270987 14 1 0 -1.932554 -0.131958 -1.260411 15 1 0 -1.212710 -2.095226 -0.015125 16 1 0 -0.708572 -1.124736 1.354119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092665 0.000000 4 H 1.073482 2.090852 1.824033 0.000000 5 C 2.498531 1.508068 3.481797 2.751351 0.000000 6 H 2.073093 1.076563 2.418382 3.040896 2.202264 7 H 3.305463 2.137972 4.192608 3.680254 1.085136 8 H 2.674128 2.142245 3.736435 2.518136 1.084152 9 C 3.334961 3.350483 3.888969 3.283653 3.374457 10 C 3.350499 3.068359 4.188967 3.197242 2.527397 11 H 3.888972 4.188955 4.327543 3.630260 4.280410 12 H 3.283636 3.197213 3.630240 3.552656 3.539235 13 C 3.374468 2.527397 4.280419 3.539253 1.561509 14 H 3.908469 3.772567 4.811194 3.472874 3.023814 15 H 4.338577 3.448553 5.296075 4.396889 2.169614 16 H 3.682171 2.708893 4.408168 4.099568 2.171516 6 7 8 9 10 6 H 0.000000 7 H 2.433794 0.000000 8 H 3.052789 1.752380 0.000000 9 C 3.908442 4.338569 3.682158 0.000000 10 C 3.772556 3.448553 2.708893 1.316064 0.000000 11 H 4.811170 5.296069 4.408158 1.073697 2.092665 12 H 3.472832 4.396875 4.099549 1.073482 2.090853 13 C 3.023805 2.169614 2.171516 2.498531 1.508068 14 H 4.614276 3.918938 2.821578 2.073093 1.076563 15 H 3.918931 2.421663 2.532888 3.305467 2.137973 16 H 2.821565 2.532887 3.055652 2.674131 2.142245 11 12 13 14 15 11 H 0.000000 12 H 1.824033 0.000000 13 C 3.481797 2.751351 0.000000 14 H 2.418382 3.040896 2.202265 0.000000 15 H 4.192611 3.680261 1.085136 2.433791 0.000000 16 H 3.736438 2.518143 1.084152 3.052787 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): 4.8440815 2.9376175 2.0716656 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 223.7105940056 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000032 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) = -231.688676268 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= 4.25D-02 3.63D-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 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.54D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.002955688 -0.000557585 0.000005725 2 6 0.000711924 -0.000092622 -0.000229339 3 1 0.000301804 -0.000146064 0.000023072 4 1 0.000363879 -0.000000659 0.000011172 5 6 -0.000266438 0.000637971 -0.000709105 6 1 -0.000040194 -0.000057958 -0.000022424 7 1 -0.000050432 0.000065150 -0.000185394 8 1 -0.000096525 0.000148041 0.000004108 9 6 -0.002956837 -0.000552019 -0.000005716 10 6 -0.000712012 -0.000091201 0.000229288 11 1 -0.000302085 -0.000145491 -0.000023078 12 1 -0.000363913 0.000000020 -0.000011172 13 6 0.000267666 0.000637507 0.000709146 14 1 0.000040115 -0.000058021 0.000022420 15 1 0.000050555 0.000065059 0.000185404 16 1 0.000096806 0.000147871 -0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956837 RMS 0.000674523 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 = 0.000000184 at pt 70 Maximum DWI gradient std dev = 0.018284712 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85546 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662645 1.158022 -0.329470 2 6 0 1.514343 0.000687 0.279177 3 1 0 2.196900 1.972465 0.122216 4 1 0 1.249696 1.341391 -1.303371 5 6 0 0.728564 -1.160050 -0.277037 6 1 0 1.928969 -0.142855 1.262342 7 1 0 1.206052 -2.095223 -0.002921 8 1 0 0.695828 -1.110337 -1.359576 9 6 0 -1.660454 1.161143 0.329500 10 6 0 -1.514345 0.003543 -0.279174 11 1 0 -2.193176 1.976602 -0.122162 12 1 0 -1.247147 1.343711 1.303399 13 6 0 -0.730749 -1.158686 0.277005 14 1 0 -1.929253 -0.139195 -1.262337 15 1 0 -1.209995 -2.092951 0.002860 16 1 0 -0.697921 -1.109068 1.359545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092469 0.000000 4 H 1.073608 2.090928 1.824211 0.000000 5 C 2.499743 1.508023 3.482537 2.753570 0.000000 6 H 2.072939 1.076630 2.417903 3.040934 2.201214 7 H 3.301320 2.137161 4.188498 3.674695 1.085211 8 H 2.672322 2.142393 3.735316 2.514139 1.084174 9 C 3.387808 3.380611 3.947200 3.341815 3.385739 10 C 3.380624 3.079726 4.220320 3.237088 2.526775 11 H 3.947202 4.220309 4.396874 3.694877 4.289421 12 H 3.341801 3.237062 3.694859 3.609637 3.559498 13 C 3.385748 2.526775 4.289428 3.559513 1.560948 14 H 3.931253 3.775472 4.837482 3.507069 3.012798 15 H 4.351015 3.446983 5.305543 4.421654 2.169483 16 H 3.683034 2.700530 4.405316 4.109632 2.171602 6 7 8 9 10 6 H 0.000000 7 H 2.436234 0.000000 8 H 3.054686 1.752381 0.000000 9 C 3.931229 4.351008 3.683024 0.000000 10 C 3.775462 3.446983 2.700530 1.316005 0.000000 11 H 4.837461 5.305537 4.405307 1.073669 2.092469 12 H 3.507032 4.421642 4.109615 1.073608 2.090928 13 C 3.012790 2.169483 2.171602 2.499743 1.508023 14 H 4.610845 3.904140 2.800647 2.072939 1.076630 15 H 3.904134 2.416055 2.540458 3.301323 2.137162 16 H 2.800636 2.540457 3.055512 2.672325 2.142394 11 12 13 14 15 11 H 0.000000 12 H 1.824211 0.000000 13 C 3.482536 2.753569 0.000000 14 H 2.417903 3.040934 2.201215 0.000000 15 H 4.188501 3.674701 1.085211 2.436231 0.000000 16 H 3.735318 2.514145 1.084174 3.054685 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): 4.8740554 2.8869245 2.0532397 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 223.3474192073 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.689124232 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= 4.22D-02 3.62D-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= 1.51D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 2.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-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 0.002520228 -0.000535666 -0.000023340 2 6 0.000595904 -0.000024923 -0.000203948 3 1 0.000252592 -0.000129846 0.000015401 4 1 0.000319520 -0.000014032 0.000014419 5 6 -0.000215636 0.000552639 -0.000576080 6 1 -0.000042524 -0.000037283 -0.000024958 7 1 -0.000046328 0.000062494 -0.000151865 8 1 -0.000076449 0.000123446 0.000012091 9 6 -0.002521316 -0.000530927 0.000023344 10 6 -0.000595881 -0.000023731 0.000203909 11 1 -0.000252841 -0.000129367 -0.000015406 12 1 -0.000319574 -0.000013437 -0.000014423 13 6 0.000216698 0.000552263 0.000576115 14 1 0.000042479 -0.000037351 0.000024958 15 1 0.000046446 0.000062411 0.000151874 16 1 0.000076684 0.000123311 -0.000012091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521316 RMS 0.000575829 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 = 0.021384302 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16978 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689568 1.153478 -0.330656 2 6 0 1.520182 -0.000956 0.277875 3 1 0 2.231130 1.960871 0.124903 4 1 0 1.287589 1.341440 -1.308389 5 6 0 0.726156 -1.153921 -0.282627 6 1 0 1.924806 -0.148896 1.264620 7 1 0 1.203258 -2.092602 -0.019790 8 1 0 0.685980 -1.095089 -1.364476 9 6 0 -1.687387 1.156649 0.330686 10 6 0 -1.520186 0.001912 -0.277872 11 1 0 -2.227428 1.965073 -0.124849 12 1 0 -1.285043 1.343831 1.308418 13 6 0 -0.728330 -1.152561 0.282595 14 1 0 -1.925099 -0.145243 -1.264617 15 1 0 -1.207197 -2.090336 0.019730 16 1 0 -0.688043 -1.093837 1.364445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092274 0.000000 4 H 1.073721 2.091018 1.824359 0.000000 5 C 2.500911 1.507968 3.483239 2.755761 0.000000 6 H 2.072781 1.076696 2.417417 3.040974 2.200184 7 H 3.296994 2.136359 4.184268 3.668821 1.085281 8 H 2.670585 2.142507 3.734250 2.510329 1.084192 9 C 3.441106 3.410475 4.005483 3.401646 3.397068 10 C 3.410486 3.090745 4.251132 3.277179 2.526267 11 H 4.005485 4.251123 4.465550 3.760989 4.298450 12 H 3.401634 3.277157 3.760973 3.669621 3.579819 13 C 3.397076 2.526267 4.298456 3.579832 1.560450 14 H 3.952819 3.777574 4.862172 3.540270 3.001814 15 H 4.363066 3.445395 5.314643 4.445778 2.169365 16 H 3.684675 2.692821 4.403326 4.120406 2.171731 6 7 8 9 10 6 H 0.000000 7 H 2.438920 0.000000 8 H 3.056487 1.752367 0.000000 9 C 3.952799 4.363061 3.684667 0.000000 10 C 3.777565 3.445395 2.692822 1.315948 0.000000 11 H 4.862154 5.314638 4.403319 1.073642 2.092274 12 H 3.540238 4.445768 4.120391 1.073721 2.091018 13 C 3.001807 2.169365 2.171731 2.500911 1.507968 14 H 4.606389 3.889528 2.780273 2.072781 1.076696 15 H 3.889522 2.410780 2.547678 3.296997 2.136359 16 H 2.780263 2.547677 3.055315 2.670587 2.142507 11 12 13 14 15 11 H 0.000000 12 H 1.824359 0.000000 13 C 3.483239 2.755761 0.000000 14 H 2.417417 3.040974 2.200185 0.000000 15 H 4.184271 3.668826 1.085280 2.438918 0.000000 16 H 3.734252 2.510334 1.084192 3.056486 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056420 2.8370890 2.0350088 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 222.9916307262 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 0.000081 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) = -231.689504032 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= 4.20D-02 3.61D-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= 1.44D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-12 2.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-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 0.002127807 -0.000515483 -0.000056702 2 6 0.000493663 0.000042188 -0.000176449 3 1 0.000209519 -0.000113752 0.000007360 4 1 0.000278446 -0.000027024 0.000017108 5 6 -0.000165877 0.000471817 -0.000445697 6 1 -0.000043597 -0.000017292 -0.000027159 7 1 -0.000040549 0.000057298 -0.000118634 8 1 -0.000057323 0.000099565 0.000016278 9 6 -0.002128840 -0.000511489 0.000056701 10 6 -0.000493528 0.000043180 0.000176421 11 1 -0.000209738 -0.000113355 -0.000007365 12 1 -0.000278521 -0.000026507 -0.000017115 13 6 0.000166783 0.000471529 0.000445727 14 1 0.000043586 -0.000017363 0.000027163 15 1 0.000040656 0.000057224 0.000118641 16 1 0.000057511 0.000099465 -0.000016278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128840 RMS 0.000487036 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 = 0.000000164 at pt 35 Maximum DWI gradient std dev = 0.024988061 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 = 8.48408 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716643 1.148472 -0.332564 2 6 0 1.525761 -0.002130 0.276743 3 1 0 2.265053 1.949201 0.126486 4 1 0 1.326495 1.339856 -1.314531 5 6 0 0.723971 -1.147755 -0.287594 6 1 0 1.919600 -0.153315 1.267422 7 1 0 1.200464 -2.089628 -0.034988 8 1 0 0.677261 -1.080614 -1.368711 9 6 0 -1.714471 1.151695 0.332593 10 6 0 -1.525766 0.000748 -0.276741 11 1 0 -2.261374 1.953468 -0.126433 12 1 0 -1.323954 1.342320 1.314562 13 6 0 -0.726133 -1.146399 0.287562 14 1 0 -1.919899 -0.149671 -1.267420 15 1 0 -1.204397 -2.087368 0.034930 16 1 0 -0.679296 -1.079377 1.368681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092086 0.000000 4 H 1.073826 2.091121 1.824479 0.000000 5 C 2.502015 1.507912 3.483896 2.757869 0.000000 6 H 2.072630 1.076760 2.416950 3.041022 2.199207 7 H 3.292459 2.135566 4.179901 3.662578 1.085348 8 H 2.668846 2.142568 3.733159 2.506614 1.084207 9 C 3.494995 3.439991 4.063879 3.463510 3.408534 10 C 3.440001 3.101318 4.281282 3.317471 2.525964 11 H 4.063881 4.281274 4.533490 3.828956 4.307649 12 H 3.463500 3.317452 3.828943 3.733231 3.600191 13 C 3.408540 2.525965 4.307654 3.600202 1.560003 14 H 3.972854 3.778727 4.884881 3.572112 2.991033 15 H 4.374721 3.443900 5.323472 4.469040 2.169216 16 H 3.687556 2.686088 4.402787 4.132253 2.171884 6 7 8 9 10 6 H 0.000000 7 H 2.441872 0.000000 8 H 3.058184 1.752332 0.000000 9 C 3.972836 4.374716 3.687549 0.000000 10 C 3.778720 3.443900 2.686088 1.315894 0.000000 11 H 4.884865 5.323468 4.402781 1.073615 2.092086 12 H 3.572085 4.469031 4.132241 1.073826 2.091121 13 C 2.991028 2.169216 2.171885 2.502014 1.507912 14 H 4.600781 3.875434 2.760824 2.072630 1.076760 15 H 3.875429 2.405878 2.554289 3.292462 2.135567 16 H 2.760816 2.554289 3.055088 2.668848 2.142568 11 12 13 14 15 11 H 0.000000 12 H 1.824479 0.000000 13 C 3.483896 2.757869 0.000000 14 H 2.416950 3.041022 2.199208 0.000000 15 H 4.179903 3.662582 1.085348 2.441870 0.000000 16 H 3.733161 2.506618 1.084207 3.058183 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388487 2.7880391 2.0169544 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 222.6418418461 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.689822634 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= 4.17D-02 3.60D-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= 1.36D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.001774863 -0.000498425 -0.000090011 2 6 0.000401172 0.000108458 -0.000149256 3 1 0.000171989 -0.000097463 0.000000211 4 1 0.000241648 -0.000039931 0.000020659 5 6 -0.000119842 0.000395914 -0.000324994 6 1 -0.000044954 0.000002195 -0.000030181 7 1 -0.000033261 0.000049807 -0.000087346 8 1 -0.000040203 0.000077195 0.000016764 9 6 -0.001775849 -0.000495101 0.000090006 10 6 -0.000400925 0.000109271 0.000149239 11 1 -0.000172176 -0.000097137 -0.000000216 12 1 -0.000241744 -0.000039484 -0.000020669 13 6 0.000120602 0.000395708 0.000325018 14 1 0.000044977 0.000002120 0.000030188 15 1 0.000033354 0.000049748 0.000087352 16 1 0.000040349 0.000077125 -0.000016765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775849 RMS 0.000408248 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 = 0.029689160 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79834 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743844 1.142938 -0.335430 2 6 0 1.530933 -0.002675 0.275873 3 1 0 2.298499 1.937598 0.126589 4 1 0 1.366618 1.336166 -1.322184 5 6 0 0.722095 -1.141635 -0.291742 6 1 0 1.912950 -0.155565 1.270980 7 1 0 1.197796 -2.086301 -0.047934 8 1 0 0.670025 -1.067296 -1.372158 9 6 0 -1.741684 1.146212 0.335459 10 6 0 -1.530939 0.000214 -0.275872 11 1 0 -2.294842 1.941928 -0.126536 12 1 0 -1.364086 1.338705 1.322216 13 6 0 -0.724246 -1.140282 0.291710 14 1 0 -1.913251 -0.151932 -1.270979 15 1 0 -1.201723 -2.084045 0.047876 16 1 0 -0.672036 -1.066073 1.372129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091913 0.000000 4 H 1.073928 2.091239 1.824573 0.000000 5 C 2.503028 1.507858 3.484498 2.759840 0.000000 6 H 2.072501 1.076824 2.416529 3.041092 2.198310 7 H 3.287675 2.134791 4.175377 3.655885 1.085416 8 H 2.667026 2.142566 3.731965 2.502872 1.084222 9 C 3.549508 3.468935 4.122256 3.527804 3.420209 10 C 3.468943 3.111188 4.310455 3.357882 2.525912 11 H 4.122257 4.310449 4.600312 3.899078 4.317124 12 H 3.527796 3.357867 3.899068 3.801264 3.620649 13 C 3.420214 2.525912 4.317129 3.620658 1.559590 14 H 3.990775 3.778549 4.904913 3.602027 2.980514 15 H 4.385967 3.442600 5.332107 4.491245 2.168998 16 H 3.692148 2.680608 4.404258 4.145622 2.172044 6 7 8 9 10 6 H 0.000000 7 H 2.445143 0.000000 8 H 3.059787 1.752279 0.000000 9 C 3.990760 4.385963 3.692142 0.000000 10 C 3.778543 3.442600 2.680609 1.315846 0.000000 11 H 4.904900 5.332103 4.404252 1.073587 2.091913 12 H 3.602004 4.491238 4.145612 1.073928 2.091239 13 C 2.980510 2.168998 2.172044 2.503028 1.507858 14 H 4.593624 3.862154 2.742525 2.072501 1.076824 15 H 3.862150 2.401431 2.560023 3.287677 2.134791 16 H 2.742518 2.560022 3.054871 2.667027 2.142566 11 12 13 14 15 11 H 0.000000 12 H 1.824573 0.000000 13 C 3.484497 2.759840 0.000000 14 H 2.416529 3.041092 2.198310 0.000000 15 H 4.175379 3.655888 1.085416 2.445140 0.000000 16 H 3.731966 2.502875 1.084222 3.059786 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735724 2.7398894 1.9991467 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 222.2985790783 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000034 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) = -231.690087406 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= 4.14D-02 3.59D-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= 1.28D-03 8.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-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 0.001459901 -0.000486206 -0.000119551 2 6 0.000317579 0.000173901 -0.000124763 3 1 0.000139870 -0.000080871 -0.000005239 4 1 0.000210072 -0.000053179 0.000027478 5 6 -0.000079756 0.000325604 -0.000218983 6 1 -0.000047616 0.000021434 -0.000036140 7 1 -0.000024916 0.000040512 -0.000059261 8 1 -0.000025796 0.000056941 0.000014154 9 6 -0.001460852 -0.000483478 0.000119543 10 6 -0.000317219 0.000174551 0.000124754 11 1 -0.000140025 -0.000080606 0.000005236 12 1 -0.000210189 -0.000052791 -0.000027492 13 6 0.000080381 0.000325471 0.000219003 14 1 0.000047672 0.000021354 0.000036150 15 1 0.000024992 0.000040467 0.000059266 16 1 0.000025904 0.000056896 -0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460852 RMS 0.000340149 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 = 0.036871840 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11254 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771056 1.136817 -0.339489 2 6 0 1.535472 -0.002399 0.275354 3 1 0 2.331124 1.926266 0.124860 4 1 0 1.408149 1.329835 -1.331751 5 6 0 0.720612 -1.135678 -0.294877 6 1 0 1.904297 -0.154998 1.275542 7 1 0 1.195425 -2.082637 -0.058015 8 1 0 0.664623 -1.055590 -1.374705 9 6 0 -1.768907 1.140142 0.339519 10 6 0 -1.535476 0.000498 -0.275352 11 1 0 -2.327488 1.930657 -0.124808 12 1 0 -1.405632 1.332452 1.331783 13 6 0 -0.722751 -1.134328 0.294846 14 1 0 -1.904595 -0.151381 -1.275543 15 1 0 -1.199346 -2.080385 0.057958 16 1 0 -0.666611 -1.054376 1.374677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091760 0.000000 4 H 1.074031 2.091374 1.824645 0.000000 5 C 2.503928 1.507806 3.485029 2.761625 0.000000 6 H 2.072406 1.076892 2.416176 3.041196 2.197512 7 H 3.282600 2.134047 4.170678 3.648647 1.085487 8 H 2.665054 2.142494 3.730601 2.498986 1.084241 9 C 3.604497 3.496919 4.180230 3.594831 3.432132 10 C 3.496925 3.119937 4.338127 3.398241 2.526106 11 H 4.180231 4.338121 4.665300 3.971484 4.326922 12 H 3.594825 3.398229 3.971475 3.874504 3.641237 13 C 3.432136 2.526107 4.326925 3.641244 1.559190 14 H 4.005753 3.776444 4.921286 3.629247 2.970229 15 H 4.396776 3.441585 5.340593 4.512197 2.168687 16 H 3.698907 2.676628 4.408251 4.160991 2.172190 6 7 8 9 10 6 H 0.000000 7 H 2.448809 0.000000 8 H 3.061318 1.752213 0.000000 9 C 4.005741 4.396772 3.698902 0.000000 10 C 3.776439 3.441585 2.676628 1.315806 0.000000 11 H 4.921275 5.340591 4.408247 1.073557 2.091760 12 H 3.629229 4.512191 4.160983 1.074031 2.091374 13 C 2.970225 2.168687 2.172190 2.503928 1.507806 14 H 4.584289 3.849967 2.725493 2.072406 1.076892 15 H 3.849964 2.397578 2.564587 3.282602 2.134047 16 H 2.725487 2.564587 3.054716 2.665055 2.142494 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485029 2.761625 0.000000 14 H 2.416176 3.041196 2.197513 0.000000 15 H 4.170680 3.648650 1.085487 2.448807 0.000000 16 H 3.730602 2.498988 1.084241 3.061318 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095516 2.6929693 1.9817530 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 221.9644928523 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.690306245 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= 4.10D-02 3.58D-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= 1.20D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001183040 -0.000480260 -0.000142653 2 6 0.000244984 0.000238125 -0.000104810 3 1 0.000113207 -0.000064164 -0.000008796 4 1 0.000184547 -0.000067227 0.000040774 5 6 -0.000047017 0.000261801 -0.000130570 6 1 -0.000052147 0.000040658 -0.000048004 7 1 -0.000016313 0.000030276 -0.000035264 8 1 -0.000014383 0.000039267 0.000009642 9 6 -0.001183969 -0.000478057 0.000142642 10 6 -0.000244513 0.000238632 0.000104808 11 1 -0.000113330 -0.000063950 0.000008793 12 1 -0.000184688 -0.000066887 -0.000040790 13 6 0.000047519 0.000261727 0.000130586 14 1 0.000052237 0.000040568 0.000048018 15 1 0.000016370 0.000030247 0.000035267 16 1 0.000014458 0.000039243 -0.000009642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183969 RMS 0.000283897 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 = 0.049173184 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 = 9.42667 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798044 1.130081 -0.344921 2 6 0 1.539105 -0.001114 0.275250 3 1 0 2.362425 1.915464 0.121029 4 1 0 1.451142 1.320359 -1.343535 5 6 0 0.719597 -1.130037 -0.296827 6 1 0 1.893053 -0.150956 1.281294 7 1 0 1.193544 -2.078675 -0.064642 8 1 0 0.661363 -1.045987 -1.376262 9 6 0 -1.795909 1.133458 0.344951 10 6 0 -1.539106 0.001791 -0.275250 11 1 0 -2.358811 1.919914 -0.120977 12 1 0 -1.448645 1.323056 1.343567 13 6 0 -0.721726 -1.128688 0.296797 14 1 0 -1.893341 -0.147358 -1.281296 15 1 0 -1.197457 -2.076427 0.064585 16 1 0 -0.663333 -1.044779 1.376234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073527 2.091628 0.000000 4 H 1.074139 2.091529 1.824701 0.000000 5 C 2.504695 1.507758 3.485479 2.763186 0.000000 6 H 2.072356 1.076966 2.415909 3.041345 2.196831 7 H 3.277209 2.133355 4.165802 3.640791 1.085565 8 H 2.662890 2.142355 3.729033 2.494878 1.084267 9 C 3.659567 3.523412 4.237147 3.664595 3.444279 10 C 3.523417 3.127050 4.363614 3.438232 2.526508 11 H 4.237148 4.363610 4.727436 4.045967 4.337017 12 H 3.664590 3.438223 4.045961 3.953389 3.661944 13 C 3.444282 2.526508 4.337020 3.661950 1.558782 14 H 4.016835 3.771724 4.932878 3.652894 2.960115 15 H 4.407087 3.440941 5.348938 4.531670 2.168264 16 H 3.708203 2.674348 4.415177 4.178759 2.172303 6 7 8 9 10 6 H 0.000000 7 H 2.452950 0.000000 8 H 3.062800 1.752144 0.000000 9 C 4.016826 4.407084 3.708200 0.000000 10 C 3.771721 3.440941 2.674348 1.315775 0.000000 11 H 4.932870 5.348936 4.415174 1.073527 2.091628 12 H 3.652880 4.531666 4.178753 1.074139 2.091529 13 C 2.960112 2.168264 2.172303 2.504694 1.507758 14 H 4.572051 3.839152 2.709809 2.072356 1.076966 15 H 3.839150 2.394491 2.567695 3.277210 2.133355 16 H 2.709805 2.567695 3.054678 2.662890 2.142355 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485479 2.763185 0.000000 14 H 2.415909 3.041345 2.196831 0.000000 15 H 4.165803 3.640794 1.085565 2.452948 0.000000 16 H 3.729033 2.494880 1.084267 3.062800 1.752144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463437 2.6478138 1.9650237 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 221.6441530405 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000174 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) = -231.690487489 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= 4.06D-02 3.56D-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= 1.11D-03 7.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.31D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000945403 -0.000480688 -0.000158103 2 6 0.000186869 0.000299444 -0.000090166 3 1 0.000091855 -0.000048026 -0.000011027 4 1 0.000165560 -0.000082205 0.000063767 5 6 -0.000022056 0.000205390 -0.000060871 6 1 -0.000058673 0.000059747 -0.000068883 7 1 -0.000008613 0.000020549 -0.000015983 8 1 -0.000005795 0.000024555 0.000005156 9 6 -0.000946324 -0.000478933 0.000158090 10 6 -0.000186290 0.000299837 0.000090170 11 1 -0.000091947 -0.000047852 0.000011025 12 1 -0.000165728 -0.000081900 -0.000063785 13 6 0.000022450 0.000205360 0.000060883 14 1 0.000058796 0.000059643 0.000068899 15 1 0.000008651 0.000020534 0.000015985 16 1 0.000005841 0.000024546 -0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946324 RMS 0.000240767 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 = 0.070374091 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74071 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824476 1.122754 -0.351773 2 6 0 1.541592 0.001320 0.275579 3 1 0 2.391847 1.905456 0.114991 4 1 0 1.495399 1.307420 -1.357571 5 6 0 0.719095 -1.124866 -0.297486 6 1 0 1.878812 -0.142961 1.288247 7 1 0 1.192315 -2.074479 -0.067401 8 1 0 0.660426 -1.038912 -1.376785 9 6 0 -1.822355 1.126180 0.351802 10 6 0 -1.541589 0.004230 -0.275578 11 1 0 -2.388251 1.909962 -0.114939 12 1 0 -1.492928 1.310200 1.357604 13 6 0 -0.721214 -1.123518 0.297456 14 1 0 -1.879083 -0.139389 -1.288249 15 1 0 -1.196220 -2.072233 0.067345 16 1 0 -0.662382 -1.037704 1.376757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091520 0.000000 4 H 1.074254 2.091699 1.824747 0.000000 5 C 2.505316 1.507713 3.485841 2.764496 0.000000 6 H 2.072354 1.077047 2.415729 3.041539 2.196276 7 H 3.271513 2.132738 4.160773 3.632305 1.085653 8 H 2.660538 2.142158 3.727266 2.490546 1.084304 9 C 3.714082 3.547853 4.292184 3.736616 3.456553 10 C 3.547857 3.132058 4.386241 3.477399 2.527060 11 H 4.292185 4.386238 4.785627 4.121884 4.347310 12 H 3.736612 3.477392 4.121880 4.037608 3.682651 13 C 3.456555 2.527060 4.347312 3.682655 1.558348 14 H 4.023225 3.763824 4.938756 3.672219 2.950136 15 H 4.416809 3.440727 5.357098 4.549423 2.167727 16 H 3.720196 2.673886 4.425218 4.199068 2.172365 6 7 8 9 10 6 H 0.000000 7 H 2.457605 0.000000 8 H 3.064243 1.752082 0.000000 9 C 4.023218 4.416807 3.720193 0.000000 10 C 3.763821 3.440727 2.673886 1.315753 0.000000 11 H 4.938750 5.357097 4.425216 1.073499 2.091520 12 H 3.672208 4.549420 4.199064 1.074254 2.091699 13 C 2.950134 2.167727 2.172365 2.505316 1.507713 14 H 4.556327 3.829951 2.695567 2.072354 1.077047 15 H 3.829950 2.392334 2.569124 3.271514 2.132739 16 H 2.695564 2.569124 3.054802 2.660538 2.142158 11 12 13 14 15 11 H 0.000000 12 H 1.824747 0.000000 13 C 3.485840 2.764496 0.000000 14 H 2.415729 3.041539 2.196276 0.000000 15 H 4.160774 3.632307 1.085652 2.457604 0.000000 16 H 3.727266 2.490547 1.084304 3.064243 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833909 2.6050572 1.9492359 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 221.3430493785 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.690639489 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= 4.02D-02 3.55D-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= 1.02D-03 6.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-12 2.38D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000748214 -0.000485021 -0.000166244 2 6 0.000145551 0.000353934 -0.000080384 3 1 0.000075087 -0.000033687 -0.000013048 4 1 0.000152771 -0.000097357 0.000097509 5 6 -0.000004272 0.000156952 -0.000009588 6 1 -0.000066722 0.000077793 -0.000099995 7 1 -0.000003194 0.000013314 -0.000001812 8 1 0.000000509 0.000013076 0.000003077 9 6 -0.000749136 -0.000483637 0.000166230 10 6 -0.000144876 0.000354243 0.000080392 11 1 -0.000075151 -0.000033546 0.000013047 12 1 -0.000152965 -0.000097075 -0.000097530 13 6 0.000004573 0.000156952 0.000009596 14 1 0.000066878 0.000077673 0.000100013 15 1 0.000003219 0.000013309 0.000001814 16 1 -0.000000484 0.000013079 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749136 RMS 0.000211202 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 = 0.103271390 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 = 10.05471 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850022 1.114914 -0.359897 2 6 0 1.542818 0.004926 0.276276 3 1 0 2.418977 1.896417 0.106888 4 1 0 1.540487 1.291039 -1.373526 5 6 0 0.719097 -1.120270 -0.296876 6 1 0 1.861541 -0.130928 1.296164 7 1 0 1.191812 -2.070119 -0.066255 8 1 0 0.661756 -1.034543 -1.376314 9 6 0 -1.847917 1.118387 0.359927 10 6 0 -1.542807 0.007839 -0.276276 11 1 0 -2.415400 1.900973 -0.106837 12 1 0 -1.538048 1.293903 1.373559 13 6 0 -0.721207 -1.118922 0.296846 14 1 0 -1.861788 -0.127388 -1.296166 15 1 0 -1.195710 -2.067872 0.066199 16 1 0 -0.663704 -1.033332 1.376287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074372 2.091874 1.824788 0.000000 5 C 2.505795 1.507676 3.486118 2.765550 0.000000 6 H 2.072388 1.077131 2.415624 3.041761 2.195849 7 H 3.265562 2.132216 4.155637 3.623246 1.085752 8 H 2.658052 2.141920 3.725351 2.486062 1.084354 9 C 3.767348 3.569856 4.344623 3.809980 3.468795 10 C 3.569859 3.134709 4.405596 3.515289 2.527700 11 H 4.344623 4.405593 4.839101 4.198280 4.357648 12 H 3.809977 3.515284 4.198277 4.125998 3.703146 13 C 3.468797 2.527700 4.357650 3.703149 1.557878 14 H 4.024605 3.752522 4.938552 3.686922 2.940300 15 H 4.425852 3.440953 5.364998 4.565289 2.167086 16 H 3.734717 2.675209 4.438212 4.221685 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462759 0.000000 8 H 3.065639 1.752037 0.000000 9 C 4.024600 4.425851 3.734715 0.000000 10 C 3.752520 3.440953 2.675209 1.315737 0.000000 11 H 4.938548 5.364997 4.438211 1.073474 2.091431 12 H 3.686914 4.565287 4.221682 1.074372 2.091874 13 C 2.940298 2.167086 2.172366 2.505795 1.507676 14 H 4.536889 3.822481 2.682839 2.072388 1.077131 15 H 3.822479 2.391194 2.568812 3.265563 2.132216 16 H 2.682837 2.568812 3.055104 2.658053 2.141920 11 12 13 14 15 11 H 0.000000 12 H 1.824788 0.000000 13 C 3.486118 2.765550 0.000000 14 H 2.415624 3.041761 2.195849 0.000000 15 H 4.155637 3.623247 1.085752 2.462759 0.000000 16 H 3.725351 2.486063 1.084354 3.065639 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202213 2.5652037 1.9345899 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 221.0657121906 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.690769861 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= 3.97D-02 3.54D-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= 9.35D-04 6.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.40D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000591336 -0.000488880 -0.000168422 2 6 0.000120197 0.000396616 -0.000074292 3 1 0.000061783 -0.000022482 -0.000015857 4 1 0.000144565 -0.000110878 0.000138889 5 6 0.000007742 0.000116737 0.000025017 6 1 -0.000074940 0.000093084 -0.000138653 7 1 -0.000000953 0.000010151 0.000007324 8 1 0.000005191 0.000004840 0.000005040 9 6 -0.000592261 -0.000487788 0.000168408 10 6 -0.000119447 0.000396869 0.000074302 11 1 -0.000061826 -0.000022365 0.000015857 12 1 -0.000144782 -0.000110609 -0.000138908 13 6 -0.000007518 0.000116758 -0.000025012 14 1 0.000075122 0.000092945 0.000138670 15 1 0.000000972 0.000010150 -0.000007323 16 1 -0.000005182 0.000004851 -0.000005040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592261 RMS 0.000193591 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146384785 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 = 10.36874 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874501 1.106663 -0.368992 2 6 0 1.542837 0.009601 0.277212 3 1 0 2.443735 1.888357 0.097085 4 1 0 1.585919 1.271582 -1.390773 5 6 0 0.719533 -1.116259 -0.295161 6 1 0 1.841589 -0.115211 1.304611 7 1 0 1.191990 -2.065645 -0.061612 8 1 0 0.665049 -1.032722 -1.374979 9 6 0 -1.872412 1.110182 0.369021 10 6 0 -1.542817 0.012514 -0.277212 11 1 0 -2.440173 1.892960 -0.097034 12 1 0 -1.583518 1.274532 1.390806 13 6 0 -0.721635 -1.114910 0.295131 14 1 0 -1.841805 -0.111708 -1.304614 15 1 0 -1.195879 -2.063398 0.061556 16 1 0 -0.666994 -1.031505 1.374951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091361 0.000000 4 H 1.074483 2.092039 1.824823 0.000000 5 C 2.506149 1.507648 3.486323 2.766365 0.000000 6 H 2.072440 1.077209 2.415572 3.041983 2.195536 7 H 3.259423 2.131792 4.150443 3.613715 1.085861 8 H 2.655513 2.141655 3.723359 2.481546 1.084414 9 C 3.818904 3.589378 4.394159 3.883680 3.480856 10 C 3.589380 3.135069 4.421706 3.551656 2.528375 11 H 4.394159 4.421705 4.887767 4.274258 4.367882 12 H 3.883679 3.551653 4.274256 4.216932 3.723225 13 C 3.480857 2.528375 4.367883 3.723227 1.557373 14 H 4.021287 3.738007 4.932634 3.697324 2.930626 15 H 4.434173 3.441569 5.372562 4.579274 2.166361 16 H 3.751305 2.678112 4.453669 4.246063 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.468347 0.000000 8 H 3.066965 1.752007 0.000000 9 C 4.021283 4.434172 3.751304 0.000000 10 C 3.738005 3.441569 2.678112 1.315723 0.000000 11 H 4.932631 5.372561 4.453668 1.073453 2.091361 12 H 3.697319 4.579273 4.246062 1.074483 2.092039 13 C 2.930625 2.166361 2.172306 2.506149 1.507648 14 H 4.513918 3.816652 2.671617 2.072440 1.077209 15 H 3.816651 2.391044 2.566901 3.259423 2.131792 16 H 2.671615 2.566901 3.055561 2.655514 2.141655 11 12 13 14 15 11 H 0.000000 12 H 1.824823 0.000000 13 C 3.486323 2.766365 0.000000 14 H 2.415572 3.041983 2.195536 0.000000 15 H 4.150444 3.613716 1.085861 2.468346 0.000000 16 H 3.723359 2.481546 1.084414 3.066965 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): 5.1566815 2.5283976 1.9211183 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 220.8138468190 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 -0.000222 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) = -231.690884747 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= 3.93D-02 3.53D-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= 8.49D-04 5.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.39D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000471693 -0.000488772 -0.000166009 2 6 0.000107161 0.000424625 -0.000070922 3 1 0.000051029 -0.000015004 -0.000019589 4 1 0.000138470 -0.000120802 0.000181515 5 6 0.000015586 0.000084789 0.000046059 6 1 -0.000081448 0.000103982 -0.000178914 7 1 -0.000001609 0.000011036 0.000012202 8 1 0.000008711 -0.000000525 0.000010650 9 6 -0.000472614 -0.000487902 0.000165994 10 6 -0.000106360 0.000424847 0.000070934 11 1 -0.000051058 -0.000014908 0.000019589 12 1 -0.000138704 -0.000120542 -0.000181533 13 6 -0.000015424 0.000084823 -0.000046056 14 1 0.000081649 0.000103829 0.000178930 15 1 0.000001630 0.000011033 -0.000012201 16 1 -0.000008712 -0.000000508 -0.000010650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488772 RMS 0.000184300 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 = 0.193573437 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68285 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897933 1.098089 -0.378701 2 6 0 1.541840 0.015159 0.278227 3 1 0 2.466373 1.881132 0.086039 4 1 0 1.631345 1.249595 -1.408605 5 6 0 0.720297 -1.112751 -0.292589 6 1 0 1.819515 -0.096439 1.313100 7 1 0 1.192714 -2.061075 -0.054169 8 1 0 0.669851 -1.033030 -1.372956 9 6 0 -1.895860 1.101652 0.378730 10 6 0 -1.541809 0.018071 -0.278226 11 1 0 -2.462825 1.885777 -0.085989 12 1 0 -1.628986 1.252629 1.408638 13 6 0 -0.722392 -1.111400 0.292559 14 1 0 -1.819695 -0.092977 -1.313102 15 1 0 -1.196595 -2.058826 0.054114 16 1 0 -0.671797 -1.031804 1.372929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091304 0.000000 4 H 1.074581 2.092186 1.824849 0.000000 5 C 2.506403 1.507629 3.486471 2.766980 0.000000 6 H 2.072495 1.077274 2.415552 3.042185 2.195314 7 H 3.253148 2.131461 4.145222 3.603808 1.085974 8 H 2.652998 2.141372 3.721358 2.477119 1.084479 9 C 3.868666 3.606709 4.440984 3.956972 3.492639 10 C 3.606710 3.133455 4.434999 3.586546 2.529049 11 H 4.440984 4.434998 4.932201 4.349283 4.377913 12 H 3.956971 3.586544 4.349282 4.308900 3.742770 13 C 3.492640 2.529049 4.377913 3.742771 1.556840 14 H 4.014038 3.720745 4.921899 3.704227 2.921121 15 H 4.441795 3.442480 5.379742 4.591562 2.165579 16 H 3.769371 2.682292 4.470949 4.271554 2.172193 6 7 8 9 10 6 H 0.000000 7 H 2.474287 0.000000 8 H 3.068196 1.751988 0.000000 9 C 4.014036 4.441794 3.769370 0.000000 10 C 3.720744 3.442480 2.682292 1.315710 0.000000 11 H 4.921897 5.379742 4.470949 1.073436 2.091304 12 H 3.704224 4.591561 4.271552 1.074581 2.092186 13 C 2.921120 2.165579 2.172193 2.506403 1.507629 14 H 4.487850 3.812208 2.661790 2.072495 1.077274 15 H 3.812208 2.391762 2.563671 3.253148 2.131461 16 H 2.661789 2.563671 3.056126 2.652998 2.141372 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486471 2.766980 0.000000 14 H 2.415552 3.042185 2.195315 0.000000 15 H 4.145222 3.603808 1.085974 2.474287 0.000000 16 H 3.721358 2.477119 1.084479 3.068196 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1929994 2.4943931 1.9086832 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 220.5859457262 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.690988521 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= 3.90D-02 3.51D-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= 7.68D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.34D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 9.33D-09. 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 0.000382981 -0.000484153 -0.000159943 2 6 0.000102167 0.000439144 -0.000069854 3 1 0.000042400 -0.000010768 -0.000023589 4 1 0.000132352 -0.000126224 0.000219630 5 6 0.000020520 0.000060719 0.000057317 6 1 -0.000084864 0.000109962 -0.000215229 7 1 -0.000003942 0.000014431 0.000014079 8 1 0.000011249 -0.000003681 0.000017909 9 6 -0.000383893 -0.000483447 0.000159929 10 6 -0.000101340 0.000439350 0.000069866 11 1 -0.000042421 -0.000010688 0.000023589 12 1 -0.000132594 -0.000125972 -0.000219645 13 6 -0.000020404 0.000060762 -0.000057315 14 1 0.000085075 0.000109800 0.000215243 15 1 0.000003969 0.000014424 -0.000014078 16 1 -0.000011256 -0.000003658 -0.000017909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484153 RMS 0.000179455 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 = 0.000000367 at pt 21 Maximum DWI gradient std dev = 0.238188878 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99705 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920481 1.089246 -0.388714 2 6 0 1.540062 0.021409 0.279173 3 1 0 2.487326 1.874521 0.074171 4 1 0 1.676600 1.225611 -1.426417 5 6 0 0.721282 -1.109621 -0.289414 6 1 0 1.795891 -0.075275 1.321205 7 1 0 1.193826 -2.056400 -0.044674 8 1 0 0.675705 -1.034962 -1.370425 9 6 0 -1.918425 1.092852 0.388743 10 6 0 -1.540019 0.024318 -0.279173 11 1 0 -2.483790 1.879206 -0.074121 12 1 0 -1.674287 1.228730 1.426450 13 6 0 -0.723371 -1.108268 0.289385 14 1 0 -1.796031 -0.071857 -1.321206 15 1 0 -1.197698 -2.054149 0.044619 16 1 0 -0.677654 -1.033724 1.370398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074664 2.092315 1.824863 0.000000 5 C 2.506582 1.507621 3.486576 2.767439 0.000000 6 H 2.072547 1.077323 2.415550 3.042361 2.195165 7 H 3.246765 2.131208 4.139977 3.593589 1.086088 8 H 2.650563 2.141076 3.719398 2.472876 1.084544 9 C 3.916841 3.622309 4.485599 4.029470 3.504117 10 C 3.622310 3.130280 4.446078 3.620209 2.529704 11 H 4.485600 4.446077 4.973329 4.423204 4.387701 12 H 4.029470 3.620207 4.423203 4.400829 3.761758 13 C 3.504118 2.529704 4.387702 3.761759 1.556288 14 H 4.003769 3.701274 4.907404 3.708592 2.911772 15 H 4.448792 3.443586 5.386532 4.602430 2.164762 16 H 3.788374 2.687441 4.489453 4.297590 2.172040 6 7 8 9 10 6 H 0.000000 7 H 2.480516 0.000000 8 H 3.069314 1.751971 0.000000 9 C 4.003767 4.448792 3.788373 0.000000 10 C 3.701273 3.443586 2.687441 1.315700 0.000000 11 H 4.907403 5.386531 4.489453 1.073421 2.091258 12 H 3.708590 4.602429 4.297589 1.074664 2.092315 13 C 2.911771 2.164762 2.172040 2.506582 1.507621 14 H 4.459176 3.808831 2.653200 2.072547 1.077323 15 H 3.808831 2.393192 2.559440 3.246765 2.131208 16 H 2.653200 2.559439 3.056745 2.650563 2.141076 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 C 3.486576 2.767439 0.000000 14 H 2.415550 3.042361 2.195165 0.000000 15 H 4.139977 3.593589 1.086088 2.480516 0.000000 16 H 3.719398 2.472876 1.084544 3.069314 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): 5.2296486 2.4627212 1.8970551 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 220.3784884270 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691083993 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= 3.94D-02 3.50D-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= 6.93D-04 4.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 9.15D-09. 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 0.000317236 -0.000476489 -0.000150898 2 6 0.000101996 0.000443881 -0.000070861 3 1 0.000035672 -0.000008734 -0.000027126 4 1 0.000125122 -0.000127488 0.000250702 5 6 0.000023392 0.000043442 0.000062206 6 1 -0.000084868 0.000111634 -0.000245033 7 1 -0.000006711 0.000018580 0.000014161 8 1 0.000012887 -0.000005320 0.000024864 9 6 -0.000318133 -0.000475902 0.000150885 10 6 -0.000101160 0.000444082 0.000070874 11 1 -0.000035688 -0.000008667 0.000027126 12 1 -0.000125365 -0.000127249 -0.000250714 13 6 -0.000023310 0.000043489 -0.000062204 14 1 0.000085080 0.000111470 0.000245043 15 1 0.000006746 0.000018567 -0.000014161 16 1 -0.000012897 -0.000005295 -0.000024863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476489 RMS 0.000176444 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 = 0.276892774 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31131 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942352 1.080160 -0.398799 2 6 0 1.537719 0.028188 0.279938 3 1 0 2.507045 1.868304 0.061800 4 1 0 1.721643 1.200057 -1.443768 5 6 0 0.722402 -1.106744 -0.285849 6 1 0 1.771192 -0.052276 1.328612 7 1 0 1.195188 -2.051597 -0.033756 8 1 0 0.682233 -1.038064 -1.367533 9 6 0 -1.940313 1.083807 0.398828 10 6 0 -1.537663 0.031093 -0.279938 11 1 0 -2.503521 1.873026 -0.061750 12 1 0 -1.719378 1.203261 1.443800 13 6 0 -0.724486 -1.105388 0.285820 14 1 0 -1.771288 -0.048904 -1.328613 15 1 0 -1.199051 -2.049343 0.033701 16 1 0 -0.684188 -1.036814 1.367505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091221 0.000000 4 H 1.074731 2.092431 1.824869 0.000000 5 C 2.506707 1.507623 3.486649 2.767777 0.000000 6 H 2.072596 1.077358 2.415558 3.042513 2.195073 7 H 3.240280 2.131019 4.134698 3.583092 1.086198 8 H 2.648248 2.140774 3.717513 2.468880 1.084606 9 C 3.963749 3.636643 4.528578 4.101048 3.515301 10 C 3.636643 3.125931 4.455536 3.652952 2.530336 11 H 4.528578 4.455535 5.012091 4.496094 4.397252 12 H 4.101047 3.652951 4.496094 4.492068 3.780224 13 C 3.515302 2.530336 4.397252 3.780224 1.555728 14 H 3.991298 3.680069 4.890099 3.711297 2.902563 15 H 4.455250 3.444805 5.392949 4.612155 2.163929 16 H 3.807902 2.693307 4.508719 4.323756 2.171858 6 7 8 9 10 6 H 0.000000 7 H 2.486989 0.000000 8 H 3.070311 1.751951 0.000000 9 C 3.991297 4.455250 3.807902 0.000000 10 C 3.680069 3.444805 2.693307 1.315696 0.000000 11 H 4.890098 5.392949 4.508719 1.073407 2.091221 12 H 3.711296 4.612154 4.323756 1.074731 2.092431 13 C 2.902563 2.163929 2.171858 2.506707 1.507623 14 H 4.428320 3.806234 2.645698 2.072596 1.077358 15 H 3.806234 2.395190 2.554481 3.240280 2.131019 16 H 2.645698 2.554481 3.057375 2.648248 2.140774 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767777 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 4.134698 3.583092 1.086198 2.486989 0.000000 16 H 3.717513 2.468881 1.084606 3.070311 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): 5.2671640 2.4328839 1.8859982 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 220.1874929201 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691172822 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= 3.98D-02 3.49D-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= 6.24D-04 4.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-06 3.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 8.82D-09. 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 0.000266805 -0.000467290 -0.000139420 2 6 0.000104751 0.000442483 -0.000073593 3 1 0.000030534 -0.000007953 -0.000029824 4 1 0.000116524 -0.000125513 0.000274945 5 6 0.000024790 0.000031385 0.000063170 6 1 -0.000081896 0.000110040 -0.000268385 7 1 -0.000009206 0.000022399 0.000013276 8 1 0.000013750 -0.000005991 0.000030527 9 6 -0.000267684 -0.000466795 0.000139407 10 6 -0.000103918 0.000442685 0.000073606 11 1 -0.000030549 -0.000007896 0.000029824 12 1 -0.000116763 -0.000125288 -0.000274955 13 6 -0.000024731 0.000031434 -0.000063169 14 1 0.000082104 0.000109881 0.000268393 15 1 0.000009249 0.000022382 -0.000013275 16 1 -0.000013761 -0.000005964 -0.000030527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467290 RMS 0.000173966 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 = 0.309733022 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62560 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963732 1.070839 -0.408803 2 6 0 1.534985 0.035377 0.280442 3 1 0 2.525909 1.862302 0.049145 4 1 0 1.766483 1.173240 -1.460361 5 6 0 0.723594 -1.104015 -0.282048 6 1 0 1.745773 -0.027853 1.335108 7 1 0 1.196696 -2.046644 -0.021887 8 1 0 0.689162 -1.041985 -1.364389 9 6 0 -1.961711 1.074525 0.408832 10 6 0 -1.534916 0.038277 -0.280441 11 1 0 -2.522396 1.867058 -0.049095 12 1 0 -1.764269 1.176527 1.460392 13 6 0 -0.725672 -1.102658 0.282018 14 1 0 -1.745823 -0.024529 -1.335108 15 1 0 -1.200550 -2.044386 0.021833 16 1 0 -0.691124 -1.040721 1.364361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092539 1.824867 0.000000 5 C 2.506791 1.507636 3.486698 2.768020 0.000000 6 H 2.072644 1.077381 2.415574 3.042647 2.195032 7 H 3.233689 2.130881 4.129371 3.572326 1.086305 8 H 2.646072 2.140467 3.715723 2.465168 1.084664 9 C 4.009693 3.650095 4.570416 4.171697 3.526218 10 C 3.650095 3.120719 4.463854 3.685049 2.530948 11 H 4.570416 4.463854 5.049263 4.568100 4.406585 12 H 4.171696 3.685048 4.568099 4.582250 3.798214 13 C 3.526218 2.530948 4.406585 3.798215 1.555167 14 H 3.977269 3.657498 4.870727 3.713036 2.893483 15 H 4.461250 3.446077 5.399023 4.620963 2.163092 16 H 3.827670 2.699709 4.528425 4.349771 2.171657 6 7 8 9 10 6 H 0.000000 7 H 2.493679 0.000000 8 H 3.071184 1.751925 0.000000 9 C 3.977269 4.461250 3.827670 0.000000 10 C 3.657498 3.446077 2.699709 1.315699 0.000000 11 H 4.870727 5.399023 4.528425 1.073393 2.091191 12 H 3.713035 4.620963 4.349771 1.074787 2.092539 13 C 2.893483 2.163092 2.171657 2.506791 1.507636 14 H 4.395601 3.804197 2.639171 2.072644 1.077381 15 H 3.804197 2.397646 2.549005 3.233689 2.130881 16 H 2.639171 2.549005 3.057984 2.646072 2.140467 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486698 2.768020 0.000000 14 H 2.415574 3.042647 2.195032 0.000000 15 H 4.129371 3.572326 1.086305 2.493679 0.000000 16 H 3.715723 2.465168 1.084664 3.071184 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): 5.3060283 2.4044634 1.8753158 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 220.0094721593 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691255858 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= 4.01D-02 3.47D-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= 6.05D-04 4.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-06 4.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000225436 -0.000457204 -0.000125887 2 6 0.000109470 0.000437289 -0.000077555 3 1 0.000026572 -0.000007797 -0.000031627 4 1 0.000106647 -0.000121163 0.000293719 5 6 0.000025126 0.000022950 0.000061672 6 1 -0.000076601 0.000106091 -0.000286487 7 1 -0.000011201 0.000025488 0.000011866 8 1 0.000013991 -0.000006048 0.000034728 9 6 -0.000226296 -0.000456785 0.000125875 10 6 -0.000108646 0.000437498 0.000077567 11 1 -0.000026587 -0.000007748 0.000031627 12 1 -0.000106876 -0.000120956 -0.000293727 13 6 -0.000025083 0.000022999 -0.000061671 14 1 0.000076801 0.000105940 0.000286493 15 1 0.000011249 0.000025467 -0.000011865 16 1 -0.000014003 -0.000006021 -0.000034728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457204 RMS 0.000171457 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338515745 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93991 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984766 1.061285 -0.418624 2 6 0 1.531988 0.042892 0.280631 3 1 0 2.544203 1.856379 0.036349 4 1 0 1.811139 1.145372 -1.476002 5 6 0 0.724815 -1.101359 -0.278118 6 1 0 1.719895 -0.002302 1.340548 7 1 0 1.198279 -2.041519 -0.009400 8 1 0 0.696300 -1.046472 -1.361071 9 6 0 -1.982763 1.065011 0.418652 10 6 0 -1.531904 0.045785 -0.280630 11 1 0 -2.540701 1.861170 -0.036300 12 1 0 -1.808977 1.148742 1.476033 13 6 0 -0.726889 -1.099999 0.278089 14 1 0 -1.719897 0.000974 -1.340548 15 1 0 -1.202123 -2.039258 0.009345 16 1 0 -0.698270 -1.045195 1.361043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092642 1.824862 0.000000 5 C 2.506840 1.507660 3.486729 2.768181 0.000000 6 H 2.072694 1.077393 2.415598 3.042768 2.195038 7 H 3.226983 2.130786 4.123980 3.561291 1.086406 8 H 2.644048 2.140158 3.714038 2.461758 1.084718 9 C 4.054914 3.662956 4.611490 4.241445 3.536895 10 C 3.662956 3.114877 4.471395 3.716711 2.531547 11 H 4.611490 4.471395 5.085425 4.639356 4.415728 12 H 4.241445 3.716711 4.639355 4.671163 3.815771 13 C 3.536895 2.531547 4.415728 3.815771 1.554610 14 H 3.962162 3.633832 4.849838 3.714325 2.884530 15 H 4.466854 3.447362 5.404783 4.629024 2.162262 16 H 3.847487 2.706524 4.548360 4.375447 2.171446 6 7 8 9 10 6 H 0.000000 7 H 2.500570 0.000000 8 H 3.071935 1.751889 0.000000 9 C 3.962162 4.466854 3.847486 0.000000 10 C 3.633832 3.447362 2.706524 1.315709 0.000000 11 H 4.849837 5.404782 4.548360 1.073380 2.091169 12 H 3.714324 4.629024 4.375447 1.074833 2.092642 13 C 2.884530 2.162262 2.171446 2.506840 1.507660 14 H 4.361246 3.802563 2.633547 2.072694 1.077393 15 H 3.802562 2.400475 2.543162 3.226983 2.130786 16 H 2.633547 2.543162 3.058551 2.644048 2.140158 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 3.042768 2.195038 0.000000 15 H 4.123981 3.561291 1.086406 2.500570 0.000000 16 H 3.714038 2.461758 1.084718 3.071935 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): 5.3466368 2.3771458 1.8648603 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 219.8417055264 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691333363 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= 4.05D-02 3.46D-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= 6.19D-04 4.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-12 1.97D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.03D-09. 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 0.000188430 -0.000446094 -0.000110458 2 6 0.000115729 0.000429367 -0.000082217 3 1 0.000023372 -0.000007911 -0.000032615 4 1 0.000095602 -0.000115018 0.000308436 5 6 0.000024669 0.000016816 0.000058451 6 1 -0.000069523 0.000100376 -0.000300611 7 1 -0.000012709 0.000027802 0.000010121 8 1 0.000013746 -0.000005695 0.000037654 9 6 -0.000189269 -0.000445743 0.000110446 10 6 -0.000114920 0.000429585 0.000082229 11 1 -0.000023387 -0.000007867 0.000032615 12 1 -0.000095819 -0.000114831 -0.000308442 13 6 -0.000024637 0.000016865 -0.000058451 14 1 0.000069713 0.000100238 0.000300616 15 1 0.000012762 0.000027778 -0.000010120 16 1 -0.000013757 -0.000005669 -0.000037654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446094 RMS 0.000168653 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 = 0.000000449 at pt 44 Maximum DWI gradient std dev = 0.365774445 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 = 12.25421 # 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 2.005559 1.051499 -0.428194 2 6 0 1.528825 0.050671 0.280470 3 1 0 2.562138 1.850438 0.023507 4 1 0 1.855620 1.116602 -1.490564 5 6 0 0.726037 -1.098718 -0.274136 6 1 0 1.693754 0.024165 1.344838 7 1 0 1.199886 -2.036209 0.003471 8 1 0 0.703515 -1.051342 -1.357634 9 6 0 -2.003575 1.055264 0.428222 10 6 0 -1.528727 0.053558 -0.280469 11 1 0 -2.558648 1.855262 -0.023458 12 1 0 -1.853513 1.120056 1.490594 13 6 0 -0.728106 -1.097356 0.274107 14 1 0 -1.693706 0.027392 -1.344838 15 1 0 -1.203720 -2.033945 -0.003525 16 1 0 -0.705494 -1.050051 1.357606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074873 2.092742 1.824855 0.000000 5 C 2.506859 1.507697 3.486744 2.768266 0.000000 6 H 2.072747 1.077397 2.415632 3.042881 2.195091 7 H 3.220153 2.130727 4.118514 3.549978 1.086502 8 H 2.642181 2.139849 3.712460 2.458658 1.084767 9 C 4.099587 3.675443 4.652078 4.310323 3.547355 10 C 3.675443 3.108582 4.478432 3.748092 2.532142 11 H 4.652078 4.478432 5.121004 4.709966 4.424703 12 H 4.310323 3.748091 4.709965 4.758674 3.832925 13 C 3.547355 2.532142 4.424703 3.832925 1.554061 14 H 3.946339 3.609276 4.827844 3.715552 2.875706 15 H 4.472111 3.448634 5.410254 4.636463 2.161445 16 H 3.867222 2.713668 4.568378 4.400655 2.171229 6 7 8 9 10 6 H 0.000000 7 H 2.507651 0.000000 8 H 3.072564 1.751843 0.000000 9 C 3.946339 4.472111 3.867222 0.000000 10 C 3.609276 3.448634 2.713668 1.315727 0.000000 11 H 4.827843 5.410254 4.568378 1.073368 2.091155 12 H 3.715551 4.636463 4.400655 1.074873 2.092742 13 C 2.875706 2.161445 2.171229 2.506859 1.507697 14 H 4.325419 3.801218 2.628783 2.072747 1.077397 15 H 3.801218 2.403618 2.537058 3.220153 2.130727 16 H 2.628783 2.537058 3.059058 2.642181 2.139849 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 3.042881 2.195091 0.000000 15 H 4.118514 3.549978 1.086502 2.507651 0.000000 16 H 3.712460 2.458658 1.084767 3.072563 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893096 2.3507017 1.8545238 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 219.6821199418 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691405135 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= 4.08D-02 3.44D-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= 6.57D-04 4.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-06 4.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000152361 -0.000433384 -0.000093092 2 6 0.000123401 0.000418955 -0.000087095 3 1 0.000020586 -0.000008095 -0.000032865 4 1 0.000083424 -0.000107381 0.000320115 5 6 0.000023568 0.000012015 0.000053796 6 1 -0.000061007 0.000093209 -0.000311662 7 1 -0.000013810 0.000029398 0.000008098 8 1 0.000013104 -0.000005038 0.000039535 9 6 -0.000153176 -0.000433100 0.000093081 10 6 -0.000122612 0.000419187 0.000087107 11 1 -0.000020601 -0.000008057 0.000032865 12 1 -0.000083627 -0.000107216 -0.000320120 13 6 -0.000023546 0.000012061 -0.000053796 14 1 0.000061183 0.000093086 0.000311666 15 1 0.000013865 0.000029372 -0.000008098 16 1 -0.000013114 -0.000005012 -0.000039535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433384 RMS 0.000165403 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 = 0.394227430 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56852 # 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 2.026194 1.041481 -0.437467 2 6 0 1.525575 0.058667 0.279934 3 1 0 2.579881 1.844401 0.010686 4 1 0 1.899925 1.087049 -1.503958 5 6 0 0.727241 -1.096046 -0.270159 6 1 0 1.667514 0.051381 1.347910 7 1 0 1.201483 -2.030701 0.016544 8 1 0 0.710707 -1.056453 -1.354122 9 6 0 -2.024229 1.045284 0.437495 10 6 0 -1.525462 0.061548 -0.279932 11 1 0 -2.576402 1.849258 -0.010637 12 1 0 -1.897874 1.090587 1.503987 13 6 0 -0.729304 -1.094682 0.270130 14 1 0 -1.667414 0.054558 -1.347909 15 1 0 -1.205307 -2.028434 -0.016598 16 1 0 -0.712696 -1.055148 1.354094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 C 2.506849 1.507747 3.486744 2.768276 0.000000 6 H 2.072805 1.077392 2.415679 3.042988 2.195189 7 H 3.213188 2.130697 4.112959 3.538377 1.086593 8 H 2.640471 2.139541 3.710993 2.455869 1.084811 9 C 4.143851 3.687729 4.692396 4.378352 3.557619 10 C 3.687729 3.101980 4.485183 3.779308 2.532743 11 H 4.692396 4.485183 5.156330 4.780008 4.433534 12 H 4.378352 3.779308 4.780008 4.844690 3.849699 13 C 3.557619 2.532743 4.433534 3.849699 1.553524 14 H 3.930097 3.584001 4.805084 3.717028 2.867020 15 H 4.477064 3.449875 5.415464 4.643376 2.160643 16 H 3.886780 2.721077 4.588376 4.425297 2.171011 6 7 8 9 10 6 H 0.000000 7 H 2.514913 0.000000 8 H 3.073069 1.751784 0.000000 9 C 3.930097 4.477064 3.886780 0.000000 10 C 3.584001 3.449875 2.721077 1.315753 0.000000 11 H 4.805084 5.415463 4.588376 1.073356 2.091149 12 H 3.717028 4.643376 4.425297 1.074906 2.092840 13 C 2.867020 2.160643 2.171011 2.506849 1.507747 14 H 4.288262 3.800080 2.624851 2.072805 1.077392 15 H 3.800080 2.407020 2.530776 3.213188 2.130697 16 H 2.624851 2.530776 3.059495 2.640471 2.139541 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 4.112959 3.538378 1.086593 2.514913 0.000000 16 H 3.710993 2.455869 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343215 2.3249552 1.8442228 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 219.5290404761 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691470585 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= 4.10D-02 3.42D-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= 6.95D-04 4.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-06 4.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.64D-09. 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 0.000114716 -0.000418334 -0.000073624 2 6 0.000132494 0.000405861 -0.000091768 3 1 0.000017954 -0.000008224 -0.000032397 4 1 0.000070079 -0.000098372 0.000329290 5 6 0.000021894 0.000007875 0.000047759 6 1 -0.000051235 0.000084724 -0.000320080 7 1 -0.000014567 0.000030312 0.000005802 8 1 0.000012111 -0.000004127 0.000040520 9 6 -0.000115504 -0.000418120 0.000073613 10 6 -0.000131729 0.000406109 0.000091779 11 1 -0.000017969 -0.000008191 0.000032397 12 1 -0.000070264 -0.000098232 -0.000329294 13 6 -0.000021879 0.000007918 -0.000047759 14 1 0.000051395 0.000084619 0.000320083 15 1 0.000014624 0.000030285 -0.000005802 16 1 -0.000012119 -0.000004103 -0.000040520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418334 RMS 0.000161605 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 = 0.427007111 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 = 12.88283 # 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 2.046743 1.031229 -0.446404 2 6 0 1.522313 0.066836 0.279002 3 1 0 2.597582 1.838198 -0.002055 4 1 0 1.944046 1.056821 -1.516116 5 6 0 0.728408 -1.093303 -0.266238 6 1 0 1.641330 0.079193 1.349717 7 1 0 1.203042 -2.024988 0.029658 8 1 0 0.717787 -1.061676 -1.350576 9 6 0 -2.044797 1.035071 0.446432 10 6 0 -1.522185 0.069712 -0.279001 11 1 0 -2.594114 1.843088 0.002104 12 1 0 -1.942052 1.060441 1.516144 13 6 0 -0.730466 -1.091935 0.266209 14 1 0 -1.641178 0.082321 -1.349715 15 1 0 -1.206854 -2.022717 -0.029712 16 1 0 -0.719786 -1.060358 1.350548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074934 2.092935 1.824839 0.000000 5 C 2.506811 1.507812 3.486732 2.768213 0.000000 6 H 2.072869 1.077380 2.415741 3.043089 2.195333 7 H 3.206077 2.130689 4.107305 3.526479 1.086679 8 H 2.638921 2.139236 3.709637 2.453394 1.084851 9 C 4.187824 3.699971 4.732635 4.445552 3.567707 10 C 3.699971 3.095213 4.491850 3.810459 2.533364 11 H 4.732635 4.491850 5.191700 4.849547 4.442246 12 H 4.445552 3.810459 4.849547 4.929135 3.866116 13 C 3.567707 2.533364 4.442246 3.866116 1.553002 14 H 3.913715 3.558180 4.781880 3.719029 2.858487 15 H 4.481754 3.451072 5.420440 4.649852 2.159860 16 H 3.906080 2.728697 4.608263 4.449293 2.170794 6 7 8 9 10 6 H 0.000000 7 H 2.522346 0.000000 8 H 3.073451 1.751710 0.000000 9 C 3.913714 4.481754 3.906080 0.000000 10 C 3.558179 3.451072 2.728697 1.315787 0.000000 11 H 4.781880 5.420440 4.608263 1.073344 2.091152 12 H 3.719029 4.649852 4.449293 1.074934 2.092935 13 C 2.858487 2.159860 2.170794 2.506811 1.507812 14 H 4.249919 3.799080 2.621726 2.072869 1.077380 15 H 3.799080 2.410628 2.524386 3.206077 2.130689 16 H 2.621726 2.524386 3.059851 2.638921 2.139236 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768213 0.000000 14 H 2.415741 3.043089 2.195333 0.000000 15 H 4.107305 3.526479 1.086679 2.522346 0.000000 16 H 3.709637 2.453394 1.084851 3.073451 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): 5.4819344 2.2997531 1.8338849 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 219.3809367191 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691528802 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= 4.13D-02 3.40D-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= 7.29D-04 4.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-06 4.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.65D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000073604 -0.000400183 -0.000051851 2 6 0.000143028 0.000389731 -0.000095875 3 1 0.000015282 -0.000008191 -0.000031168 4 1 0.000055504 -0.000088022 0.000336042 5 6 0.000019675 0.000003926 0.000040308 6 1 -0.000040305 0.000074982 -0.000325863 7 1 -0.000014998 0.000030512 0.000003238 8 1 0.000010787 -0.000003000 0.000040645 9 6 -0.000074357 -0.000400046 0.000051841 10 6 -0.000142294 0.000389998 0.000095885 11 1 -0.000015297 -0.000008163 0.000031168 12 1 -0.000055670 -0.000087909 -0.000336045 13 6 -0.000019667 0.000003964 -0.000040308 14 1 0.000040447 0.000074897 0.000325865 15 1 0.000015056 0.000030484 -0.000003237 16 1 -0.000010793 -0.000002979 -0.000040645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400183 RMS 0.000157218 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 = 0.468160526 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 = 13.19714 # 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 2.067280 1.020743 -0.454970 2 6 0 1.519122 0.075135 0.277661 3 1 0 2.615398 1.831752 -0.014654 4 1 0 1.987968 1.026028 -1.526985 5 6 0 0.729521 -1.090442 -0.262426 6 1 0 1.615380 0.107439 1.350226 7 1 0 1.204534 -2.019064 0.042645 8 1 0 0.724662 -1.066878 -1.347046 9 6 0 -2.065354 1.024624 0.454997 10 6 0 -1.518978 0.078004 -0.277659 11 1 0 -2.611943 1.836675 0.014703 12 1 0 -1.986032 1.029731 1.527012 13 6 0 -0.731574 -1.089073 0.262397 14 1 0 -1.615175 0.110518 -1.350223 15 1 0 -1.208335 -2.016790 -0.042699 16 1 0 -0.726670 -1.065546 1.347018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 C 2.506746 1.507891 3.486709 2.768076 0.000000 6 H 2.072938 1.077360 2.415821 3.043184 2.195521 7 H 3.198809 2.130697 4.101536 3.514269 1.086758 8 H 2.637534 2.138933 3.708396 2.451239 1.084887 9 C 4.231633 3.712337 4.772994 4.511948 3.577643 10 C 3.712337 3.088437 4.498652 3.841645 2.534018 11 H 4.772994 4.498652 5.227426 4.918651 4.450865 12 H 4.511948 3.841645 4.918651 5.011944 3.882196 13 C 3.577643 2.534018 4.450865 3.882196 1.552495 14 H 3.897495 3.532008 4.758586 3.721833 2.850124 15 H 4.486227 3.452217 5.425218 4.655985 2.159094 16 H 3.925038 2.736469 4.627949 4.472565 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529937 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897495 4.486227 3.925038 0.000000 10 C 3.532007 3.452217 2.736469 1.315827 0.000000 11 H 4.758585 5.425218 4.627949 1.073334 2.091165 12 H 3.721833 4.655985 4.472565 1.074958 2.093027 13 C 2.850124 2.159094 2.170581 2.506746 1.507891 14 H 4.210573 3.798152 2.619371 2.072938 1.077360 15 H 3.798152 2.414379 2.517962 3.198809 2.130697 16 H 2.619371 2.517962 3.060122 2.637534 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415821 3.043184 2.195521 0.000000 15 H 4.101536 3.514269 1.086758 2.529936 0.000000 16 H 3.708396 2.451239 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): 5.5324299 2.2749403 1.8234367 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 219.2361940788 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\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.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) = -231.691578610 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= 4.14D-02 3.37D-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= 7.58D-04 4.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-06 4.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-15 7.35D-09. 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 0.000027533 -0.000378224 -0.000027611 2 6 0.000154907 0.000370217 -0.000099110 3 1 0.000012421 -0.000007880 -0.000029078 4 1 0.000039664 -0.000076356 0.000340010 5 6 0.000016936 -0.000000192 0.000031456 6 1 -0.000028305 0.000064050 -0.000328592 7 1 -0.000015071 0.000029888 0.000000451 8 1 0.000009142 -0.000001708 0.000039835 9 6 -0.000028246 -0.000378172 0.000027601 10 6 -0.000154209 0.000370506 0.000099120 11 1 -0.000012435 -0.000007857 0.000029078 12 1 -0.000039808 -0.000076272 -0.000340013 13 6 -0.000016937 -0.000000159 -0.000031456 14 1 0.000028426 0.000063987 0.000328594 15 1 0.000015128 0.000029860 -0.000000450 16 1 -0.000009145 -0.000001689 -0.000039835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378224 RMS 0.000152271 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 = 0.523929925 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51144 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 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 0.62860 4 -0.00964 0.94284 5 -0.01550 1.25705 6 -0.02165 1.57125 7 -0.02766 1.88543 8 -0.03323 2.19955 9 -0.03821 2.51357 10 -0.04254 2.82748 11 -0.04628 3.14138 12 -0.04953 3.45541 13 -0.05238 3.76957 14 -0.05490 4.08381 15 -0.05711 4.39808 16 -0.05906 4.71237 17 -0.06078 5.02667 18 -0.06229 5.34097 19 -0.06363 5.65527 20 -0.06480 5.96956 21 -0.06583 6.28386 22 -0.06674 6.59817 23 -0.06753 6.91248 24 -0.06823 7.22681 25 -0.06883 7.54114 26 -0.06935 7.85546 27 -0.06980 8.16978 28 -0.07018 8.48408 29 -0.07050 8.79834 30 -0.07077 9.11254 31 -0.07098 9.42667 32 -0.07117 9.74071 33 -0.07132 10.05471 34 -0.07145 10.36874 35 -0.07156 10.68285 36 -0.07167 10.99705 37 -0.07176 11.31131 38 -0.07185 11.62560 39 -0.07193 11.93991 40 -0.07201 12.25421 41 -0.07208 12.56852 42 -0.07215 12.88283 43 -0.07221 13.19714 44 -0.07226 13.51144 -------------------------------------------------------------------------- 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 2.067280 1.020743 -0.454970 2 6 0 1.519122 0.075135 0.277661 3 1 0 2.615398 1.831752 -0.014654 4 1 0 1.987968 1.026028 -1.526985 5 6 0 0.729521 -1.090442 -0.262426 6 1 0 1.615380 0.107439 1.350226 7 1 0 1.204534 -2.019064 0.042645 8 1 0 0.724662 -1.066878 -1.347046 9 6 0 -2.065354 1.024624 0.454997 10 6 0 -1.518978 0.078004 -0.277659 11 1 0 -2.611943 1.836675 0.014703 12 1 0 -1.986032 1.029731 1.527012 13 6 0 -0.731574 -1.089073 0.262397 14 1 0 -1.615175 0.110518 -1.350223 15 1 0 -1.208335 -2.016790 -0.042699 16 1 0 -0.726670 -1.065546 1.347018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 C 2.506746 1.507891 3.486709 2.768076 0.000000 6 H 2.072938 1.077360 2.415821 3.043184 2.195521 7 H 3.198809 2.130697 4.101536 3.514269 1.086758 8 H 2.637534 2.138933 3.708396 2.451239 1.084887 9 C 4.231633 3.712337 4.772994 4.511948 3.577643 10 C 3.712337 3.088437 4.498652 3.841645 2.534018 11 H 4.772994 4.498652 5.227426 4.918651 4.450865 12 H 4.511948 3.841645 4.918651 5.011944 3.882196 13 C 3.577643 2.534018 4.450865 3.882196 1.552495 14 H 3.897495 3.532008 4.758586 3.721833 2.850124 15 H 4.486227 3.452217 5.425218 4.655985 2.159094 16 H 3.925038 2.736469 4.627949 4.472565 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529937 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897495 4.486227 3.925038 0.000000 10 C 3.532007 3.452217 2.736469 1.315827 0.000000 11 H 4.758585 5.425218 4.627949 1.073334 2.091165 12 H 3.721833 4.655985 4.472565 1.074958 2.093027 13 C 2.850124 2.159094 2.170581 2.506746 1.507891 14 H 4.210573 3.798152 2.619371 2.072938 1.077360 15 H 3.798152 2.414379 2.517962 3.198809 2.130697 16 H 2.619371 2.517962 3.060122 2.637534 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415821 3.043184 2.195521 0.000000 15 H 4.101536 3.514269 1.086758 2.529936 0.000000 16 H 3.708396 2.451239 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): 5.5324299 2.2749403 1.8234367 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185860 0.548310 0.396277 0.399826 -0.078620 -0.040427 2 C 0.548310 5.267899 -0.051179 -0.054758 0.268847 0.398272 3 H 0.396277 -0.051179 0.467700 -0.021811 0.002621 -0.002170 4 H 0.399826 -0.054758 -0.021811 0.471515 -0.002003 0.002328 5 C -0.078620 0.268847 0.002621 -0.002003 5.459647 -0.041344 6 H -0.040427 0.398272 -0.002170 0.002328 -0.041344 0.462425 7 H 0.000915 -0.048454 -0.000063 0.000067 0.387635 -0.000442 8 H 0.001886 -0.049949 0.000054 0.002350 0.391173 0.002264 9 C -0.000011 0.000819 0.000009 0.000002 0.000742 0.000025 10 C 0.000819 0.001073 0.000007 0.000060 -0.091710 0.000144 11 H 0.000009 0.000007 0.000000 0.000000 -0.000071 0.000000 12 H 0.000002 0.000060 0.000000 0.000000 -0.000006 0.000032 13 C 0.000742 -0.091710 -0.000071 -0.000006 0.246642 -0.000211 14 H 0.000025 0.000144 0.000000 0.000032 -0.000211 0.000013 15 H -0.000048 0.003914 0.000001 0.000000 -0.044728 -0.000032 16 H 0.000118 -0.001502 0.000000 0.000006 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000819 0.000009 0.000002 2 C -0.048454 -0.049949 0.000819 0.001073 0.000007 0.000060 3 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 4 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 5 C 0.387635 0.391173 0.000742 -0.091710 -0.000071 -0.000006 6 H -0.000442 0.002264 0.000025 0.000144 0.000000 0.000032 7 H 0.504489 -0.023300 -0.000048 0.003914 0.000001 0.000000 8 H -0.023300 0.500304 0.000118 -0.001502 0.000000 0.000006 9 C -0.000048 0.000118 5.185860 0.548310 0.396277 0.399826 10 C 0.003914 -0.001502 0.548310 5.267899 -0.051179 -0.054758 11 H 0.000001 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000006 0.399826 -0.054758 -0.021811 0.471515 13 C -0.044728 -0.041275 -0.078620 0.268847 0.002621 -0.002003 14 H -0.000032 0.001932 -0.040427 0.398272 -0.002170 0.002328 15 H -0.001539 -0.000988 0.000915 -0.048454 -0.000063 0.000067 16 H -0.000988 0.002894 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 C -0.091710 0.000144 0.003914 -0.001502 3 H -0.000071 0.000000 0.000001 0.000000 4 H -0.000006 0.000032 0.000000 0.000006 5 C 0.246642 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000988 8 H -0.041275 0.001932 -0.000988 0.002894 9 C -0.078620 -0.040427 0.000915 0.001886 10 C 0.268847 0.398272 -0.048454 -0.049949 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.415684 2 C -0.191793 3 H 0.208624 4 H 0.202393 5 C -0.457339 6 H 0.217191 7 H 0.222573 8 H 0.214034 9 C -0.415684 10 C -0.191793 11 H 0.208624 12 H 0.202393 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004666 2 C 0.025398 5 C -0.020731 9 C -0.004666 10 C 0.025398 13 C -0.020731 APT charges: 1 1 C -0.903139 2 C -0.480156 3 H 0.595985 4 H 0.394889 5 C -0.914511 6 H 0.423372 7 H 0.501432 8 H 0.382128 9 C -0.903139 10 C -0.480156 11 H 0.595985 12 H 0.394889 13 C -0.914511 14 H 0.423372 15 H 0.501432 16 H 0.382128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087735 2 C -0.056784 5 C -0.030951 9 C 0.087735 10 C -0.056784 13 C -0.030951 Electronic spatial extent (au): = 723.6840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1939 ZZ= -36.3212 XY= 0.0035 XZ= 0.5897 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4998 XY= 0.0035 XZ= 0.5897 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0217 YYY= -0.6040 ZZZ= 0.0000 XYY= -0.0150 XXY= 7.6805 XXZ= -0.0017 XZZ= 0.0011 YZZ= 1.1674 YYZ= 0.0017 XYZ= -0.9356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1383 YYYY= -258.8050 ZZZZ= -99.8293 XXXY= 0.2678 XXXZ= 38.0409 YYYX= 0.1281 YYYZ= -0.0335 ZZZX= 28.6937 ZZZY= -0.0282 XXYY= -131.7620 XXZZ= -117.7526 YYZZ= -63.0278 XXYZ= -0.0143 YYXZ= 11.5332 ZZXY= 0.0515 N-N= 2.192361940788D+02 E-N=-9.767336965553D+02 KE= 2.312753314915D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.609 0.015 52.557 -4.468 0.004 52.012 This type of calculation cannot be archived. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:24:54 2014.