Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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 06-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26611 -0.6957 -0.28525 C -0.39172 -1.40776 0.50959 C -1.25427 0.71545 -0.28504 H -1.83591 1.2378 -1.04409 C -0.36761 1.41245 0.50997 H -0.24523 2.482 0.40169 H -1.8565 -1.2079 -1.04452 H -0.28596 -2.47887 0.40019 H -0.07273 -1.04044 1.48 H -0.05601 1.03957 1.48077 C 1.45137 -0.70166 -0.25422 H 1.28302 -1.25264 -1.17158 C 1.46154 0.68005 -0.25385 H 1.99367 1.23189 0.51095 H 1.30271 1.2336 -1.17151 H 1.9737 -1.26206 0.51092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266111 -0.695701 -0.285254 2 6 0 -0.391717 -1.407757 0.509585 3 6 0 -1.254272 0.715451 -0.285039 4 1 0 -1.835912 1.237801 -1.044090 5 6 0 -0.367608 1.412452 0.509971 6 1 0 -0.245230 2.481998 0.401690 7 1 0 -1.856497 -1.207901 -1.044524 8 1 0 -0.285963 -2.478872 0.400194 9 1 0 -0.072726 -1.040440 1.479996 10 1 0 -0.056005 1.039569 1.480768 11 6 0 1.451371 -0.701655 -0.254215 12 1 0 1.283021 -1.252637 -1.171584 13 6 0 1.461543 0.680051 -0.253849 14 1 0 1.993670 1.231891 0.510946 15 1 0 1.302711 1.233596 -1.171509 16 1 0 1.973696 -1.262057 0.510920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379622 0.000000 3 C 1.411202 2.425580 0.000000 4 H 2.153819 3.390956 1.089639 0.000000 5 C 2.425696 2.820312 1.379864 2.145117 0.000000 6 H 3.407618 3.894007 2.147196 2.483662 1.081956 7 H 1.089677 2.144942 2.153782 2.445789 3.391091 8 H 2.147144 1.081868 3.407472 4.278079 3.893728 9 H 2.158500 1.085530 2.755822 3.830172 2.654163 10 H 2.755785 2.654299 2.158465 3.095525 1.085627 11 C 2.717666 2.116352 3.054447 3.897643 2.891732 12 H 2.755691 2.378054 3.331244 3.993279 3.557373 13 C 3.055123 2.894192 2.716225 3.436390 2.113203 14 H 3.869847 3.557782 3.383701 4.133264 2.368172 15 H 3.332639 3.560043 2.755443 3.141211 2.376832 16 H 3.383933 2.369896 3.868316 4.814609 3.554533 6 7 8 9 10 6 H 0.000000 7 H 4.278209 0.000000 8 H 4.961037 2.483778 0.000000 9 H 3.687827 3.095656 1.811223 0.000000 10 H 1.811303 3.830143 3.687811 2.080076 0.000000 11 C 3.666649 3.438439 2.570035 2.333481 2.883437 12 H 4.331078 3.142407 2.536898 2.985625 3.752622 13 C 2.567064 3.898579 3.668834 2.884491 2.332617 14 H 2.566589 4.816208 4.356461 3.220643 2.275678 15 H 2.535662 3.994700 4.333192 3.754137 2.986357 16 H 4.353563 4.134334 2.568844 2.275097 3.218350 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 C 1.381743 2.146949 0.000000 14 H 2.148990 3.083636 1.082866 0.000000 15 H 2.146794 2.486311 1.083393 1.818813 0.000000 16 H 1.082731 1.818774 2.149176 2.494028 3.083678 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): 4.3992814 3.8660595 2.4557426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474226001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860361414 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.77D-04 Max=5.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.87D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32757 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154183 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865364 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280200 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153604 2 C -0.268757 3 C -0.154183 4 H 0.137523 5 C -0.268158 6 H 0.134636 7 H 0.137488 8 H 0.134693 9 H 0.149229 10 H 0.149182 11 C -0.280467 12 H 0.143865 13 C -0.280200 14 H 0.137459 15 H 0.143844 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016116 2 C 0.015164 3 C -0.016660 5 C 0.015660 11 C 0.000848 13 C 0.001104 APT charges: 1 1 C -0.153604 2 C -0.268757 3 C -0.154183 4 H 0.137523 5 C -0.268158 6 H 0.134636 7 H 0.137488 8 H 0.134693 9 H 0.149229 10 H 0.149182 11 C -0.280467 12 H 0.143865 13 C -0.280200 14 H 0.137459 15 H 0.143844 16 H 0.137450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016116 2 C 0.015164 3 C -0.016660 5 C 0.015660 11 C 0.000848 13 C 0.001104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0021 Z= 0.1479 Tot= 0.5518 N-N= 1.440474226001D+02 E-N=-2.461448550468D+02 KE=-2.102703909689D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.470 0.044 60.142 7.647 -0.071 24.977 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 -0.000016063 0.000077924 -0.000024117 2 6 0.000049820 -0.000020810 0.000004511 3 6 0.000027428 -0.000033802 0.000028615 4 1 -0.000000611 0.000000218 0.000001701 5 6 -0.000089466 0.000008741 0.000000852 6 1 -0.000008935 -0.000002804 0.000000081 7 1 0.000002401 0.000000868 -0.000000927 8 1 -0.000025146 -0.000014920 0.000008213 9 1 0.000001809 0.000000035 -0.000003887 10 1 0.000012958 0.000005594 -0.000017352 11 6 -0.000040267 0.000021124 0.000018492 12 1 0.000005199 -0.000000776 -0.000003774 13 6 0.000067174 -0.000035279 -0.000013490 14 1 0.000000346 -0.000005382 -0.000009436 15 1 -0.000005562 -0.000003379 0.000011844 16 1 0.000018916 0.000002650 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089466 RMS 0.000025511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237910 -0.701766 -0.278738 2 6 0 -0.382394 -1.412687 0.518373 3 6 0 -1.225973 0.721077 -0.278516 4 1 0 -1.804063 1.234898 -1.046515 5 6 0 -0.358265 1.417252 0.518787 6 1 0 -0.223740 2.485007 0.409394 7 1 0 -1.824615 -1.205501 -1.046933 8 1 0 -0.264594 -2.482230 0.407932 9 1 0 -0.032771 -1.036863 1.475271 10 1 0 -0.016099 1.035345 1.476065 11 6 0 1.494201 -0.694691 -0.256425 12 1 0 1.299601 -1.255421 -1.163061 13 6 0 1.504312 0.672414 -0.256090 14 1 0 2.010045 1.234445 0.519586 15 1 0 1.319327 1.236132 -1.163003 16 1 0 1.990057 -1.264844 0.519532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368467 0.000000 3 C 1.422893 2.428910 0.000000 4 H 2.158860 3.388174 1.089965 0.000000 5 C 2.429003 2.830042 1.368674 2.138634 0.000000 6 H 3.414321 3.902444 2.142228 2.485933 1.081742 7 H 1.089998 2.138483 2.158828 2.440485 3.388287 8 H 2.142175 1.081664 3.414182 4.278133 3.902182 9 H 2.154344 1.085879 2.754968 3.828548 2.653957 10 H 2.754943 2.654092 2.154324 3.098394 1.085961 11 C 2.732212 2.153472 3.066632 3.902064 2.914256 12 H 2.743633 2.383497 3.326783 3.980955 3.566555 13 C 3.067354 2.916693 2.730810 3.447681 2.150445 14 H 3.864640 3.568062 3.372287 4.123116 2.375355 15 H 3.328188 3.569191 2.743383 3.125561 2.382338 16 H 3.372545 2.377053 3.863108 4.805887 3.564864 6 7 8 9 10 6 H 0.000000 7 H 4.278263 0.000000 8 H 4.967406 2.486028 0.000000 9 H 3.684580 3.098493 1.811641 0.000000 10 H 1.811746 3.828529 3.684562 2.072275 0.000000 11 C 3.674931 3.449691 2.594230 2.333988 2.876727 12 H 4.334050 3.126772 2.533730 2.963744 3.734121 13 C 2.591241 3.903043 3.677191 2.877822 2.333180 14 H 2.562391 4.807487 4.358913 3.200823 2.249390 15 H 2.532425 3.982388 4.336227 3.735661 2.964517 16 H 4.355963 4.124203 2.564748 2.248831 3.198513 11 12 13 14 15 11 C 0.000000 12 H 1.083640 0.000000 13 C 1.367142 2.140339 0.000000 14 H 2.142394 3.087954 1.083198 0.000000 15 H 2.140220 2.491631 1.083739 1.818845 0.000000 16 H 1.083077 1.818773 2.142546 2.499368 3.087990 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): 4.3834738 3.8273796 2.4374901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9260674004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.049995 -0.000388 0.007913 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876470620 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.25D-04 Max=5.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.85D-07 Max=4.91D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105600 -0.002482474 0.000593804 2 6 -0.010035131 -0.003743527 0.003817882 3 6 0.000192793 0.002524949 0.000650864 4 1 0.000232237 -0.000165051 -0.000291670 5 6 -0.010154421 0.003896610 0.003834068 6 1 -0.000427314 0.000211811 0.000279382 7 1 0.000237081 0.000162057 -0.000293353 8 1 -0.000450420 -0.000224203 0.000289215 9 1 0.000497377 0.000059248 -0.000622873 10 1 0.000508664 -0.000062611 -0.000636220 11 6 0.010399311 0.002338566 -0.004131184 12 1 -0.000355438 -0.000019427 0.000285884 13 6 0.010506202 -0.002522107 -0.004182701 14 1 -0.000455159 0.000019105 0.000049146 15 1 -0.000366634 0.000021157 0.000301175 16 1 -0.000434749 -0.000014102 0.000056582 ------------------------------------------------------------------- Cartesian Forces: Max 0.010506202 RMS 0.003365542 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 = 0.000023872 at pt 19 Maximum DWI gradient std dev = 0.034115216 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.26121 # 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 -1.237363 -0.706357 -0.277379 2 6 0 -0.399475 -1.418626 0.524047 3 6 0 -1.225366 0.725687 -0.277117 4 1 0 -1.800343 1.232276 -1.052481 5 6 0 -0.375516 1.423515 0.524549 6 1 0 -0.233283 2.489879 0.415083 7 1 0 -1.820795 -1.202926 -1.052931 8 1 0 -0.274404 -2.487014 0.413769 9 1 0 -0.022484 -1.034994 1.466989 10 1 0 -0.005685 1.033335 1.467704 11 6 0 1.511438 -0.689832 -0.263238 12 1 0 1.292931 -1.257453 -1.159881 13 6 0 1.521709 0.667204 -0.262998 14 1 0 2.003610 1.236537 0.522118 15 1 0 1.312568 1.238241 -1.159775 16 1 0 1.983716 -1.266822 0.522046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360760 0.000000 3 C 1.432095 2.433524 0.000000 4 H 2.162412 3.387500 1.090147 0.000000 5 C 2.433562 2.842243 1.360837 2.133947 0.000000 6 H 3.421054 3.913555 2.139099 2.488170 1.081363 7 H 1.090162 2.133901 2.162400 2.435288 3.387546 8 H 2.139092 1.081321 3.420979 4.279194 3.913405 9 H 2.150989 1.085558 2.754783 3.827405 2.656519 10 H 2.754792 2.656629 2.150970 3.100276 1.085614 11 C 2.748887 2.191472 3.081231 3.909641 2.940653 12 H 2.735855 2.392870 3.324746 3.972232 3.578912 13 C 3.082102 2.942970 2.747734 3.461014 2.188995 14 H 3.862376 3.581162 3.365417 4.116970 2.386464 15 H 3.325994 3.581242 2.735490 3.114765 2.391841 16 H 3.365792 2.388022 3.860953 4.800388 3.578253 6 7 8 9 10 6 H 0.000000 7 H 4.279261 0.000000 8 H 4.977063 2.488256 0.000000 9 H 3.684518 3.100342 1.811380 0.000000 10 H 1.811445 3.827414 3.684542 2.068398 0.000000 11 C 3.689815 3.462753 2.622486 2.337891 2.875261 12 H 4.341928 3.116039 2.538648 2.946226 3.719989 13 C 2.619530 3.910717 3.692306 2.876606 2.337159 14 H 2.566323 4.801858 4.366454 3.187113 2.229953 15 H 2.537013 3.973496 4.344197 3.721538 2.946765 16 H 4.363408 4.118123 2.568988 2.229685 3.184762 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 C 1.357074 2.135660 0.000000 14 H 2.137736 3.090983 1.082948 0.000000 15 H 2.135601 2.495771 1.083528 1.818325 0.000000 16 H 1.082883 1.818283 2.137803 2.503438 3.091003 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): 4.3607475 3.7812124 2.4150736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7317523744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000352 0.000002 -0.000119 Rot= 1.000000 0.000002 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540693499 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.39D-05 Max=6.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.21D-07 Max=4.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.62D-08 Max=9.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.51D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023690 -0.003472465 0.000851448 2 6 -0.015321411 -0.005755898 0.005759604 3 6 0.000056357 0.003472318 0.000857688 4 1 0.000273233 -0.000221579 -0.000430032 5 6 -0.015328725 0.006032971 0.005818744 6 1 -0.000833975 0.000411331 0.000505811 7 1 0.000278316 0.000216421 -0.000429367 8 1 -0.000841323 -0.000398085 0.000507341 9 1 0.000634920 0.000044339 -0.000722367 10 1 0.000633147 -0.000053217 -0.000724987 11 6 0.016003085 0.003237698 -0.006340713 12 1 -0.000381623 -0.000083482 0.000285789 13 6 0.016044877 -0.003520581 -0.006385195 14 1 -0.000430768 0.000091318 0.000079063 15 1 -0.000378433 0.000085958 0.000286368 16 1 -0.000431369 -0.000087045 0.000080804 ------------------------------------------------------------------- Cartesian Forces: Max 0.016044877 RMS 0.005112947 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 = 0.000017172 at pt 45 Maximum DWI gradient std dev = 0.020806673 at pt 25 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52245 # 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 -1.237363 -0.710139 -0.276417 2 6 0 -0.416442 -1.424969 0.530253 3 6 0 -1.225325 0.729469 -0.276146 4 1 0 -1.797368 1.229671 -1.058075 5 6 0 -0.392480 1.430158 0.530809 6 1 0 -0.245555 2.495619 0.422166 7 1 0 -1.817762 -1.200380 -1.058513 8 1 0 -0.286776 -2.492559 0.420865 9 1 0 -0.014621 -1.034435 1.459716 10 1 0 0.002163 1.032650 1.460437 11 6 0 1.529148 -0.686158 -0.270236 12 1 0 1.288890 -1.259221 -1.157616 13 6 0 1.539448 0.663221 -0.270038 14 1 0 1.999818 1.238369 0.523464 15 1 0 1.308575 1.240045 -1.157523 16 1 0 1.979894 -1.268608 0.523397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354847 0.000000 3 C 1.439658 2.438478 0.000000 4 H 2.165053 3.387750 1.090343 0.000000 5 C 2.438506 2.855227 1.354906 2.130365 0.000000 6 H 3.427621 3.925799 2.137024 2.490354 1.081017 7 H 1.090355 2.130332 2.165040 2.430137 3.387788 8 H 2.137016 1.080984 3.427559 4.280671 3.925681 9 H 2.148121 1.085301 2.755064 3.826700 2.660801 10 H 2.755068 2.660895 2.148107 3.101617 1.085340 11 C 2.766622 2.229786 3.096959 3.918776 2.968691 12 H 2.731292 2.405106 3.324628 3.966040 3.593125 13 C 3.097877 2.970945 2.765573 3.475084 2.227531 14 H 3.862102 3.596071 3.361533 4.113388 2.399985 15 H 3.325863 3.595354 2.730963 3.107552 2.404205 16 H 3.361895 2.401442 3.860701 4.796891 3.593266 6 7 8 9 10 6 H 0.000000 7 H 4.280731 0.000000 8 H 4.988348 2.490422 0.000000 9 H 3.686614 3.101666 1.810913 0.000000 10 H 1.810980 3.826704 3.686637 2.067154 0.000000 11 C 3.708463 3.476725 2.652976 2.344622 2.877710 12 H 4.353052 3.108789 2.548617 2.932593 3.709790 13 C 2.650107 3.919893 3.710982 2.879100 2.343985 14 H 2.575392 4.798340 4.377083 3.178077 2.216047 15 H 2.547000 3.967299 4.355317 3.711341 2.933162 16 H 4.374047 4.114522 2.578054 2.215767 3.175729 11 12 13 14 15 11 C 0.000000 12 H 1.083314 0.000000 13 C 1.349419 2.132219 0.000000 14 H 2.134313 3.093445 1.082765 0.000000 15 H 2.132180 2.499343 1.083355 1.817564 0.000000 16 H 1.082716 1.817521 2.134361 2.507056 3.093462 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): 4.3353547 3.7315689 2.3908712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979626602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000378 0.000002 -0.000093 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106576025895 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.28D-07 Max=2.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.66D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.82D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.32D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434296 -0.003225795 0.000640546 2 6 -0.017290542 -0.006857247 0.006897722 3 6 -0.000401932 0.003234915 0.000649592 4 1 0.000226441 -0.000236889 -0.000447899 5 6 -0.017283797 0.007162510 0.006952730 6 1 -0.001224542 0.000549914 0.000697649 7 1 0.000231419 0.000232212 -0.000447008 8 1 -0.001233849 -0.000530222 0.000698517 9 1 0.000505191 -0.000061518 -0.000664420 10 1 0.000505666 0.000053713 -0.000664286 11 6 0.018558399 0.002680862 -0.007331792 12 1 -0.000180630 -0.000094027 0.000200473 13 6 0.018605408 -0.003004947 -0.007374892 14 1 -0.000201917 0.000100057 -0.000003483 15 1 -0.000177525 0.000094581 0.000199324 16 1 -0.000203494 -0.000098119 -0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.018605408 RMS 0.005837707 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 = 0.000010749 at pt 45 Maximum DWI gradient std dev = 0.011160735 at pt 47 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78370 # 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 -1.237843 -0.713128 -0.275804 2 6 0 -0.433150 -1.431572 0.536827 3 6 0 -1.225774 0.732468 -0.275525 4 1 0 -1.795296 1.227157 -1.063080 5 6 0 -0.409176 1.437055 0.537433 6 1 0 -0.261035 2.502206 0.430655 7 1 0 -1.815637 -1.197911 -1.063507 8 1 0 -0.302362 -2.498898 0.429359 9 1 0 -0.009483 -1.035373 1.453791 10 1 0 0.007309 1.033507 1.454520 11 6 0 1.547126 -0.683580 -0.277320 12 1 0 1.287903 -1.260724 -1.156459 13 6 0 1.557466 0.660330 -0.277162 14 1 0 1.999189 1.239897 0.523414 15 1 0 1.307632 1.241538 -1.156381 16 1 0 1.979237 -1.270140 0.523355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350578 0.000000 3 C 1.445646 2.443612 0.000000 4 H 2.166856 3.388803 1.090558 0.000000 5 C 2.443630 2.868727 1.350621 2.127682 0.000000 6 H 3.433891 3.938973 2.135740 2.492178 1.080692 7 H 1.090567 2.127660 2.166845 2.425154 3.388833 8 H 2.135732 1.080666 3.433842 4.282489 3.938885 9 H 2.145742 1.085031 2.755932 3.826593 2.666902 10 H 2.755931 2.666979 2.145734 3.102450 1.085062 11 C 2.785126 2.267999 3.113546 3.929392 2.998005 12 H 2.730349 2.420419 3.326775 3.962877 3.609344 13 C 3.114504 3.000197 2.784175 3.489982 2.265954 14 H 3.864121 3.612921 3.360978 4.112814 2.416462 15 H 3.327999 3.611480 2.730056 3.104364 2.419641 16 H 3.361327 2.417820 3.862738 4.795870 3.610210 6 7 8 9 10 6 H 0.000000 7 H 4.282543 0.000000 8 H 5.001275 2.492231 0.000000 9 H 3.691145 3.102483 1.810289 0.000000 10 H 1.810355 3.826593 3.691169 2.068948 0.000000 11 C 3.730939 3.491533 2.686146 2.354471 2.884214 12 H 4.367812 3.105567 2.564534 2.923594 3.704137 13 C 2.683366 3.930550 3.733477 2.885643 2.353926 14 H 2.590490 4.797304 4.391420 3.174463 2.208425 15 H 2.562944 3.964133 4.370070 3.705686 2.924195 16 H 4.388394 4.113930 2.593140 2.208129 3.172122 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 C 1.343950 2.129854 0.000000 14 H 2.131971 3.095320 1.082561 0.000000 15 H 2.129832 2.502340 1.083164 1.816580 0.000000 16 H 1.082521 1.816537 2.132002 2.510116 3.095334 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): 4.3079792 3.6790519 2.3652008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275077876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000403 0.000002 -0.000059 Rot= 1.000000 0.000001 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103392511103 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.26D-06 Max=9.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.42D-07 Max=2.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000817508 -0.002645839 0.000419333 2 6 -0.017526746 -0.007139116 0.007268250 3 6 -0.000794628 0.002660176 0.000427265 4 1 0.000152103 -0.000229547 -0.000407728 5 6 -0.017506496 0.007445509 0.007320642 6 1 -0.001535651 0.000628922 0.000828149 7 1 0.000156787 0.000226024 -0.000406775 8 1 -0.001545177 -0.000603946 0.000828142 9 1 0.000293307 -0.000184389 -0.000528831 10 1 0.000294860 0.000180115 -0.000528333 11 6 0.019233137 0.001921209 -0.007572868 12 1 0.000075913 -0.000088935 0.000088832 13 6 0.019281753 -0.002253073 -0.007611449 14 1 0.000080478 0.000092243 -0.000106676 15 1 0.000079456 0.000085397 0.000087577 16 1 0.000078414 -0.000094752 -0.000105531 ------------------------------------------------------------------- Cartesian Forces: Max 0.019281753 RMS 0.005979523 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 = 0.000006166 at pt 34 Maximum DWI gradient std dev = 0.007656984 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04498 # 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 -1.238668 -0.715480 -0.275410 2 6 0 -0.449587 -1.438214 0.543566 3 6 0 -1.226580 0.734834 -0.275124 4 1 0 -1.794048 1.224747 -1.067459 5 6 0 -0.425591 1.443984 0.544219 6 1 0 -0.279510 2.509413 0.440303 7 1 0 -1.814339 -1.195533 -1.067875 8 1 0 -0.320943 -2.505806 0.439003 9 1 0 -0.006871 -1.037722 1.449267 10 1 0 0.009942 1.035817 1.450007 11 6 0 1.565219 -0.681790 -0.284422 12 1 0 1.289792 -1.262000 -1.156364 13 6 0 1.575600 0.658229 -0.284298 14 1 0 2.001551 1.241168 0.522077 15 1 0 1.309566 1.242759 -1.156300 16 1 0 1.981571 -1.271459 0.522030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347485 0.000000 3 C 1.450365 2.448696 0.000000 4 H 2.168010 3.390330 1.090793 0.000000 5 C 2.448708 2.882298 1.347516 2.125617 0.000000 6 H 3.439792 3.952639 2.134925 2.493499 1.080407 7 H 1.090801 2.125602 2.168001 2.420365 3.390356 8 H 2.134918 1.080386 3.439754 4.284448 3.952577 9 H 2.143753 1.084752 2.757385 3.827098 2.674566 10 H 2.757378 2.674628 2.143747 3.102855 1.084776 11 C 2.804104 2.305903 3.130663 3.941155 3.028017 12 H 2.732742 2.438494 3.331075 3.962561 3.627240 13 C 3.131655 3.030151 2.803242 3.505540 2.304044 14 H 3.868266 3.631478 3.363441 4.115030 2.435703 15 H 3.332291 3.629295 2.732489 3.104937 2.437832 16 H 3.363772 2.436965 3.866898 4.797168 3.628850 6 7 8 9 10 6 H 0.000000 7 H 4.284498 0.000000 8 H 5.015391 2.493538 0.000000 9 H 3.697906 3.102877 1.809571 0.000000 10 H 1.809632 3.827094 3.697933 2.073607 0.000000 11 C 3.756598 3.507013 2.721762 2.367242 2.894357 12 H 4.385842 3.106104 2.585869 2.919067 3.702857 13 C 2.719074 3.942348 3.759143 2.895809 2.366785 14 H 2.611202 4.798591 4.409160 3.175969 2.206747 15 H 2.584321 3.963820 4.388085 3.704400 2.919706 16 H 4.406151 4.116126 2.613824 2.206423 3.173639 11 12 13 14 15 11 C 0.000000 12 H 1.082952 0.000000 13 C 1.340059 2.128254 0.000000 14 H 2.130397 3.096710 1.082356 0.000000 15 H 2.128243 2.504837 1.082976 1.815433 0.000000 16 H 1.082324 1.815393 2.130417 2.512706 3.096721 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): 4.2798077 3.6247489 2.3386563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9303992141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000422 0.000003 -0.000025 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100211614674 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=8.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.74D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001069537 -0.002047546 0.000273386 2 6 -0.016877559 -0.006900355 0.007140724 3 6 -0.001055446 0.002065427 0.000280606 4 1 0.000079783 -0.000212708 -0.000345536 5 6 -0.016849840 0.007192802 0.007187911 6 1 -0.001747478 0.000653835 0.000895890 7 1 0.000084087 0.000210412 -0.000344673 8 1 -0.001756549 -0.000625190 0.000895260 9 1 0.000086535 -0.000290648 -0.000378361 10 1 0.000089246 0.000289785 -0.000377469 11 6 0.018843338 0.001285226 -0.007385603 12 1 0.000307657 -0.000077713 -0.000013844 13 6 0.018889712 -0.001607627 -0.007418588 14 1 0.000333552 0.000078692 -0.000197924 15 1 0.000311255 0.000070664 -0.000015202 16 1 0.000331244 -0.000085055 -0.000196576 ------------------------------------------------------------------- Cartesian Forces: Max 0.018889712 RMS 0.005804533 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= -0.0001455609 Current lowest Hessian eigenvalue = 0.0000209258 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005491711 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 1.30629 # 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 -1.239748 -0.717330 -0.275135 2 6 0 -0.465765 -1.444743 0.550334 3 6 0 -1.227648 0.736702 -0.274842 4 1 0 -1.793514 1.222435 -1.071233 5 6 0 -0.441740 1.450792 0.551030 6 1 0 -0.300622 2.517005 0.450823 7 1 0 -1.813757 -1.193240 -1.071639 8 1 0 -0.342157 -2.513054 0.449514 9 1 0 -0.006458 -1.041318 1.446072 10 1 0 0.010390 1.039412 1.446826 11 6 0 1.583336 -0.680547 -0.291497 12 1 0 1.294216 -1.263086 -1.157218 13 6 0 1.593756 0.656677 -0.291402 14 1 0 2.006585 1.242224 0.519628 15 1 0 1.314033 1.243751 -1.157170 16 1 0 1.986575 -1.272606 0.519597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345205 0.000000 3 C 1.454083 2.453586 0.000000 4 H 2.168668 3.392084 1.091045 0.000000 5 C 2.453593 2.895634 1.345228 2.123953 0.000000 6 H 3.445272 3.966437 2.134348 2.494252 1.080170 7 H 1.091052 2.123942 2.168660 2.415760 3.392107 8 H 2.134341 1.080154 3.445243 4.286372 3.966396 9 H 2.142085 1.084464 2.759385 3.828182 2.683502 10 H 2.759372 2.683551 2.142080 3.102932 1.084483 11 C 2.823371 2.343392 3.148095 3.953788 3.058331 12 H 2.738045 2.458915 3.337295 3.964755 3.646476 13 C 3.149112 3.060411 2.822587 3.521621 2.341699 14 H 3.874297 3.651472 3.368531 4.119707 2.457394 15 H 3.338506 3.648458 2.737836 3.108808 2.458364 16 H 3.368841 2.458566 3.872942 4.800525 3.648917 6 7 8 9 10 6 H 0.000000 7 H 4.286419 0.000000 8 H 5.030231 2.494278 0.000000 9 H 3.706577 3.102947 1.808820 0.000000 10 H 1.808876 3.828173 3.706607 2.080798 0.000000 11 C 3.784795 3.523026 2.759475 2.382592 2.907607 12 H 4.406630 3.109935 2.611843 2.918570 3.705502 13 C 2.756880 3.955011 3.787336 2.909070 2.382220 14 H 2.636856 4.801940 4.429855 3.182012 2.210345 15 H 2.610350 3.966020 4.408853 3.707035 2.919252 16 H 4.426867 4.120783 2.639434 2.209984 3.179699 11 12 13 14 15 11 C 0.000000 12 H 1.082781 0.000000 13 C 1.337265 2.127170 0.000000 14 H 2.129345 3.097718 1.082157 0.000000 15 H 2.127166 2.506915 1.082799 1.814189 0.000000 16 H 1.082131 1.814155 2.129356 2.514909 3.097726 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): 4.2517067 3.5694851 2.3116750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152054892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000436 0.000003 0.000005 Rot= 1.000000 0.000001 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971507942681E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.94D-06 Max=6.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.46D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212395 -0.001539092 0.000203209 2 6 -0.015801983 -0.006372424 0.006727268 3 6 -0.001205061 0.001558983 0.000209934 4 1 0.000020878 -0.000192843 -0.000281220 5 6 -0.015770774 0.006643893 0.006768205 6 1 -0.001860531 0.000636720 0.000909660 7 1 0.000024792 0.000191620 -0.000280525 8 1 -0.001868685 -0.000606063 0.000908620 9 1 -0.000079562 -0.000366945 -0.000243113 10 1 -0.000075932 0.000368812 -0.000241940 11 6 0.017884487 0.000832488 -0.006968222 12 1 0.000482498 -0.000065319 -0.000094313 13 6 0.017925478 -0.001136300 -0.006995470 14 1 0.000526592 0.000064658 -0.000263897 15 1 0.000485943 0.000055721 -0.000095700 16 1 0.000524254 -0.000073911 -0.000262496 ------------------------------------------------------------------- Cartesian Forces: Max 0.017925478 RMS 0.005465616 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004118597 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # 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 -1.241028 -0.718788 -0.274908 2 6 0 -0.481707 -1.451061 0.557046 3 6 0 -1.228921 0.738181 -0.274608 4 1 0 -1.793574 1.220209 -1.074466 5 6 0 -0.457649 1.457383 0.557782 6 1 0 -0.323931 2.524761 0.461930 7 1 0 -1.813771 -1.191022 -1.074864 8 1 0 -0.365562 -2.520429 0.460607 9 1 0 -0.007876 -1.045957 1.444062 10 1 0 0.009018 1.044080 1.444832 11 6 0 1.601435 -0.679677 -0.298517 12 1 0 1.300767 -1.264014 -1.158882 13 6 0 1.611892 0.655501 -0.298449 14 1 0 2.013914 1.243103 0.516266 15 1 0 1.320627 1.244553 -1.158850 16 1 0 1.993874 -1.273611 0.516251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 1.457020 2.458203 0.000000 4 H 2.168943 3.393893 1.091310 0.000000 5 C 2.458206 2.908544 1.343497 2.122542 0.000000 6 H 3.450306 3.980088 2.133861 2.494439 1.079983 7 H 1.091316 2.122533 2.168937 2.411316 3.393914 8 H 2.133853 1.079971 3.450285 4.288128 3.980065 9 H 2.140691 1.084169 2.761870 3.829779 2.693418 10 H 2.761852 2.693456 2.140687 3.102777 1.084184 11 C 2.842829 2.380441 3.165724 3.967083 3.088706 12 H 2.745797 2.481251 3.345153 3.969060 3.666738 13 C 3.166761 3.090734 2.842116 3.538121 2.378896 14 H 3.881961 3.672643 3.375857 4.126490 2.481182 15 H 3.346362 3.668657 2.745632 3.115439 2.480804 16 H 3.376144 2.482268 3.880615 4.805651 3.670153 6 7 8 9 10 6 H 0.000000 7 H 4.288171 0.000000 8 H 5.045362 2.494454 0.000000 9 H 3.716786 3.102787 1.808090 0.000000 10 H 1.808139 3.829766 3.716818 2.090106 0.000000 11 C 3.814936 3.539466 2.798877 2.400130 2.923422 12 H 4.429615 3.116526 2.641586 2.921543 3.711501 13 C 2.796376 3.968329 3.817463 2.924885 2.399838 14 H 2.666668 4.807061 4.452996 3.191902 2.218435 15 H 2.640158 3.970332 4.431813 3.713019 2.922271 16 H 4.450034 4.127545 2.669193 2.218032 3.189609 11 12 13 14 15 11 C 0.000000 12 H 1.082626 0.000000 13 C 1.335219 2.126425 0.000000 14 H 2.128637 3.098441 1.081969 0.000000 15 H 2.126426 2.508646 1.082639 1.812915 0.000000 16 H 1.081949 1.812887 2.128643 2.516794 3.098447 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): 4.2242541 3.5138344 2.2845519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885837596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000444 0.000003 0.000029 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942720725786E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.25D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.99D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285821 -0.001137587 0.000184044 2 6 -0.014541365 -0.005712781 0.006174080 3 6 -0.001283186 0.001158492 0.000190364 4 1 -0.000022276 -0.000172824 -0.000224011 5 6 -0.014509299 0.005960523 0.006208658 6 1 -0.001886925 0.000590572 0.000882382 7 1 -0.000018732 0.000172448 -0.000223513 8 1 -0.001893921 -0.000559372 0.000881116 9 1 -0.000198831 -0.000411773 -0.000133948 10 1 -0.000194566 0.000415569 -0.000132611 11 6 0.016646584 0.000528577 -0.006438366 12 1 0.000596583 -0.000053608 -0.000150388 13 6 0.016680753 -0.000809540 -0.006460296 14 1 0.000656736 0.000051828 -0.000303552 15 1 0.000599720 0.000042452 -0.000151739 16 1 0.000654545 -0.000062978 -0.000302218 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680753 RMS 0.005049922 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252645 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 1.82897 # 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 -1.242485 -0.719940 -0.274682 2 6 0 -0.497442 -1.457116 0.563660 3 6 0 -1.230376 0.739356 -0.274375 4 1 0 -1.794116 1.218055 -1.077244 5 6 0 -0.473349 1.463706 0.564431 6 1 0 -0.348974 2.532491 0.473372 7 1 0 -1.814268 -1.188868 -1.077635 8 1 0 -0.390696 -2.527748 0.472031 9 1 0 -0.010799 -1.051428 1.443073 10 1 0 0.006154 1.049606 1.443862 11 6 0 1.619510 -0.679063 -0.305472 12 1 0 1.309056 -1.264812 -1.161215 13 6 0 1.630000 0.654584 -0.305426 14 1 0 2.023186 1.243834 0.512176 15 1 0 1.328957 1.245198 -1.161200 16 1 0 2.003118 -1.274498 0.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342138 0.000000 3 C 1.459346 2.462516 0.000000 4 H 2.168922 3.395654 1.091583 0.000000 5 C 2.462517 2.920921 1.342151 2.121289 0.000000 6 H 3.454888 3.993390 2.133384 2.494110 1.079844 7 H 1.091587 2.121281 2.168918 2.407007 3.395673 8 H 2.133377 1.079835 3.454874 4.289625 3.993379 9 H 2.139537 1.083869 2.764761 3.831810 2.704046 10 H 2.764739 2.704074 2.139532 3.102469 1.083881 11 C 2.862453 2.417074 3.183510 3.980896 3.119014 12 H 2.755573 2.505116 3.354384 3.975091 3.687768 13 C 3.184561 3.120993 2.861801 3.554965 2.415659 14 H 3.891035 3.694773 3.385089 4.135059 2.506743 15 H 3.355591 3.689631 2.755453 3.124319 2.504767 16 H 3.385353 2.507748 3.889699 4.812282 3.692340 6 7 8 9 10 6 H 0.000000 7 H 4.289665 0.000000 8 H 5.060412 2.494117 0.000000 9 H 3.728158 3.102476 1.807419 0.000000 10 H 1.807461 3.831794 3.728191 2.101103 0.000000 11 C 3.846507 3.556258 2.839556 2.419499 2.941324 12 H 4.454262 3.125364 2.674258 2.927433 3.720283 13 C 2.837147 3.982161 3.849011 2.942779 2.419282 14 H 2.699868 4.813687 4.478087 3.204979 2.230287 15 H 2.672902 3.976371 4.456430 3.721784 2.928209 16 H 4.475155 4.136093 2.702331 2.229840 3.202711 11 12 13 14 15 11 C 0.000000 12 H 1.082487 0.000000 13 C 1.333688 2.125902 0.000000 14 H 2.128153 3.098955 1.081796 0.000000 15 H 2.125905 2.510089 1.082497 1.811668 0.000000 16 H 1.081780 1.811645 2.128156 2.518411 3.098959 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): 4.1978015 3.4581586 2.2574667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552818300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000445 0.000003 0.000046 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916066268515E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.74D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.89D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.72D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321177 -0.000831612 0.000193368 2 6 -0.013224124 -0.005015880 0.005569581 3 6 -0.001321571 0.000852985 0.000199294 4 1 -0.000051189 -0.000153709 -0.000176926 5 6 -0.013192926 0.005239447 0.005598239 6 1 -0.001843416 0.000526851 0.000826926 7 1 -0.000047992 0.000153954 -0.000176621 8 1 -0.001849171 -0.000496343 0.000825573 9 1 -0.000277702 -0.000428943 -0.000051312 10 1 -0.000273072 0.000433984 -0.000049931 11 6 0.015295714 0.000328433 -0.005864319 12 1 0.000658497 -0.000043216 -0.000184875 13 6 0.015322919 -0.000585069 -0.005881613 14 1 0.000732951 0.000040520 -0.000321219 15 1 0.000661223 0.000031328 -0.000186135 16 1 0.000731035 -0.000052731 -0.000320029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015322919 RMS 0.004606720 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727837 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 2.09034 # 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 -1.244120 -0.720850 -0.274427 2 6 0 -0.513001 -1.462878 0.570154 3 6 0 -1.232013 0.740292 -0.274113 4 1 0 -1.795041 1.215963 -1.079652 5 6 0 -0.488870 1.469730 0.570958 6 1 0 -0.375300 2.540038 0.484933 7 1 0 -1.815149 -1.186769 -1.080039 8 1 0 -0.417104 -2.534862 0.483573 9 1 0 -0.014972 -1.057530 1.442957 10 1 0 0.002047 1.055782 1.443765 11 6 0 1.637579 -0.678629 -0.312358 12 1 0 1.318750 -1.265500 -1.164091 13 6 0 1.648096 0.653847 -0.312331 14 1 0 2.034107 1.244435 0.507514 15 1 0 1.338690 1.245712 -1.164092 16 1 0 2.014013 -1.275280 0.507532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341066 0.000000 3 C 1.461192 2.466520 0.000000 4 H 2.168674 3.397304 1.091860 0.000000 5 C 2.466519 2.932707 1.341076 2.120140 0.000000 6 H 3.459026 4.006190 2.132884 2.493345 1.079749 7 H 1.091864 2.120133 2.168670 2.402816 3.397322 8 H 2.132877 1.079742 3.459017 4.290813 4.006188 9 H 2.138589 1.083570 2.767974 3.834184 2.715143 10 H 2.767948 2.715164 2.138584 3.102067 1.083579 11 C 2.882258 2.453338 3.201462 3.995134 3.149203 12 H 2.767029 2.530193 3.364767 3.982523 3.709363 13 C 3.202522 3.151134 2.881660 3.572108 2.452038 14 H 3.901352 3.717691 3.395974 4.145152 2.533811 15 H 3.365973 3.711176 2.766953 3.135010 2.529933 16 H 3.396216 2.534741 3.900024 4.820201 3.715310 6 7 8 9 10 6 H 0.000000 7 H 4.290850 0.000000 8 H 5.075073 2.493345 0.000000 9 H 3.740340 3.102071 1.806831 0.000000 10 H 1.806866 3.834166 3.740372 2.113381 0.000000 11 C 3.879068 3.573355 2.881116 2.440414 2.960931 12 H 4.480090 3.136014 2.709108 2.935773 3.731350 13 C 2.878799 3.996412 3.881544 2.962371 2.440267 14 H 2.735752 4.821602 4.504674 3.220686 2.245311 15 H 2.707827 3.983808 4.482226 3.732831 2.936597 16 H 4.501775 4.146166 2.738147 2.244820 3.218445 11 12 13 14 15 11 C 0.000000 12 H 1.082367 0.000000 13 C 1.332517 2.125525 0.000000 14 H 2.127816 3.099318 1.081639 0.000000 15 H 2.125529 2.511292 1.082374 1.810490 0.000000 16 H 1.081626 1.810472 2.127816 2.519795 3.099321 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): 4.1725522 3.4026659 2.2305187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6185277085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000439 0.000003 0.000056 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891676400767E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.34D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=8.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.75D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.44D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.69D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338372 -0.000603244 0.000215904 2 6 -0.011918835 -0.004333322 0.004963084 3 6 -0.001340564 0.000624821 0.000221400 4 1 -0.000068632 -0.000135760 -0.000139899 5 6 -0.011889641 0.004533413 0.004986529 6 1 -0.001747332 0.000454748 0.000754153 7 1 -0.000065755 0.000136424 -0.000139763 8 1 -0.001751873 -0.000425832 0.000752813 9 1 -0.000326032 -0.000423953 0.000008804 10 1 -0.000321279 0.000429721 0.000010138 11 6 0.013925714 0.000197037 -0.005285117 12 1 0.000680313 -0.000034325 -0.000202189 13 6 0.013946547 -0.000429416 -0.005298525 14 1 0.000767367 0.000030725 -0.000322511 15 1 0.000682579 0.000022320 -0.000203320 16 1 0.000765796 -0.000043358 -0.000321501 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946547 RMS 0.004163464 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002443458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.35171 # 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 -1.245952 -0.721569 -0.274121 2 6 0 -0.528409 -1.468329 0.576523 3 6 0 -1.233849 0.741040 -0.273800 4 1 0 -1.796270 1.213929 -1.081774 5 6 0 -0.504240 1.475440 0.577356 6 1 0 -0.402477 2.547274 0.496440 7 1 0 -1.816333 -1.184721 -1.082160 8 1 0 -0.444353 -2.541651 0.495058 9 1 0 -0.020224 -1.064073 1.443593 10 1 0 -0.003130 1.062417 1.444421 11 6 0 1.655668 -0.678323 -0.319177 12 1 0 1.329583 -1.266096 -1.167401 13 6 0 1.666208 0.653240 -0.319166 14 1 0 2.046450 1.244919 0.502401 15 1 0 1.349557 1.246118 -1.167418 16 1 0 2.026334 -1.275967 0.502434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340192 0.000000 3 C 1.462659 2.470225 0.000000 4 H 2.168250 3.398814 1.092138 0.000000 5 C 2.470222 2.943868 1.340200 2.119066 0.000000 6 H 3.462737 4.018376 2.132353 2.492233 1.079691 7 H 1.092141 2.119060 2.168247 2.398735 3.398829 8 H 2.132346 1.079686 3.462732 4.291674 4.018380 9 H 2.137816 1.083275 2.771418 3.836810 2.726493 10 H 2.771390 2.726508 2.137811 3.101608 1.083283 11 C 2.902292 2.489293 3.219620 4.009744 3.179256 12 H 2.779900 2.556229 3.376138 3.991092 3.731368 13 C 3.220684 3.181141 2.901741 3.589526 2.488094 14 H 3.912796 3.741271 3.408334 4.156569 2.562182 15 H 3.377342 3.733137 2.779864 3.147157 2.556049 16 H 3.408556 2.563046 3.911477 4.829244 3.738938 6 7 8 9 10 6 H 0.000000 7 H 4.291708 0.000000 8 H 5.089098 2.492229 0.000000 9 H 3.753005 3.101611 1.806334 0.000000 10 H 1.806363 3.836790 3.753036 2.126559 0.000000 11 C 3.912246 3.590734 2.923194 2.462676 2.981957 12 H 4.506683 3.148123 2.745480 2.946198 3.744291 13 C 2.920965 4.011029 3.914685 2.983377 2.462591 14 H 2.773699 4.830640 4.532358 3.238585 2.263070 15 H 2.744277 3.992381 4.508784 3.745752 2.947068 16 H 4.529496 4.157566 2.776024 2.262538 3.236372 11 12 13 14 15 11 C 0.000000 12 H 1.082263 0.000000 13 C 1.331604 2.125246 0.000000 14 H 2.127572 3.099570 1.081499 0.000000 15 H 2.125250 2.512293 1.082268 1.809408 0.000000 16 H 1.081489 1.809395 2.127571 2.520967 3.099572 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): 4.1486230 3.3474607 2.2037568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2804483258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000425 0.000003 0.000060 Rot= 1.000000 0.000001 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869572701829E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.04D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.29D-08 Max=2.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348526 -0.000435181 0.000242250 2 6 -0.010661794 -0.003690496 0.004380554 3 6 -0.001351653 0.000456883 0.000247298 4 1 -0.000077423 -0.000118934 -0.000111567 5 6 -0.010635377 0.003868362 0.004399534 6 1 -0.001614515 0.000381093 0.000672420 7 1 -0.000074849 0.000119857 -0.000111571 8 1 -0.001617935 -0.000354395 0.000671160 9 1 -0.000352904 -0.000402351 0.000051453 10 1 -0.000348229 0.000408485 0.000052690 11 6 0.012588895 0.000110668 -0.004722671 12 1 0.000673471 -0.000026923 -0.000206662 13 6 0.012604274 -0.000319702 -0.004732912 14 1 0.000771249 0.000022403 -0.000312577 15 1 0.000675272 0.000015228 -0.000207645 16 1 0.000770041 -0.000034998 -0.000311754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604274 RMS 0.003735159 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002328346 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.61310 # 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 -1.248012 -0.722137 -0.273750 2 6 0 -0.543685 -1.473457 0.582765 3 6 0 -1.235914 0.741641 -0.273421 4 1 0 -1.797735 1.211955 -1.083686 5 6 0 -0.519479 1.480821 0.583624 6 1 0 -0.430099 2.554100 0.507746 7 1 0 -1.817754 -1.182728 -1.084072 8 1 0 -0.472038 -2.548022 0.506342 9 1 0 -0.026455 -1.070880 1.444896 10 1 0 -0.009280 1.069332 1.445745 11 6 0 1.673811 -0.678111 -0.325932 12 1 0 1.341350 -1.266615 -1.171054 13 6 0 1.684371 0.652728 -0.325934 14 1 0 2.060048 1.245297 0.496928 15 1 0 1.361353 1.246432 -1.171086 16 1 0 2.039915 -1.276566 0.496974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339468 0.000000 3 C 1.463828 2.473640 0.000000 4 H 2.167695 3.400167 1.092413 0.000000 5 C 2.473636 2.954377 1.339475 2.118053 0.000000 6 H 3.466041 4.029856 2.131799 2.490871 1.079663 7 H 1.092416 2.118047 2.167693 2.394767 3.400180 8 H 2.131792 1.079660 3.466038 4.292213 4.029864 9 H 2.137187 1.082989 2.775003 3.839596 2.737890 10 H 2.774974 2.737901 2.137182 3.101118 1.082995 11 C 2.922621 2.524994 3.238048 4.024695 3.209175 12 H 2.793995 2.583026 3.388381 4.000599 3.753663 13 C 3.239112 3.211017 2.922109 3.607212 2.523884 14 H 3.925303 3.765424 3.422057 4.169166 2.591708 15 H 3.389582 3.755391 2.793995 3.160485 2.582920 16 H 3.422261 2.592511 3.923994 4.839296 3.763136 6 7 8 9 10 6 H 0.000000 7 H 4.292244 0.000000 8 H 5.102295 2.490863 0.000000 9 H 3.765854 3.101120 1.805928 0.000000 10 H 1.805953 3.839575 3.765883 2.140282 0.000000 11 C 3.945712 3.608385 2.965454 2.486163 3.004196 12 H 4.533681 3.161415 2.782812 2.958446 3.758788 13 C 2.963312 4.025985 3.948112 3.005593 2.486134 14 H 2.813168 4.840684 4.560792 3.258346 2.283274 15 H 2.781685 4.001889 4.535744 3.760228 2.959359 16 H 4.557970 4.170147 2.815421 2.282706 3.256165 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 C 1.330881 2.125033 0.000000 14 H 2.127387 3.099741 1.081376 0.000000 15 H 2.125037 2.513127 1.082177 1.808437 0.000000 16 H 1.081367 1.808428 2.127385 2.521944 3.099741 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): 4.1260863 3.2925829 2.1772001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9424252605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000403 0.000003 0.000059 Rot= 1.000000 0.000001 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849706894351E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.23D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356756 -0.000312747 0.000266872 2 6 -0.009471828 -0.003098159 0.003834856 3 6 -0.001360285 0.000334531 0.000271423 4 1 -0.000080110 -0.000103092 -0.000090270 5 6 -0.009448639 0.003255358 0.003850163 6 1 -0.001458581 0.000310639 0.000587816 7 1 -0.000077821 0.000104147 -0.000090378 8 1 -0.001461017 -0.000286570 0.000586662 9 1 -0.000365163 -0.000368994 0.000081207 10 1 -0.000360752 0.000375268 0.000082282 11 6 0.011313862 0.000053966 -0.004188896 12 1 0.000647236 -0.000020915 -0.000201997 13 6 0.011324784 -0.000240997 -0.004196615 14 1 0.000753664 0.000015513 -0.000295477 15 1 0.000648603 0.000009805 -0.000202821 16 1 0.000752801 -0.000027752 -0.000294827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324784 RMS 0.003329802 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002322393 at pt 71 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.87448 # 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 -1.250341 -0.722584 -0.273302 2 6 0 -0.558842 -1.478242 0.588880 3 6 0 -1.238249 0.742126 -0.272967 4 1 0 -1.799386 1.210048 -1.085451 5 6 0 -0.534600 1.485858 0.589763 6 1 0 -0.457783 2.560436 0.518730 7 1 0 -1.819362 -1.180798 -1.085840 8 1 0 -0.499776 -2.553903 0.517304 9 1 0 -0.033621 -1.077781 1.446813 10 1 0 -0.016362 1.076356 1.447681 11 6 0 1.692046 -0.677971 -0.332625 12 1 0 1.353894 -1.267069 -1.174973 13 6 0 1.702620 0.652287 -0.332639 14 1 0 2.074783 1.245576 0.491160 15 1 0 1.373922 1.246672 -1.175019 16 1 0 2.054637 -1.277084 0.491218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338861 0.000000 3 C 1.464760 2.476774 0.000000 4 H 2.167049 3.401358 1.092683 0.000000 5 C 2.476769 2.964200 1.338866 2.117097 0.000000 6 H 3.468960 4.040552 2.131235 2.489347 1.079659 7 H 1.092686 2.117091 2.167047 2.390929 3.401370 8 H 2.131229 1.079656 3.468959 4.292451 4.040561 9 H 2.136673 1.082717 2.778639 3.842454 2.749139 10 H 2.778610 2.749145 2.136667 3.100614 1.082722 11 C 2.943324 2.560490 3.256818 4.039983 3.238968 12 H 2.809184 2.610428 3.401424 4.010897 3.776150 13 C 3.257878 3.240766 2.942846 3.625172 2.559457 14 H 3.938846 3.790082 3.437082 4.182840 2.622277 15 H 3.402619 3.777840 2.809217 3.174783 2.610387 16 H 3.437272 2.623028 3.937548 4.850279 3.787837 6 7 8 9 10 6 H 0.000000 7 H 4.292479 0.000000 8 H 5.114512 2.489337 0.000000 9 H 3.778608 3.100616 1.805609 0.000000 10 H 1.805629 3.842432 3.778634 2.154207 0.000000 11 C 3.979177 3.626315 3.007588 2.510812 3.027510 12 H 4.560767 3.175680 2.820609 2.972337 3.774594 13 C 3.005529 4.041271 3.981533 3.028881 2.510832 14 H 2.853684 4.851658 4.589671 3.279730 2.305745 15 H 2.819557 4.012184 4.562792 3.776011 2.973290 16 H 4.586891 4.183808 2.855866 2.305147 3.277581 11 12 13 14 15 11 C 0.000000 12 H 1.082097 0.000000 13 C 1.330300 2.124868 0.000000 14 H 2.127238 3.099849 1.081269 0.000000 15 H 2.124871 2.513820 1.082099 1.807584 0.000000 16 H 1.081262 1.807577 2.127235 2.522740 3.099849 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): 4.1049973 3.2380343 2.1508525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6053677056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000373 0.000003 0.000053 Rot= 1.000000 0.000001 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831985541882E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.18D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364523 -0.000224114 0.000286429 2 6 -0.008358333 -0.002559757 0.003331917 3 6 -0.001368102 0.000246007 0.000290504 4 1 -0.000078711 -0.000088128 -0.000074333 5 6 -0.008338671 0.002697861 0.003344187 6 1 -0.001290828 0.000246479 0.000504670 7 1 -0.000076691 0.000089226 -0.000074514 8 1 -0.001292433 -0.000225229 0.000503639 9 1 -0.000367381 -0.000327943 0.000101482 10 1 -0.000363365 0.000334200 0.000102391 11 6 0.010115579 0.000017040 -0.003689959 12 1 0.000608598 -0.000016134 -0.000191105 13 6 0.010122981 -0.000183620 -0.003695702 14 1 0.000721433 0.000009989 -0.000274162 15 1 0.000609579 0.000005779 -0.000191781 16 1 0.000720869 -0.000021654 -0.000273666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122981 RMS 0.002951477 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002374328 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.13586 # 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 -1.252989 -0.722935 -0.272772 2 6 0 -0.573883 -1.482664 0.594869 3 6 0 -1.240904 0.742519 -0.272429 4 1 0 -1.801187 1.208222 -1.087125 5 6 0 -0.549607 1.490529 0.595773 6 1 0 -0.485171 2.566224 0.529292 7 1 0 -1.821120 -1.178947 -1.087519 8 1 0 -0.527208 -2.559240 0.527844 9 1 0 -0.041713 -1.084609 1.449309 10 1 0 -0.024370 1.083321 1.450196 11 6 0 1.710409 -0.677886 -0.339259 12 1 0 1.367096 -1.267471 -1.179092 13 6 0 1.720993 0.651900 -0.339282 14 1 0 2.090569 1.245764 0.485146 15 1 0 1.387143 1.246849 -1.179150 16 1 0 2.070414 -1.277528 0.485215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338347 0.000000 3 C 1.465503 2.479629 0.000000 4 H 2.166347 3.402389 1.092944 0.000000 5 C 2.479624 2.973292 1.338352 2.116198 0.000000 6 H 3.471514 4.050391 2.130678 2.487744 1.079672 7 H 1.092947 2.116193 2.166345 2.387252 3.402399 8 H 2.130672 1.079670 3.471514 4.292426 4.050401 9 H 2.136249 1.082461 2.782236 3.845299 2.760039 10 H 2.782208 2.760042 2.136244 3.100110 1.082466 11 C 2.964486 2.595815 3.276013 4.055615 3.268636 12 H 2.825382 2.638304 3.415225 4.021881 3.798744 13 C 3.277066 3.270392 2.964037 3.643421 2.594850 14 H 3.953428 3.815189 3.453388 4.197525 2.653804 15 H 3.416411 3.800396 2.825442 3.189892 2.638320 16 H 3.453567 2.654508 3.952143 4.862150 3.812987 6 7 8 9 10 6 H 0.000000 7 H 4.292451 0.000000 8 H 5.125637 2.487733 0.000000 9 H 3.790998 3.100111 1.805365 0.000000 10 H 1.805382 3.845278 3.791020 2.167999 0.000000 11 C 4.012381 3.644537 3.049310 2.536598 3.051795 12 H 4.587666 3.190759 2.858441 2.987754 3.791511 13 C 3.047329 4.056898 4.014690 3.053138 2.536661 14 H 2.894823 4.863518 4.618727 3.302556 2.330381 15 H 2.857461 4.023162 4.589649 3.792904 2.988740 16 H 4.615992 4.198481 2.896936 2.329758 3.300441 11 12 13 14 15 11 C 0.000000 12 H 1.082032 0.000000 13 C 1.329828 2.124737 0.000000 14 H 2.127110 3.099912 1.081177 0.000000 15 H 2.124740 2.514399 1.082033 1.806845 0.000000 16 H 1.081171 1.806841 2.127107 2.523373 3.099911 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): 4.0854105 3.1837994 2.1247129 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2699181373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000335 0.000003 0.000045 Rot= 1.000000 0.000001 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816285838922E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.60D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.56D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.13D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370860 -0.000160100 0.000298953 2 6 -0.007325780 -0.002075524 0.002873970 3 6 -0.001374311 0.000182097 0.000302560 4 1 -0.000074879 -0.000073989 -0.000062270 5 6 -0.007309758 0.002196133 0.002883760 6 1 -0.001120429 0.000190366 0.000426068 7 1 -0.000073121 0.000075073 -0.000062500 8 1 -0.001121362 -0.000171979 0.000425164 9 1 -0.000362302 -0.000282528 0.000114585 10 1 -0.000358779 0.000288654 0.000115333 11 6 0.009001086 -0.000006527 -0.003228711 12 1 0.000562640 -0.000012385 -0.000176217 13 6 0.009005791 -0.000141214 -0.003232927 14 1 0.000679544 0.000005719 -0.000250693 15 1 0.000563297 0.000002873 -0.000176755 16 1 0.000679226 -0.000016672 -0.000250321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009005791 RMS 0.002602081 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 = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.002442838 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.39725 # 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 -1.256011 -0.723207 -0.272154 2 6 0 -0.588802 -1.486694 0.600729 3 6 0 -1.243933 0.742839 -0.271804 4 1 0 -1.803117 1.206500 -1.088750 5 6 0 -0.564495 1.494803 0.601653 6 1 0 -0.511931 2.571418 0.539351 7 1 0 -1.823008 -1.177196 -1.089150 8 1 0 -0.554001 -2.563995 0.537881 9 1 0 -0.050738 -1.091194 1.452363 10 1 0 -0.033312 1.090058 1.453267 11 6 0 1.728933 -0.677845 -0.345831 12 1 0 1.380863 -1.267830 -1.183351 13 6 0 1.739524 0.651556 -0.345862 14 1 0 2.107342 1.245872 0.478926 15 1 0 1.400925 1.246975 -1.183420 16 1 0 2.087183 -1.277906 0.479003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337910 0.000000 3 C 1.466095 2.482202 0.000000 4 H 2.165623 3.403262 1.093192 0.000000 5 C 2.482197 2.981596 1.337914 2.115364 0.000000 6 H 3.473722 4.059303 2.130141 2.486137 1.079696 7 H 1.093195 2.115359 2.165621 2.383779 3.403270 8 H 2.130135 1.079694 3.473723 4.292185 4.059313 9 H 2.135897 1.082226 2.785703 3.848050 2.770385 10 H 2.785677 2.770386 2.135892 3.099616 1.082229 11 C 2.986197 2.630990 3.295718 4.071616 3.298172 12 H 2.842534 2.666538 3.429761 4.033483 3.821360 13 C 3.296760 3.299886 2.985772 3.661987 2.630086 14 H 3.969072 3.840696 3.470977 4.213176 2.686213 15 H 3.430937 3.822976 2.842617 3.205696 2.666604 16 H 3.471148 2.686876 3.967802 4.874890 3.838535 6 7 8 9 10 6 H 0.000000 7 H 4.292207 0.000000 8 H 5.135585 2.486126 0.000000 9 H 3.802764 3.099617 1.805185 0.000000 10 H 1.805199 3.848030 3.802782 2.181322 0.000000 11 C 4.045087 3.663080 3.090355 2.563510 3.076969 12 H 4.614130 3.206537 2.895925 3.004607 3.809367 13 C 3.088450 4.072891 4.047348 3.078283 2.563609 14 H 2.936208 4.876245 4.647721 3.326675 2.357120 15 H 2.895014 4.034753 4.616070 3.810735 3.005623 16 H 4.645032 4.214123 2.938255 2.356479 3.324596 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 C 1.329443 2.124633 0.000000 14 H 2.126994 3.099940 1.081100 0.000000 15 H 2.124635 2.514884 1.081977 1.806217 0.000000 16 H 1.081095 1.806214 2.126991 2.523858 3.099939 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): 4.0673868 3.1298603 2.0987814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9365972532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000289 0.000002 0.000035 Rot= 1.000000 0.000001 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802466152369E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.08D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373355 -0.000113826 0.000303386 2 6 -0.006376105 -0.001644757 0.002461246 3 6 -0.001376589 0.000135879 0.000306557 4 1 -0.000069967 -0.000060711 -0.000052815 5 6 -0.006363681 0.001749431 0.002469030 6 1 -0.000954704 0.000143025 0.000354192 7 1 -0.000068456 0.000061750 -0.000053070 8 1 -0.000955118 -0.000127407 0.000353412 9 1 -0.000351448 -0.000235518 0.000121921 10 1 -0.000348483 0.000241428 0.000122519 11 6 0.007972797 -0.000020985 -0.002806092 12 1 0.000513014 -0.000009465 -0.000159015 13 6 0.007975491 -0.000109524 -0.002809145 14 1 0.000631662 0.000002549 -0.000226481 15 1 0.000513410 0.000000835 -0.000159435 16 1 0.000631533 -0.000012705 -0.000226210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007975491 RMS 0.002282274 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002498114 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.65863 # 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 -1.259463 -0.723415 -0.271449 2 6 0 -0.603583 -1.490295 0.606459 3 6 0 -1.247394 0.743102 -0.271092 4 1 0 -1.805176 1.204907 -1.090354 5 6 0 -0.579250 1.498648 0.607400 6 1 0 -0.537765 2.575987 0.548853 7 1 0 -1.825026 -1.175572 -1.090761 8 1 0 -0.579856 -2.568141 0.547361 9 1 0 -0.060697 -1.097369 1.455949 10 1 0 -0.043193 1.096400 1.456868 11 6 0 1.747645 -0.677839 -0.352336 12 1 0 1.395118 -1.268155 -1.187695 13 6 0 1.758240 0.651244 -0.352374 14 1 0 2.125052 1.245907 0.472529 15 1 0 1.415189 1.247059 -1.187773 16 1 0 2.104893 -1.278226 0.472614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337538 0.000000 3 C 1.466566 2.484482 0.000000 4 H 2.164909 3.403985 1.093423 0.000000 5 C 2.484477 2.989042 1.337540 2.114603 0.000000 6 H 3.475600 4.067223 2.129636 2.484591 1.079726 7 H 1.093425 2.114598 2.164908 2.380562 3.403992 8 H 2.129632 1.079725 3.475601 4.291784 4.067232 9 H 2.135600 1.082013 2.788952 3.850629 2.779970 10 H 2.788928 2.779969 2.135596 3.099145 1.082015 11 C 3.008542 2.666018 3.316013 4.088025 3.327556 12 H 2.860603 2.695021 3.445023 4.045663 3.843915 13 C 3.317042 3.329228 3.008136 3.680909 2.665167 14 H 3.985809 3.866548 3.489868 4.229773 2.719433 15 H 3.446184 3.845494 2.860704 3.222114 2.695131 16 H 3.490034 2.720061 3.984557 4.888502 3.864429 6 7 8 9 10 6 H 0.000000 7 H 4.291803 0.000000 8 H 5.144301 2.484580 0.000000 9 H 3.813655 3.099146 1.805057 0.000000 10 H 1.805068 3.850611 3.813670 2.193839 0.000000 11 C 4.077085 3.681982 3.130489 2.591525 3.102942 12 H 4.639941 3.222932 2.932730 3.022816 3.827998 13 C 3.128655 4.089287 4.079296 3.104225 2.591656 14 H 2.977505 4.889842 4.676440 3.351948 2.385909 15 H 2.931885 4.046918 4.641837 3.829341 3.023856 16 H 4.673800 4.230713 2.979488 2.385254 3.349907 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 C 1.329126 2.124549 0.000000 14 H 2.126884 3.099944 1.081036 0.000000 15 H 2.124551 2.515294 1.081930 1.805689 0.000000 16 H 1.081033 1.805687 2.126882 2.524213 3.099942 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): 4.0509949 3.0762090 2.0730632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6059016511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000237 0.000002 0.000024 Rot= 1.000000 0.000001 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790373488192E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.49D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368910 -0.000080247 0.000299478 2 6 -0.005509920 -0.001266808 0.002092811 3 6 -0.001371889 0.000102255 0.000302240 4 1 -0.000065037 -0.000048412 -0.000044936 5 6 -0.005500923 0.001357063 0.002098979 6 1 -0.000799325 0.000104369 0.000290503 7 1 -0.000063757 0.000049395 -0.000045200 8 1 -0.000799359 -0.000091336 0.000289838 9 1 -0.000335662 -0.000189260 0.000124292 10 1 -0.000333279 0.000194881 0.000124762 11 6 0.007030442 -0.000029212 -0.002421962 12 1 0.000462330 -0.000007193 -0.000140764 13 6 0.007031690 -0.000085623 -0.002424144 14 1 0.000580535 0.000000298 -0.000202505 15 1 0.000462523 -0.000000557 -0.000141083 16 1 0.000580542 -0.000009612 -0.000202311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031690 RMS 0.001991975 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002522338 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.92000 # 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 -1.263404 -0.723570 -0.270660 2 6 0 -0.618202 -1.493434 0.612050 3 6 0 -1.251344 0.743320 -0.270296 4 1 0 -1.807387 1.203474 -1.091946 5 6 0 -0.593847 1.502025 0.613007 6 1 0 -0.562417 2.579913 0.557770 7 1 0 -1.827197 -1.174106 -1.092361 8 1 0 -0.604521 -2.571664 0.556257 9 1 0 -0.071569 -1.102969 1.460031 10 1 0 -0.053994 1.102182 1.460963 11 6 0 1.766568 -0.677862 -0.358765 12 1 0 1.409792 -1.268452 -1.192072 13 6 0 1.777164 0.650958 -0.358808 14 1 0 2.143655 1.245878 0.465986 15 1 0 1.429869 1.247111 -1.192159 16 1 0 2.123499 -1.278496 0.466076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337219 0.000000 3 C 1.466940 2.486458 0.000000 4 H 2.164238 3.404567 1.093633 0.000000 5 C 2.486453 2.995558 1.337221 2.113924 0.000000 6 H 3.477165 4.074091 2.129175 2.483163 1.079760 7 H 1.093635 2.113920 2.164237 2.377662 3.404572 8 H 2.129171 1.079759 3.477167 4.291285 4.074098 9 H 2.135347 1.081823 2.791896 3.852963 2.788587 10 H 2.791875 2.788585 2.135343 3.098708 1.081825 11 C 3.031597 2.700883 3.336971 4.104891 3.356756 12 H 2.879561 2.723644 3.461003 4.058409 3.866320 13 C 3.337986 3.358387 3.031208 3.700239 2.700080 14 H 4.003676 3.892688 3.510084 4.247314 2.753388 15 H 3.462146 3.867861 2.879676 3.239100 2.723790 16 H 3.510247 2.753985 4.002443 4.903006 3.890612 6 7 8 9 10 6 H 0.000000 7 H 4.291300 0.000000 8 H 5.151749 2.483152 0.000000 9 H 3.823431 3.098708 1.804968 0.000000 10 H 1.804977 3.852947 3.823443 2.205222 0.000000 11 C 4.108200 3.701293 3.169513 2.620588 3.129603 12 H 4.664919 3.239898 2.968581 3.042279 3.847229 13 C 3.167747 4.106139 4.110360 3.130854 2.620746 14 H 3.018426 4.904328 4.704705 3.378228 2.416669 15 H 2.967796 4.059646 4.666769 3.848545 3.043339 16 H 4.702114 4.248249 3.020349 2.416004 3.376226 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 C 1.328863 2.124483 0.000000 14 H 2.126778 3.099930 1.080986 0.000000 15 H 2.124484 2.515643 1.081890 1.805252 0.000000 16 H 1.080983 1.805251 2.126776 2.524455 3.099928 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): 4.0363070 3.0228563 2.0475702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2783585646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000178 0.000001 0.000013 Rot= 1.000000 0.000001 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779849242855E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.65D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.46D-07 Max=8.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.00D-09 Max=2.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001354405 -0.000055750 0.000287775 2 6 -0.004727066 -0.000941303 0.001766933 3 6 -0.001357129 0.000077555 0.000290161 4 1 -0.000060864 -0.000037265 -0.000037864 5 6 -0.004721190 0.001018610 0.001771800 6 1 -0.000658416 0.000073745 0.000235764 7 1 -0.000059802 0.000038197 -0.000038121 8 1 -0.000658187 -0.000063044 0.000235205 9 1 -0.000315517 -0.000145758 0.000122216 10 1 -0.000313709 0.000151023 0.000122581 11 6 0.006172241 -0.000033211 -0.002075567 12 1 0.000412430 -0.000005413 -0.000122393 13 6 0.006172481 -0.000067439 -0.002077100 14 1 0.000528279 -0.000001221 -0.000179448 15 1 0.000412472 -0.000001483 -0.000122631 16 1 0.000528382 -0.000007242 -0.000179312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172481 RMS 0.001730614 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002509429 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.18138 # 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 -1.267882 -0.723681 -0.269796 2 6 0 -0.632628 -1.496075 0.617495 3 6 0 -1.255832 0.743504 -0.269425 4 1 0 -1.809800 1.202230 -1.093516 5 6 0 -0.608258 1.504902 0.618466 6 1 0 -0.585694 2.583189 0.566107 7 1 0 -1.829573 -1.172825 -1.093941 8 1 0 -0.627801 -2.574559 0.564574 9 1 0 -0.083292 -1.107845 1.464544 10 1 0 -0.065657 1.107254 1.465490 11 6 0 1.785712 -0.677909 -0.365103 12 1 0 1.424822 -1.268728 -1.196430 13 6 0 1.796306 0.650693 -0.365150 14 1 0 2.163108 1.245797 0.459322 15 1 0 1.444899 1.247135 -1.196524 16 1 0 2.142959 -1.278726 0.459417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336946 0.000000 3 C 1.467234 2.488116 0.000000 4 H 2.163637 3.405017 1.093817 0.000000 5 C 2.488111 3.001076 1.336948 2.113337 0.000000 6 H 3.478434 4.079858 2.128765 2.481901 1.079793 7 H 1.093819 2.113334 2.163635 2.375137 3.405021 8 H 2.128762 1.079793 3.478436 4.290748 4.079864 9 H 2.135128 1.081658 2.794457 3.854990 2.796048 10 H 2.794438 2.796046 2.135125 3.098316 1.081660 11 C 3.055424 2.735555 3.358654 4.122283 3.385729 12 H 2.899376 2.752291 3.477688 4.071732 3.888481 13 C 3.359650 3.387318 3.055049 3.720042 2.734795 14 H 4.022704 3.919058 3.531645 4.265818 2.787998 15 H 3.478810 3.889984 2.899500 3.256638 2.752469 16 H 3.531808 2.788568 4.021493 4.918440 3.917024 6 7 8 9 10 6 H 0.000000 7 H 4.290761 0.000000 8 H 5.157921 2.481891 0.000000 9 H 3.831884 3.098316 1.804906 0.000000 10 H 1.804913 3.854976 3.831893 2.215170 0.000000 11 C 4.138294 3.721079 3.207277 2.650591 3.156809 12 H 4.688921 3.257420 3.003263 3.062854 3.866863 13 C 3.205575 4.123512 4.140403 3.158026 2.650773 14 H 3.058748 4.919741 4.732375 3.405351 2.449278 15 H 3.002536 4.072946 4.690724 3.868150 3.063929 16 H 4.729833 4.266749 3.060613 2.448607 3.403391 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 C 1.328644 2.124430 0.000000 14 H 2.126675 3.099905 1.080946 0.000000 15 H 2.124431 2.515943 1.081856 1.804896 0.000000 16 H 1.080944 1.804896 2.126673 2.524603 3.099903 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): 4.0233885 2.9698378 2.0223201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9545374733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000116 0.000001 0.000004 Rot= 1.000000 0.000001 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770734045366E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.43D-07 Max=8.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.96D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.92D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001327354 -0.000037776 0.000269644 2 6 -0.004026646 -0.000667907 0.001481194 3 6 -0.001329826 0.000059174 0.000271685 4 1 -0.000057910 -0.000027461 -0.000031113 5 6 -0.004023491 0.000733688 0.001485026 6 1 -0.000534591 0.000050143 0.000190050 7 1 -0.000057045 0.000028357 -0.000031353 8 1 -0.000534191 -0.000041480 0.000189585 9 1 -0.000291619 -0.000106670 0.000116189 10 1 -0.000290342 0.000111523 0.000116471 11 6 0.005395534 -0.000034404 -0.001765744 12 1 0.000364571 -0.000004001 -0.000104570 13 6 0.005395112 -0.000053474 -0.001766806 14 1 0.000476566 -0.000002186 -0.000157806 15 1 0.000364506 -0.000002087 -0.000104741 16 1 0.000476727 -0.000005438 -0.000157712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005395534 RMS 0.001497219 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 = 0.000000300 at pt 45 Maximum DWI gradient std dev = 0.002464642 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.44274 # 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 -1.272939 -0.723756 -0.268866 2 6 0 -0.646824 -1.498195 0.622778 3 6 0 -1.260898 0.743660 -0.268488 4 1 0 -1.812495 1.201201 -1.095031 5 6 0 -0.622447 1.507254 0.623763 6 1 0 -0.607477 2.585823 0.573899 7 1 0 -1.832233 -1.171753 -1.095466 8 1 0 -0.649577 -2.576837 0.572345 9 1 0 -0.095758 -1.111878 1.469399 10 1 0 -0.078075 1.111494 1.470355 11 6 0 1.805078 -0.677975 -0.371332 12 1 0 1.440140 -1.268986 -1.200716 13 6 0 1.815669 0.650444 -0.371382 14 1 0 2.183373 1.245670 0.452562 15 1 0 1.460213 1.247136 -1.200816 16 1 0 2.163234 -1.278924 0.452661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336714 0.000000 3 C 1.467465 2.489448 0.000000 4 H 2.163129 3.405348 1.093973 0.000000 5 C 2.489444 3.005548 1.336715 2.112850 0.000000 6 H 3.479426 4.084500 2.128412 2.480841 1.079825 7 H 1.093975 2.112847 2.163128 2.373036 3.405351 8 H 2.128410 1.079825 3.479427 4.290233 4.084505 9 H 2.134938 1.081519 2.796573 3.856660 2.802205 10 H 2.796557 2.802202 2.134935 3.097978 1.081520 11 C 3.080062 2.769989 3.381099 4.140275 3.414428 12 H 2.920003 2.780842 3.495053 4.085661 3.910306 13 C 3.382076 3.415974 3.079698 3.740398 2.769268 14 H 4.042918 3.945603 3.554565 4.285322 2.823183 15 H 3.496151 3.911770 2.920132 3.274740 2.781047 16 H 3.554729 2.823729 4.041730 4.934855 3.943613 6 7 8 9 10 6 H 0.000000 7 H 4.290243 0.000000 8 H 5.162832 2.480833 0.000000 9 H 3.838850 3.097978 1.804862 0.000000 10 H 1.804868 3.856648 3.838857 2.223442 0.000000 11 C 4.167284 3.741420 3.243691 2.681369 3.184380 12 H 4.711851 3.275509 3.036632 3.084344 3.886680 13 C 3.242049 4.141485 4.169341 3.185563 2.681572 14 H 3.098318 4.936134 4.759360 3.433137 2.483557 15 H 3.035957 4.086849 4.713607 3.887936 3.085431 16 H 4.756869 4.286251 3.100130 2.482883 3.431219 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 C 1.328461 2.124389 0.000000 14 H 2.126574 3.099873 1.080918 0.000000 15 H 2.124389 2.516202 1.081827 1.804611 0.000000 16 H 1.080916 1.804610 2.126572 2.524674 3.099872 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): 4.0122837 2.9172156 1.9973330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6350189213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000052 0.000000 -0.000003 Rot= 1.000000 0.000001 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762872047778E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.40D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286412 -0.000024547 0.000247173 2 6 -0.003406838 -0.000445815 0.001232571 3 6 -0.001288640 0.000045308 0.000248892 4 1 -0.000056308 -0.000019164 -0.000024483 5 6 -0.003405923 0.000501437 0.001235584 6 1 -0.000428983 0.000032423 0.000152775 7 1 -0.000055621 0.000020042 -0.000024699 8 1 -0.000428485 -0.000025486 0.000152392 9 1 -0.000264762 -0.000073252 0.000106857 10 1 -0.000263948 0.000077646 0.000107076 11 6 0.004697087 -0.000033820 -0.001491031 12 1 0.000319547 -0.000002854 -0.000087723 13 6 0.004696259 -0.000042620 -0.001491752 14 1 0.000426711 -0.000002758 -0.000137928 15 1 0.000319412 -0.000002479 -0.000087841 16 1 0.000426905 -0.000004061 -0.000137864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697087 RMS 0.001290455 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401335 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.70411 # 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 -1.278600 -0.723800 -0.267877 2 6 0 -0.660756 -1.499788 0.627882 3 6 0 -1.266570 0.743795 -0.267493 4 1 0 -1.815577 1.200401 -1.096440 5 6 0 -0.636378 1.509075 0.628879 6 1 0 -0.627726 2.587839 0.581196 7 1 0 -1.835284 -1.170905 -1.096886 8 1 0 -0.669810 -2.578523 0.579623 9 1 0 -0.108808 -1.114994 1.474475 10 1 0 -0.091091 1.114827 1.475441 11 6 0 1.824659 -0.678057 -0.377429 12 1 0 1.455671 -1.269229 -1.204874 13 6 0 1.835245 0.650208 -0.377482 14 1 0 2.204416 1.245506 0.445728 15 1 0 1.475738 1.247120 -1.204979 16 1 0 2.184290 -1.279097 0.445830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336515 0.000000 3 C 1.467645 2.490456 0.000000 4 H 2.162732 3.405572 1.094098 0.000000 5 C 2.490452 3.008961 1.336517 2.112467 0.000000 6 H 3.480160 4.088027 2.128119 2.480007 1.079852 7 H 1.094100 2.112464 2.162731 2.371388 3.405574 8 H 2.128117 1.079852 3.480162 4.289783 4.088031 9 H 2.134769 1.081403 2.798207 3.857942 2.806973 10 H 2.798193 2.806970 2.134767 3.097700 1.081404 11 C 3.105529 2.804136 3.404327 4.158954 3.442805 12 H 2.941376 2.809166 3.513053 4.100231 3.931703 13 C 3.405282 3.444308 3.105175 3.761398 2.803451 14 H 4.064333 3.972283 3.578847 4.305887 2.858868 15 H 3.514124 3.933127 2.941508 3.293436 2.809393 16 H 3.579014 2.859394 4.063171 4.952317 3.970337 6 7 8 9 10 6 H 0.000000 7 H 4.289792 0.000000 8 H 5.166534 2.480001 0.000000 9 H 3.844242 3.097700 1.804827 0.000000 10 H 1.804831 3.857932 3.844247 2.229891 0.000000 11 C 4.195144 3.762406 3.278733 2.712702 3.212111 12 H 4.733662 3.294194 3.068607 3.106492 3.906441 13 C 3.277148 4.160141 4.197148 3.213257 2.712925 14 H 3.137075 4.953572 4.785635 3.461400 2.519274 15 H 3.067981 4.101389 4.735370 3.907664 3.107588 16 H 4.783195 4.306815 3.138836 2.518598 3.459527 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 C 1.328308 2.124357 0.000000 14 H 2.126476 3.099839 1.080899 0.000000 15 H 2.124357 2.516429 1.081804 1.804386 0.000000 16 H 1.080897 1.804385 2.126475 2.524684 3.099837 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): 4.0029993 2.8650752 1.9726256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3203270893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000011 0.000000 -0.000007 Rot= 1.000000 0.000001 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756114669031E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001231699 -0.000014830 0.000222855 2 6 -0.002864593 -0.000273168 0.001017540 3 6 -0.001233683 0.000034729 0.000224285 4 1 -0.000055898 -0.000012463 -0.000018014 5 6 -0.002865398 0.000319928 0.001019916 6 1 -0.000341370 0.000019486 0.000122830 7 1 -0.000055363 0.000013339 -0.000018200 8 1 -0.000340827 -0.000013978 0.000122516 9 1 -0.000235964 -0.000046250 0.000095083 10 1 -0.000235530 0.000050162 0.000095253 11 6 0.004073144 -0.000032204 -0.001249634 12 1 0.000277803 -0.000001889 -0.000072086 13 6 0.004072104 -0.000034052 -0.001250119 14 1 0.000379721 -0.000003073 -0.000120051 15 1 0.000277625 -0.000002747 -0.000072165 16 1 0.000379929 -0.000002989 -0.000120010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073144 RMS 0.001108631 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335360 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.96548 # 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 -1.284879 -0.723819 -0.266837 2 6 0 -0.674391 -1.500873 0.632783 3 6 0 -1.272859 0.743915 -0.266446 4 1 0 -1.819168 1.199832 -1.097676 5 6 0 -0.650020 1.510383 0.633791 6 1 0 -0.646482 2.589283 0.588052 7 1 0 -1.838847 -1.170280 -1.098133 8 1 0 -0.688541 -2.579662 0.586461 9 1 0 -0.122242 -1.117184 1.479628 10 1 0 -0.104508 1.117240 1.480603 11 6 0 1.844440 -0.678153 -0.383369 12 1 0 1.471327 -1.269459 -1.208843 13 6 0 1.855019 0.649982 -0.383425 14 1 0 2.226219 1.245314 0.438834 15 1 0 1.491385 1.247088 -1.208951 16 1 0 2.206107 -1.279253 0.438938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336347 0.000000 3 C 1.467784 2.491154 0.000000 4 H 2.162451 3.405703 1.094193 0.000000 5 C 2.491151 3.011354 1.336348 2.112186 0.000000 6 H 3.480665 4.090496 2.127885 2.479404 1.079876 7 H 1.094194 2.112183 2.162450 2.370194 3.405705 8 H 2.127883 1.079875 3.480667 4.289430 4.090500 9 H 2.134619 1.081310 2.799354 3.858837 2.810355 10 H 2.799343 2.810353 2.134618 3.097483 1.081311 11 C 3.131821 2.837946 3.428338 4.178408 3.470826 12 H 2.963405 2.837118 3.531620 4.115473 3.952586 13 C 3.429269 3.472286 3.131474 3.783140 2.837294 14 H 4.086962 3.999086 3.604492 4.327596 2.894999 15 H 3.532661 3.953967 2.963535 3.312760 2.837365 16 H 3.604665 2.895506 4.085827 4.970905 3.997186 6 7 8 9 10 6 H 0.000000 7 H 4.289437 0.000000 8 H 5.169116 2.479398 0.000000 9 H 3.848069 3.097483 1.804794 0.000000 10 H 1.804797 3.858829 3.848073 2.234495 0.000000 11 C 4.221906 3.784135 3.312446 2.744330 3.239788 12 H 4.754349 3.313510 3.099158 3.128982 3.925902 13 C 3.310915 4.179571 4.223859 3.240896 2.744572 14 H 3.175048 4.972134 4.811243 3.489974 2.556163 15 H 3.098577 4.116600 4.756007 3.927090 3.130085 16 H 4.808854 4.328524 3.176762 2.555487 3.488149 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 C 1.328178 2.124333 0.000000 14 H 2.126382 3.099803 1.080887 0.000000 15 H 2.124333 2.516627 1.081785 1.804212 0.000000 16 H 1.080886 1.804212 2.126381 2.524647 3.099802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954891 2.8135182 1.9482046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0108455513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000071 -0.000001 -0.000009 Rot= 1.000000 0.000001 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750323580335E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.95D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164785 -0.000007734 0.000199128 2 6 -0.002395482 -0.000146545 0.000832343 3 6 -0.001166531 0.000026565 0.000200297 4 1 -0.000056318 -0.000007352 -0.000011889 5 6 -0.002397479 0.000185656 0.000834224 6 1 -0.000270401 0.000010393 0.000098800 7 1 -0.000055911 0.000008238 -0.000012043 8 1 -0.000269849 -0.000006037 0.000098544 9 1 -0.000206384 -0.000025856 0.000081879 10 1 -0.000206236 0.000029275 0.000082014 11 6 0.003519425 -0.000030096 -0.001039424 12 1 0.000239508 -0.000001037 -0.000057726 13 6 0.003518312 -0.000027144 -0.001039748 14 1 0.000336306 -0.000003251 -0.000104323 15 1 0.000239309 -0.000002964 -0.000057777 16 1 0.000336515 -0.000002113 -0.000104299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519425 RMS 0.000949767 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280310 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.22684 # 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 -1.291773 -0.723817 -0.265741 2 6 0 -0.687702 -1.501499 0.637449 3 6 0 -1.279763 0.744024 -0.265344 4 1 0 -1.823400 1.199480 -1.098664 5 6 0 -0.663346 1.511226 0.638468 6 1 0 -0.663850 2.590224 0.594501 7 1 0 -1.843054 -1.169862 -1.099131 8 1 0 -0.705878 -2.580320 0.592893 9 1 0 -0.135840 -1.118510 1.484705 10 1 0 -0.118101 1.118792 1.485688 11 6 0 1.864403 -0.678261 -0.389128 12 1 0 1.487002 -1.269677 -1.212551 13 6 0 1.874975 0.649765 -0.389185 14 1 0 2.248783 1.245098 0.431884 15 1 0 1.507047 1.247044 -1.212663 16 1 0 2.228688 -1.279399 0.431990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336205 0.000000 3 C 1.467891 2.491575 0.000000 4 H 2.162281 3.405758 1.094259 0.000000 5 C 2.491572 3.012823 1.336206 2.111999 0.000000 6 H 3.480973 4.092018 2.127707 2.479018 1.079894 7 H 1.094260 2.111997 2.162280 2.369424 3.405759 8 H 2.127705 1.079894 3.480974 4.289185 4.092021 9 H 2.134485 1.081238 2.800048 3.859370 2.812453 10 H 2.800039 2.812451 2.134484 3.097326 1.081239 11 C 3.158915 2.871380 3.453115 4.198719 3.498474 12 H 2.985967 2.864538 3.550659 4.131400 3.972869 13 C 3.454021 3.499890 3.158575 3.805723 2.870759 14 H 4.110821 4.026040 3.631507 4.350555 2.931552 15 H 3.551668 3.974207 2.986093 3.332737 2.864801 16 H 3.631686 2.932042 4.109713 4.990707 4.024186 6 7 8 9 10 6 H 0.000000 7 H 4.289190 0.000000 8 H 5.170715 2.479013 0.000000 9 H 3.850450 3.097326 1.804760 0.000000 10 H 1.804763 3.859363 3.850454 2.237373 0.000000 11 C 4.247656 3.806707 3.344928 2.775976 3.267209 12 H 4.773933 3.333481 3.128281 3.151453 3.944824 13 C 3.343449 4.199858 4.249557 3.268277 2.776236 14 H 3.212357 4.991910 4.836297 3.518736 2.593954 15 H 3.127742 4.132493 4.775540 3.945975 3.152563 16 H 4.833960 4.351484 3.214026 2.593277 3.516961 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 C 1.328068 2.124315 0.000000 14 H 2.126292 3.099770 1.080883 0.000000 15 H 2.124314 2.516800 1.081771 1.804082 0.000000 16 H 1.080882 1.804082 2.126291 2.524577 3.099768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896471 2.7626527 1.9240621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7067481340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000126 -0.000001 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745372678463E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.95D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088425 -0.000002620 0.000177870 2 6 -0.001993702 -0.000060710 0.000673281 3 6 -0.001089941 0.000020225 0.000178805 4 1 -0.000057115 -0.000003717 -0.000006338 5 6 -0.001996404 0.000093280 0.000674786 6 1 -0.000213977 0.000004368 0.000079272 7 1 -0.000056814 0.000004618 -0.000006458 8 1 -0.000213446 -0.000000924 0.000079065 9 1 -0.000177180 -0.000011692 0.000068262 10 1 -0.000177231 0.000014628 0.000068374 11 6 0.003031107 -0.000027878 -0.000857939 12 1 0.000204664 -0.000000230 -0.000044581 13 6 0.003030010 -0.000021422 -0.000858155 14 1 0.000296897 -0.000003397 -0.000090824 15 1 0.000204458 -0.000003194 -0.000044610 16 1 0.000297098 -0.000001334 -0.000090810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031107 RMS 0.000811686 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248602 at pt 71 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.48821 # 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 -1.299272 -0.723798 -0.264579 2 6 0 -0.700670 -1.501742 0.641843 3 6 0 -1.287273 0.744126 -0.264177 4 1 0 -1.828402 1.199315 -1.099326 5 6 0 -0.676334 1.511680 0.642872 6 1 0 -0.679979 2.590752 0.600546 7 1 0 -1.848036 -1.169618 -1.099802 8 1 0 -0.721970 -2.580585 0.598922 9 1 0 -0.149370 -1.119102 1.489552 10 1 0 -0.131641 1.119609 1.490543 11 6 0 1.884530 -0.678377 -0.394678 12 1 0 1.502563 -1.269882 -1.215917 13 6 0 1.895094 0.649554 -0.394736 14 1 0 2.272145 1.244866 0.424867 15 1 0 1.522593 1.246989 -1.216031 16 1 0 2.252067 -1.279539 0.424975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336084 0.000000 3 C 1.467973 2.491765 0.000000 4 H 2.162208 3.405753 1.094300 0.000000 5 C 2.491763 3.013520 1.336085 2.111892 0.000000 6 H 3.481121 4.092754 2.127576 2.478818 1.079907 7 H 1.094301 2.111890 2.162207 2.369014 3.405754 8 H 2.127574 1.079907 3.481122 4.289042 4.092756 9 H 2.134366 1.081183 2.800358 3.859598 2.813463 10 H 2.800351 2.813461 2.134365 3.097221 1.081183 11 C 3.186783 2.904404 3.478632 4.219967 3.525747 12 H 3.008908 2.891239 3.570045 4.147994 3.992465 13 C 3.479513 3.527118 3.186447 3.829244 2.903814 14 H 4.135938 4.053216 3.659914 4.374897 2.968542 15 H 3.571020 3.993759 3.009027 3.353366 2.891516 16 H 3.660101 2.969017 4.134861 5.011830 4.051410 6 7 8 9 10 6 H 0.000000 7 H 4.289046 0.000000 8 H 5.171508 2.478814 0.000000 9 H 3.851609 3.097220 1.804723 0.000000 10 H 1.804725 3.859593 3.851612 2.238781 0.000000 11 C 4.272515 3.830218 3.376311 2.807367 3.294201 12 H 4.792444 3.354108 3.155967 3.173512 3.962980 13 C 3.374883 4.221081 4.274363 3.295226 2.807647 14 H 3.249201 5.013006 4.860976 3.547623 2.632402 15 H 3.155468 4.149052 4.794000 3.964092 3.174627 16 H 4.858690 4.375828 3.250826 2.631722 3.545900 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 C 1.327974 2.124301 0.000000 14 H 2.126208 3.099739 1.080884 0.000000 15 H 2.124301 2.516951 1.081762 1.803989 0.000000 16 H 1.080883 1.803989 2.126208 2.524485 3.099738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853113 2.7125845 1.9001748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4079807149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741148915368E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.95D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006060 0.000001039 0.000160022 2 6 -0.001652421 -0.000008727 0.000537058 3 6 -0.001007349 0.000015236 0.000160745 4 1 -0.000057871 -0.000001349 -0.000001535 5 6 -0.001655418 0.000035745 0.000538283 6 1 -0.000169658 0.000000754 0.000063071 7 1 -0.000057658 0.000002263 -0.000001623 8 1 -0.000169169 0.000001976 0.000062906 9 1 -0.000149343 -0.000002899 0.000055091 10 1 -0.000149515 0.000005375 0.000055190 11 6 0.002602954 -0.000025838 -0.000702465 12 1 0.000173155 0.000000608 -0.000032473 13 6 0.002601936 -0.000016506 -0.000702612 14 1 0.000261638 -0.000003608 -0.000079587 15 1 0.000172951 -0.000003513 -0.000032488 16 1 0.000261829 -0.000000557 -0.000079582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602954 RMS 0.000692174 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.74958 # 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 -1.307362 -0.723764 -0.263330 2 6 0 -0.713280 -1.501697 0.645920 3 6 0 -1.295373 0.744223 -0.262923 4 1 0 -1.834300 1.199294 -1.099588 5 6 0 -0.688969 1.511842 0.646959 6 1 0 -0.695031 2.590971 0.606153 7 1 0 -1.853917 -1.169504 -1.100072 8 1 0 -0.736981 -2.580560 0.604514 9 1 0 -0.162610 -1.119138 1.494023 10 1 0 -0.144901 1.119866 1.495023 11 6 0 1.904803 -0.678502 -0.399991 12 1 0 1.517844 -1.270075 -1.218835 13 6 0 1.915357 0.649349 -0.400050 14 1 0 2.296379 1.244619 0.417752 15 1 0 1.537859 1.246925 -1.218951 16 1 0 2.276320 -1.279680 0.417861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335982 0.000000 3 C 1.468036 2.491783 0.000000 4 H 2.162208 3.405706 1.094322 0.000000 5 C 2.491781 3.013637 1.335983 2.111846 0.000000 6 H 3.481152 4.092902 2.127483 2.478760 1.079917 7 H 1.094323 2.111845 2.162207 2.368879 3.405707 8 H 2.127482 1.079917 3.481153 4.288982 4.092904 9 H 2.134261 1.081143 2.800380 3.859598 2.813651 10 H 2.800374 2.813649 2.134261 3.097158 1.081143 11 C 3.215389 2.936995 3.504862 4.242222 3.552656 12 H 3.032034 2.916997 3.589617 4.165198 4.011268 13 C 3.505717 3.553982 3.215057 3.853793 2.936433 14 H 4.162374 4.080731 3.689769 4.400782 3.006035 15 H 3.590558 4.012517 3.032145 3.374607 2.917287 16 H 3.689964 3.006495 4.161327 5.034398 4.078973 6 7 8 9 10 6 H 0.000000 7 H 4.288985 0.000000 8 H 5.171701 2.478757 0.000000 9 H 3.851843 3.097158 1.804683 0.000000 10 H 1.804684 3.859594 3.851846 2.239074 0.000000 11 C 4.296617 3.854759 3.406740 2.838247 3.320616 12 H 4.809894 3.375350 3.182170 3.194731 3.980146 13 C 3.405359 4.243310 4.298414 3.321597 2.838548 14 H 3.285833 5.035547 4.885504 3.576638 2.671315 15 H 3.181708 4.166222 4.811399 3.981216 3.195854 16 H 4.883270 4.401717 3.287416 2.670632 3.574970 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 C 1.327893 2.124291 0.000000 14 H 2.126130 3.099713 1.080891 0.000000 15 H 2.124291 2.517079 1.081758 1.803928 0.000000 16 H 1.080890 1.803927 2.126130 2.524379 3.099712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822848 2.6634112 1.8765086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1143220506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000218 -0.000002 -0.000012 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737552071744E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921250 0.000003625 0.000145554 2 6 -0.001364285 0.000017480 0.000420919 3 6 -0.000922329 0.000011275 0.000146095 4 1 -0.000058289 0.000000021 0.000002435 5 6 -0.001367259 0.000004854 0.000421932 6 1 -0.000135020 -0.000001055 0.000049399 7 1 -0.000058144 0.000000899 0.000002375 8 1 -0.000134584 0.000003230 0.000049266 9 1 -0.000123607 0.000001709 0.000042964 10 1 -0.000123839 0.000000344 0.000043055 11 6 0.002229456 -0.000024208 -0.000570152 12 1 0.000144848 0.000001569 -0.000021136 13 6 0.002228552 -0.000012072 -0.000570258 14 1 0.000230461 -0.000003996 -0.000070654 15 1 0.000144648 -0.000004007 -0.000021140 16 1 0.000230642 0.000000332 -0.000070655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229456 RMS 0.000589096 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002396380 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 6.01095 # 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 -1.316027 -0.723719 -0.261971 2 6 0 -0.725516 -1.501468 0.649630 3 6 0 -1.304048 0.744317 -0.261560 4 1 0 -1.841211 1.199372 -1.099380 5 6 0 -0.701233 1.511814 0.650679 6 1 0 -0.709162 2.590990 0.611261 7 1 0 -1.860815 -1.169473 -1.099869 8 1 0 -0.751067 -2.580348 0.609608 9 1 0 -0.175348 -1.118819 1.497982 10 1 0 -0.157667 1.119759 1.498992 11 6 0 1.925202 -0.678633 -0.405039 12 1 0 1.532636 -1.270253 -1.221177 13 6 0 1.935747 0.649149 -0.405099 14 1 0 2.321611 1.244362 0.410486 15 1 0 1.552635 1.246854 -1.221294 16 1 0 2.301571 -1.279826 0.410596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335895 0.000000 3 C 1.468085 2.491690 0.000000 4 H 2.162255 3.405635 1.094331 0.000000 5 C 2.491688 3.013380 1.335896 2.111842 0.000000 6 H 3.481108 4.092671 2.127418 2.478796 1.079925 7 H 1.094332 2.111840 2.162255 2.368926 3.405635 8 H 2.127417 1.079925 3.481109 4.288978 4.092672 9 H 2.134172 1.081113 2.800219 3.859455 2.813309 10 H 2.800214 2.813308 2.134172 3.097127 1.081113 11 C 3.244699 2.969123 3.531775 4.265546 3.579213 12 H 3.055104 2.941535 3.609174 4.182909 4.029133 13 C 3.532603 3.580492 3.244369 3.879456 2.968589 14 H 4.190221 4.108742 3.721169 4.428409 3.044144 15 H 3.610080 4.030335 3.055204 3.396366 2.941837 16 H 3.721373 3.044588 4.189205 5.058566 4.107034 6 7 8 9 10 6 H 0.000000 7 H 4.288981 0.000000 8 H 5.171508 2.478793 0.000000 9 H 3.851482 3.097126 1.804641 0.000000 10 H 1.804642 3.859453 3.851484 2.238648 0.000000 11 C 4.320090 3.880417 3.436342 2.868373 3.346325 12 H 4.826250 3.397114 3.206778 3.214649 3.996074 13 C 3.435007 4.266611 4.321834 3.347259 2.868696 14 H 3.322544 5.059690 4.910134 3.605839 2.710570 15 H 3.206350 4.183900 4.827704 3.997098 3.215780 16 H 4.907952 4.429349 3.324088 2.709881 3.604229 11 12 13 14 15 11 C 0.000000 12 H 1.081760 0.000000 13 C 1.327823 2.124285 0.000000 14 H 2.126060 3.099693 1.080902 0.000000 15 H 2.124284 2.517187 1.081759 1.803895 0.000000 16 H 1.080901 1.803894 2.126060 2.524268 3.099691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803676 2.6152219 1.8530295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8255197508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000255 -0.000002 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734493775724E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837238 0.000005409 0.000133724 2 6 -0.001121973 0.000026221 0.000322611 3 6 -0.000838125 0.000008125 0.000134110 4 1 -0.000058202 0.000000683 0.000005593 5 6 -0.001124724 -0.000007824 0.000323467 6 1 -0.000107893 -0.000001636 0.000037812 7 1 -0.000058114 0.000000235 0.000005561 8 1 -0.000107518 0.000003378 0.000037707 9 1 -0.000100419 0.000003432 0.000032180 10 1 -0.000100671 -0.000001759 0.000032270 11 6 0.001905110 -0.000023221 -0.000458158 12 1 0.000119622 0.000002784 -0.000010192 13 6 0.001904343 -0.000007794 -0.000458241 14 1 0.000203100 -0.000004704 -0.000064125 15 1 0.000119426 -0.000004808 -0.000010189 16 1 0.000203275 0.000001480 -0.000064130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905110 RMS 0.000500499 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002834640 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 6.27231 # 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 -1.325259 -0.723663 -0.260479 2 6 0 -0.737354 -1.501149 0.652922 3 6 0 -1.313289 0.744410 -0.260064 4 1 0 -1.849247 1.199505 -1.098636 5 6 0 -0.713102 1.511690 0.653980 6 1 0 -0.722494 2.590904 0.615797 7 1 0 -1.868842 -1.169481 -1.099127 8 1 0 -0.764355 -2.580045 0.614130 9 1 0 -0.187381 -1.118329 1.501296 10 1 0 -0.169735 1.119471 1.502319 11 6 0 1.945705 -0.678770 -0.409787 12 1 0 1.546673 -1.270415 -1.222775 13 6 0 1.956239 0.648952 -0.409847 14 1 0 2.348019 1.244096 0.402983 15 1 0 1.566654 1.246779 -1.222893 16 1 0 2.327998 -1.279982 0.403095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 1.468122 2.491542 0.000000 4 H 2.162324 3.405553 1.094334 0.000000 5 C 2.491540 3.012936 1.335821 2.111859 0.000000 6 H 3.481026 4.092249 2.127372 2.478879 1.079931 7 H 1.094334 2.111858 2.162324 2.369067 3.405554 8 H 2.127371 1.079931 3.481027 4.289005 4.092250 9 H 2.134099 1.081093 2.799974 3.859248 2.812707 10 H 2.799970 2.812707 2.134099 3.097117 1.081093 11 C 3.274677 3.000744 3.559339 4.289999 3.605408 12 H 3.077815 2.964500 3.628459 4.200975 4.045850 13 C 3.560142 3.606641 3.274349 3.906311 3.000238 14 H 4.219624 4.137435 3.754263 4.458014 3.083029 15 H 3.629331 4.047005 3.077903 3.418487 2.964813 16 H 3.754478 3.083458 4.218638 5.084528 4.135778 6 7 8 9 10 6 H 0.000000 7 H 4.289006 0.000000 8 H 5.171119 2.478878 0.000000 9 H 3.850826 3.097116 1.804599 0.000000 10 H 1.804599 3.859247 3.850828 2.237870 0.000000 11 C 4.343026 3.907270 3.465209 2.897500 3.371187 12 H 4.841410 3.419243 3.229582 3.232745 4.010455 13 C 3.463919 4.291043 4.344719 3.372071 2.897850 14 H 3.359647 5.085628 4.935130 3.635326 2.750119 15 H 3.229187 4.201936 4.842813 4.011432 3.233888 16 H 4.933001 4.458963 3.361152 2.749420 3.633777 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 C 1.327763 2.124280 0.000000 14 H 2.125997 3.099679 1.080917 0.000000 15 H 2.124279 2.517274 1.081766 1.803889 0.000000 16 H 1.080917 1.803888 2.125997 2.524157 3.099678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793951 2.5681013 1.8297162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5414746040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000287 -0.000002 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731896167481E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000756642 0.000006552 0.000123551 2 6 -0.000918684 0.000025001 0.000240165 3 6 -0.000757337 0.000005668 0.000123793 4 1 -0.000057557 0.000000902 0.000008053 5 6 -0.000921122 -0.000009906 0.000240910 6 1 -0.000086489 -0.000001513 0.000028098 7 1 -0.000057517 0.000000003 0.000008048 8 1 -0.000086178 0.000002912 0.000028016 9 1 -0.000079979 0.000003468 0.000022790 10 1 -0.000080231 -0.000002130 0.000022884 11 6 0.001624636 -0.000023184 -0.000363769 12 1 0.000097431 0.000004451 0.000000884 13 6 0.001624018 -0.000003276 -0.000363839 14 1 0.000179121 -0.000005939 -0.000060234 15 1 0.000097231 -0.000006112 0.000000893 16 1 0.000179299 0.000003102 -0.000060244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624636 RMS 0.000424643 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003993325 at pt 13 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 6.53367 # 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 -1.335051 -0.723598 -0.258836 2 6 0 -0.748761 -1.500812 0.655740 3 6 0 -1.323088 0.744503 -0.258419 4 1 0 -1.858518 1.199662 -1.097294 5 6 0 -0.724540 1.511540 0.656809 6 1 0 -0.735109 2.590787 0.619694 7 1 0 -1.878110 -1.169491 -1.097784 8 1 0 -0.776927 -2.579722 0.618014 9 1 0 -0.198511 -1.117809 1.503836 10 1 0 -0.180904 1.119140 1.504874 11 6 0 1.966277 -0.678912 -0.414194 12 1 0 1.559613 -1.270558 -1.223411 13 6 0 1.976802 0.648758 -0.414255 14 1 0 2.375840 1.243821 0.395124 15 1 0 1.579576 1.246701 -1.223531 16 1 0 2.355838 -1.280151 0.395237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 1.468150 2.491381 0.000000 4 H 2.162397 3.405473 1.094334 0.000000 5 C 2.491379 3.012449 1.335757 2.111884 0.000000 6 H 3.480933 4.091780 2.127337 2.478977 1.079937 7 H 1.094335 2.111883 2.162397 2.369234 3.405473 8 H 2.127337 1.079937 3.480934 4.289040 4.091781 9 H 2.134042 1.081079 2.799719 3.859038 2.812052 10 H 2.799716 2.812052 2.134043 3.097120 1.081079 11 C 3.305283 3.031783 3.587520 4.315637 3.631201 12 H 3.099782 2.985434 3.647143 4.219184 4.061114 13 C 3.588298 3.632386 3.304955 3.934427 3.031306 14 H 4.250778 4.167020 3.789262 4.489884 3.122901 15 H 3.647981 4.062221 3.099855 3.440732 2.985760 16 H 3.789489 3.123314 4.249823 5.112526 4.165415 6 7 8 9 10 6 H 0.000000 7 H 4.289041 0.000000 8 H 5.170678 2.478975 0.000000 9 H 3.850108 3.097120 1.804559 0.000000 10 H 1.804559 3.859037 3.850109 2.237019 0.000000 11 C 4.365471 3.935388 3.493380 2.925367 3.395025 12 H 4.855180 3.441503 3.250259 3.248416 4.022884 13 C 3.492132 4.316664 4.367114 3.395853 2.925749 14 H 3.397463 5.113604 4.960756 3.665218 2.789988 15 H 3.249894 4.220118 4.856532 4.023808 3.249577 16 H 4.958679 4.490844 3.398931 2.789273 3.663735 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 C 1.327712 2.124277 0.000000 14 H 2.125944 3.099674 1.080938 0.000000 15 H 2.124276 2.517338 1.081782 1.803910 0.000000 16 H 1.080937 1.803910 2.125944 2.524051 3.099673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792703 2.5221389 1.8065720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2624238706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000315 -0.000003 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729690530197E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.35D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681294 0.000007094 0.000114239 2 6 -0.000748456 0.000019651 0.000171667 3 6 -0.000681806 0.000003893 0.000114350 4 1 -0.000056372 0.000000876 0.000010000 5 6 -0.000750566 -0.000007318 0.000172333 6 1 -0.000069424 -0.000001104 0.000020128 7 1 -0.000056374 0.000000009 0.000010023 8 1 -0.000069170 0.000002231 0.000020064 9 1 -0.000062320 0.000002743 0.000014657 10 1 -0.000062563 -0.000001693 0.000014760 11 6 0.001383134 -0.000024558 -0.000284475 12 1 0.000078367 0.000006882 0.000012852 13 6 0.001382678 0.000002018 -0.000284541 14 1 0.000157911 -0.000008025 -0.000059454 15 1 0.000078149 -0.000008231 0.000012866 16 1 0.000158105 0.000005531 -0.000059470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383134 RMS 0.000359998 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006592298 at pt 13 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 6.79501 # 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 -1.345401 -0.723526 -0.257036 2 6 0 -0.759682 -1.500499 0.658030 3 6 0 -1.333445 0.744598 -0.256618 4 1 0 -1.869131 1.199821 -1.095296 5 6 0 -0.735493 1.511407 0.659109 6 1 0 -0.747043 2.590682 0.622900 7 1 0 -1.888727 -1.169484 -1.095778 8 1 0 -0.788819 -2.579422 0.621210 9 1 0 -0.208531 -1.117346 1.505462 10 1 0 -0.190971 1.118848 1.506521 11 6 0 1.986869 -0.679057 -0.418209 12 1 0 1.571024 -1.270675 -1.222803 13 6 0 1.997384 0.648568 -0.418271 14 1 0 2.405375 1.243537 0.386738 15 1 0 1.590968 1.246623 -1.222924 16 1 0 2.385392 -1.280338 0.386852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 1.468172 2.491233 0.000000 4 H 2.162461 3.405401 1.094335 0.000000 5 C 2.491232 3.012004 1.335702 2.111909 0.000000 6 H 3.480847 4.091352 2.127310 2.479067 1.079944 7 H 1.094335 2.111908 2.162461 2.369386 3.405401 8 H 2.127310 1.079944 3.480848 4.289073 4.091352 9 H 2.134003 1.081071 2.799499 3.858860 2.811468 10 H 2.799497 2.811467 2.134003 3.097133 1.081071 11 C 3.336462 3.062123 3.616267 4.342507 3.656502 12 H 3.120515 3.003754 3.664802 4.237248 4.074506 13 C 3.617022 3.657639 3.336131 3.963859 3.061675 14 H 4.283935 4.197727 3.826437 4.524349 3.164015 15 H 3.665609 4.075563 3.120571 3.462768 3.004093 16 H 3.826676 3.164411 4.283009 5.142851 4.196175 6 7 8 9 10 6 H 0.000000 7 H 4.289073 0.000000 8 H 5.170273 2.479066 0.000000 9 H 3.849466 3.097132 1.804522 0.000000 10 H 1.804522 3.858860 3.849467 2.236264 0.000000 11 C 4.387412 3.964828 3.520827 2.951676 3.417607 12 H 4.867252 3.463560 3.268342 3.260944 4.032822 13 C 3.519620 4.343522 4.389005 3.418372 2.952098 14 H 3.436322 5.143912 4.987270 3.695648 2.830277 15 H 3.268005 4.238161 4.868555 4.033688 3.262131 16 H 4.985245 4.525326 3.437755 2.829539 3.694238 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 C 1.327667 2.124276 0.000000 14 H 2.125901 3.099682 1.080964 0.000000 15 H 2.124275 2.517377 1.081808 1.803962 0.000000 16 H 1.080964 1.803962 2.125901 2.523954 3.099681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799811 2.4774416 1.7836326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9890858260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000341 -0.000003 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727816015860E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.57D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612279 0.000006994 0.000105447 2 6 -0.000606277 0.000013949 0.000115102 3 6 -0.000612617 0.000002857 0.000105433 4 1 -0.000054689 0.000000719 0.000011671 5 6 -0.000608098 -0.000003918 0.000115715 6 1 -0.000055676 -0.000000689 0.000013740 7 1 -0.000054728 0.000000139 0.000011723 8 1 -0.000055475 0.000001599 0.000013695 9 1 -0.000047373 0.000001828 0.000007531 10 1 -0.000047603 -0.000001024 0.000007650 11 6 0.001176175 -0.000028073 -0.000218013 12 1 0.000062759 0.000010570 0.000026823 13 6 0.001175904 0.000008897 -0.000218081 14 1 0.000138618 -0.000011463 -0.000062632 15 1 0.000062507 -0.000011666 0.000026845 16 1 0.000138853 0.000009280 -0.000062649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176175 RMS 0.000305243 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011511065 at pt 13 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 7.05635 # 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 -1.356304 -0.723447 -0.255082 2 6 0 -0.770043 -1.500230 0.659730 3 6 0 -1.344352 0.744693 -0.254665 4 1 0 -1.881182 1.199976 -1.092584 5 6 0 -0.745888 1.511310 0.660821 6 1 0 -0.758281 2.590608 0.625379 7 1 0 -1.900791 -1.169450 -1.093051 8 1 0 -0.800019 -2.579163 0.623680 9 1 0 -0.217229 -1.116973 1.506030 10 1 0 -0.199722 1.118626 1.507114 11 6 0 2.007405 -0.679205 -0.421772 12 1 0 1.580367 -1.270763 -1.220582 13 6 0 2.017910 0.648382 -0.421835 14 1 0 2.436980 1.243243 0.377592 15 1 0 1.600292 1.246547 -1.220704 16 1 0 2.417015 -1.280548 0.377708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 1.468189 2.491110 0.000000 4 H 2.162513 3.405340 1.094338 0.000000 5 C 2.491109 3.011637 1.335655 2.111930 0.000000 6 H 3.480776 4.090999 2.127289 2.479145 1.079951 7 H 1.094339 2.111930 2.162512 2.369507 3.405340 8 H 2.127289 1.079951 3.480777 4.289098 4.091000 9 H 2.133979 1.081070 2.799331 3.858728 2.811002 10 H 2.799330 2.811002 2.133980 3.097153 1.081069 11 C 3.368128 3.091594 3.645502 4.370631 3.681166 12 H 3.139392 3.018718 3.680901 4.254791 4.085470 13 C 3.646237 3.682255 3.367793 3.994631 3.091176 14 H 4.319392 4.229804 3.866105 4.561777 3.206668 15 H 3.681679 4.086478 3.139429 3.484142 3.019072 16 H 3.866358 3.207046 4.318493 5.175834 4.228307 6 7 8 9 10 6 H 0.000000 7 H 4.289099 0.000000 8 H 5.169940 2.479144 0.000000 9 H 3.848954 3.097153 1.804490 0.000000 10 H 1.804489 3.858728 3.848955 2.235668 0.000000 11 C 4.408767 3.995617 3.547455 2.976081 3.438635 12 H 4.877195 3.484966 3.283207 3.269467 4.039582 13 C 3.546286 4.371643 4.410314 3.439330 2.976553 14 H 3.476562 5.176884 5.014928 3.726770 2.871158 15 H 3.282894 4.255692 4.878452 4.040382 3.270689 16 H 5.012954 4.562776 3.477961 2.870385 3.725441 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 C 1.327628 2.124278 0.000000 14 H 2.125870 3.099705 1.081001 0.000000 15 H 2.124277 2.517388 1.081849 1.804053 0.000000 16 H 1.081001 1.804053 2.125870 2.523870 3.099704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815971 2.4341519 1.7609710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7227598421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000363 -0.000003 -0.000040 Rot= 1.000000 -0.000001 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726218438331E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.86D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550087 0.000006122 0.000097315 2 6 -0.000488056 0.000009830 0.000068357 3 6 -0.000550235 0.000002694 0.000097172 4 1 -0.000052541 0.000000464 0.000013336 5 6 -0.000489660 -0.000001704 0.000068947 6 1 -0.000044525 -0.000000410 0.000008714 7 1 -0.000052610 0.000000362 0.000013428 8 1 -0.000044369 0.000001143 0.000008684 9 1 -0.000035023 0.000000973 0.000001090 10 1 -0.000035245 -0.000000373 0.000001237 11 6 0.000999847 -0.000034867 -0.000162386 12 1 0.000051332 0.000016282 0.000044420 13 6 0.000999792 0.000018556 -0.000162456 14 1 0.000120033 -0.000017031 -0.000071140 15 1 0.000051007 -0.000017191 0.000044447 16 1 0.000120341 0.000015149 -0.000071164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999847 RMS 0.000259292 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020591602 at pt 13 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 7.31765 # 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 -1.367739 -0.723362 -0.252984 2 6 0 -0.779749 -1.500005 0.660779 3 6 0 -1.355786 0.744791 -0.252572 4 1 0 -1.894744 1.200125 -1.089103 5 6 0 -0.755627 1.511247 0.661882 6 1 0 -0.768770 2.590566 0.627097 7 1 0 -1.914381 -1.169387 -1.089545 8 1 0 -0.810472 -2.578948 0.625392 9 1 0 -0.224381 -1.116691 1.505384 10 1 0 -0.206939 1.118470 1.506504 11 6 0 2.027773 -0.679355 -0.424810 12 1 0 1.586999 -1.270813 -1.216283 13 6 0 2.038268 0.648199 -0.424874 14 1 0 2.471046 1.242938 0.367377 15 1 0 1.606906 1.246475 -1.216407 16 1 0 2.451099 -1.280786 0.367494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 1.468202 2.491012 0.000000 4 H 2.162552 3.405290 1.094344 0.000000 5 C 2.491011 3.011349 1.335616 2.111949 0.000000 6 H 3.480722 4.090725 2.127273 2.479211 1.079960 7 H 1.094344 2.111949 2.162552 2.369593 3.405290 8 H 2.127273 1.079960 3.480722 4.289117 4.090725 9 H 2.133971 1.081075 2.799215 3.858641 2.810654 10 H 2.799214 2.810654 2.133972 3.097181 1.081074 11 C 3.400141 3.119959 3.675096 4.399985 3.704990 12 H 3.155649 3.029420 3.694778 4.271328 4.093319 13 C 3.675814 3.706028 3.399797 4.026712 3.119574 14 H 4.357459 4.263506 3.908597 4.602531 3.251175 15 H 3.695531 4.094277 3.155664 3.504271 3.029792 16 H 3.908867 3.251531 4.356584 5.211809 4.262066 6 7 8 9 10 6 H 0.000000 7 H 4.289118 0.000000 8 H 5.169682 2.479210 0.000000 9 H 3.848571 3.097181 1.804463 0.000000 10 H 1.804461 3.858642 3.848572 2.235229 0.000000 11 C 4.429395 4.027726 3.573096 2.998184 3.457757 12 H 4.884460 3.505140 3.294063 3.272969 4.042333 13 C 3.571959 4.401004 4.430898 3.458368 2.998721 14 H 3.518517 5.212859 5.043981 3.758754 2.912851 15 H 3.293771 4.272230 4.885673 4.043058 3.274243 16 H 5.042055 4.603563 3.519884 2.912030 3.757517 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 C 1.327595 2.124283 0.000000 14 H 2.125855 3.099752 1.081051 0.000000 15 H 2.124282 2.517367 1.081912 1.804195 0.000000 16 H 1.081051 1.804195 2.125855 2.523802 3.099751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842513 2.3924680 1.7387015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4653984099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000384 -0.000003 -0.000044 Rot= 1.000000 -0.000001 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724849089438E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494767 0.000004327 0.000090276 2 6 -0.000390511 0.000007984 0.000029370 3 6 -0.000494729 0.000003549 0.000089999 4 1 -0.000049948 0.000000090 0.000015286 5 6 -0.000391960 -0.000001413 0.000029957 6 1 -0.000035467 -0.000000306 0.000004790 7 1 -0.000050039 0.000000702 0.000015431 8 1 -0.000035346 0.000000897 0.000004777 9 1 -0.000025152 0.000000210 -0.000005007 10 1 -0.000025361 0.000000223 -0.000004814 11 6 0.000850745 -0.000046614 -0.000115869 12 1 0.000045384 0.000025134 0.000067868 13 6 0.000850970 0.000032726 -0.000115946 14 1 0.000100406 -0.000025859 -0.000086994 15 1 0.000044935 -0.000025945 0.000067901 16 1 0.000100839 0.000024295 -0.000087026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850970 RMS 0.000221379 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036857892 at pt 18 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 7.57893 # 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 -1.379653 -0.723271 -0.250762 2 6 0 -0.788683 -1.499819 0.661110 3 6 0 -1.367696 0.744892 -0.250357 4 1 0 -1.909841 1.200273 -1.084812 5 6 0 -0.764597 1.511211 0.662227 6 1 0 -0.778424 2.590549 0.628024 7 1 0 -1.929522 -1.169298 -1.085216 8 1 0 -0.820097 -2.578770 0.626317 9 1 0 -0.229772 -1.116483 1.503381 10 1 0 -0.212408 1.118362 1.504548 11 6 0 2.047809 -0.679504 -0.427242 12 1 0 1.590213 -1.270816 -1.209346 13 6 0 2.058295 0.648022 -0.427306 14 1 0 2.507932 1.242620 0.355702 15 1 0 1.610103 1.246412 -1.209472 16 1 0 2.488003 -1.281055 0.355821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 1.468211 2.490935 0.000000 4 H 2.162581 3.405251 1.094352 0.000000 5 C 2.490934 3.011127 1.335584 2.111968 0.000000 6 H 3.480682 4.090515 2.127263 2.479270 1.079969 7 H 1.094353 2.111968 2.162581 2.369652 3.405251 8 H 2.127263 1.079969 3.480682 4.289134 4.090515 9 H 2.133978 1.081087 2.799141 3.858592 2.810401 10 H 2.799140 2.810401 2.133978 3.097220 1.081086 11 C 3.432281 3.146921 3.704843 4.430457 3.727707 12 H 3.168405 3.034830 3.705667 4.286277 4.097267 13 C 3.705549 3.728693 3.431925 4.059975 3.146570 14 H 4.398391 4.299060 3.954180 4.646891 3.297810 15 H 3.706401 4.098174 3.168392 3.522453 3.035223 16 H 3.954469 3.298141 4.397537 5.251042 4.297679 6 7 8 9 10 6 H 0.000000 7 H 4.289134 0.000000 8 H 5.169488 2.479270 0.000000 9 H 3.848293 3.097220 1.804441 0.000000 10 H 1.804440 3.858594 3.848294 2.234913 0.000000 11 C 4.449092 4.061032 3.597510 3.017553 3.474581 12 H 4.888406 3.523386 3.299999 3.270329 4.040153 13 C 3.596402 4.431498 4.450556 3.475094 3.018174 14 H 3.562472 5.252103 5.074646 3.791775 2.955594 15 H 3.299720 4.287194 4.889581 4.040790 3.271673 16 H 5.072766 4.647968 3.563812 2.954704 3.790646 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 C 1.327567 2.124294 0.000000 14 H 2.125859 3.099830 1.081121 0.000000 15 H 2.124293 2.517307 1.082003 1.804406 0.000000 16 H 1.081121 1.804406 2.125859 2.523753 3.099829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881113 2.3526594 1.7169827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2196387159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000402 -0.000003 -0.000046 Rot= 1.000000 -0.000001 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723663650112E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446168 0.000001434 0.000084857 2 6 -0.000310991 0.000008475 -0.000003702 3 6 -0.000445928 0.000005591 0.000084427 4 1 -0.000046907 -0.000000444 0.000017769 5 6 -0.000312357 -0.000003148 -0.000003089 6 1 -0.000028136 -0.000000372 0.000001724 7 1 -0.000047007 0.000001201 0.000017992 8 1 -0.000028044 0.000000852 0.000001728 9 1 -0.000017643 -0.000000527 -0.000011074 10 1 -0.000017833 0.000000824 -0.000010810 11 6 0.000725952 -0.000065453 -0.000077024 12 1 0.000046934 0.000038555 0.000099818 13 6 0.000726554 0.000053594 -0.000077105 14 1 0.000077323 -0.000039391 -0.000112667 15 1 0.000046289 -0.000039386 0.000099860 16 1 0.000077961 0.000038197 -0.000112704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726554 RMS 0.000191261 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064743837 at pt 18 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.84016 # 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 -1.391947 -0.723176 -0.248442 2 6 0 -0.796724 -1.499666 0.660673 3 6 0 -1.379980 0.744993 -0.248050 4 1 0 -1.926401 1.200421 -1.079700 5 6 0 -0.772677 1.511193 0.661806 6 1 0 -0.787143 2.590549 0.628137 7 1 0 -1.946149 -1.169187 -1.080048 8 1 0 -0.828793 -2.578625 0.626432 9 1 0 -0.233227 -1.116337 1.499912 10 1 0 -0.215963 1.118285 1.501141 11 6 0 2.067301 -0.679651 -0.428993 12 1 0 1.589347 -1.270765 -1.199156 13 6 0 2.077779 0.647850 -0.429058 14 1 0 2.547856 1.242288 0.342111 15 1 0 1.609219 1.246358 -1.199283 16 1 0 2.527943 -1.281358 0.342232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335558 0.000000 3 C 1.468218 2.490875 0.000000 4 H 2.162604 3.405222 1.094364 0.000000 5 C 2.490874 3.010956 1.335558 2.111990 0.000000 6 H 3.480655 4.090356 2.127260 2.479329 1.079978 7 H 1.094365 2.111990 2.162604 2.369691 3.405221 8 H 2.127260 1.079978 3.480655 4.289151 4.090356 9 H 2.133998 1.081108 2.799100 3.858575 2.810221 10 H 2.799100 2.810220 2.133999 3.097270 1.081106 11 C 3.464230 3.172134 3.734447 4.461809 3.749015 12 H 3.176763 3.033924 3.712787 4.299013 4.096539 13 C 3.735148 3.749947 3.463855 4.094157 3.171820 14 H 4.442280 4.336589 4.002935 4.694920 3.346708 15 H 3.713511 4.097395 3.176716 3.537940 3.034340 16 H 4.003249 3.347009 4.441440 5.293609 4.335270 6 7 8 9 10 6 H 0.000000 7 H 4.289150 0.000000 8 H 5.169342 2.479329 0.000000 9 H 3.848093 3.097271 1.804426 0.000000 10 H 1.804424 3.858576 3.848093 2.234688 0.000000 11 C 4.467615 4.095278 3.620412 3.033776 3.488737 12 H 4.888400 3.538960 3.300101 3.260459 4.032159 13 C 3.619326 4.462892 4.469045 3.489130 3.034506 14 H 3.608579 5.294698 5.107051 3.825968 2.999570 15 H 3.299828 4.299968 4.889544 4.032690 3.261899 16 H 5.105214 4.696058 3.609896 2.998585 3.824967 11 12 13 14 15 11 C 0.000000 12 H 1.082131 0.000000 13 C 1.327543 2.124312 0.000000 14 H 2.125884 3.099948 1.081217 0.000000 15 H 2.124311 2.517202 1.082130 1.804702 0.000000 16 H 1.081217 1.804703 2.125884 2.523724 3.099947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933427 2.3150589 1.6960144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9886827008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000415 -0.000003 -0.000046 Rot= 1.000000 -0.000001 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722621443790E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404028 -0.000002589 0.000081400 2 6 -0.000247313 0.000011080 -0.000032249 3 6 -0.000403564 0.000008833 0.000080780 4 1 -0.000043449 -0.000001159 0.000020914 5 6 -0.000248661 -0.000006712 -0.000031572 6 1 -0.000022257 -0.000000579 -0.000000691 7 1 -0.000043542 0.000001886 0.000021249 8 1 -0.000022187 0.000000974 -0.000000665 9 1 -0.000012342 -0.000001301 -0.000017284 10 1 -0.000012501 0.000001488 -0.000016909 11 6 0.000622943 -0.000093436 -0.000044705 12 1 0.000058526 0.000057913 0.000142458 13 6 0.000624047 0.000083252 -0.000044788 14 1 0.000047901 -0.000059001 -0.000150204 15 1 0.000057587 -0.000058924 0.000142513 16 1 0.000048840 0.000058274 -0.000150248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624047 RMS 0.000169505 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106574694 at pt 27 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 8.10136 # 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 -1.404469 -0.723079 -0.246057 2 6 0 -0.803774 -1.499540 0.659448 3 6 0 -1.392483 0.745096 -0.245683 4 1 0 -1.944225 1.200571 -1.073804 5 6 0 -0.779769 1.511187 0.660601 6 1 0 -0.794845 2.590561 0.627438 7 1 0 -1.964072 -1.169059 -1.074073 8 1 0 -0.836481 -2.578507 0.625741 9 1 0 -0.234677 -1.116238 1.494949 10 1 0 -0.217538 1.118224 1.496261 11 6 0 2.086012 -0.679794 -0.430015 12 1 0 1.583979 -1.270654 -1.185142 13 6 0 2.096482 0.647687 -0.430081 14 1 0 2.590744 1.241943 0.326135 15 1 0 1.603834 1.246316 -1.185270 16 1 0 2.570846 -1.281696 0.326257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 1.468224 2.490829 0.000000 4 H 2.162622 3.405201 1.094377 0.000000 5 C 2.490828 3.010824 1.335539 2.112013 0.000000 6 H 3.480639 4.090236 2.127264 2.479389 1.079988 7 H 1.094378 2.112014 2.162622 2.369713 3.405200 8 H 2.127264 1.079988 3.480639 4.289170 4.090236 9 H 2.134032 1.081136 2.799085 3.858581 2.810093 10 H 2.799085 2.810093 2.134031 3.097332 1.081135 11 C 3.495593 3.195274 3.763538 4.493668 3.768626 12 H 3.180022 3.025932 3.715529 4.309011 4.090564 13 C 3.764242 3.769501 3.495192 4.128846 3.195002 14 H 4.488924 4.376023 4.054618 4.746313 3.397752 15 H 3.716252 4.091368 3.179932 3.550105 3.026378 16 H 4.054963 3.398019 4.488093 5.339259 4.374769 6 7 8 9 10 6 H 0.000000 7 H 4.289169 0.000000 8 H 5.169235 2.479389 0.000000 9 H 3.847950 3.097333 1.804417 0.000000 10 H 1.804415 3.858583 3.847949 2.234528 0.000000 11 C 4.484725 4.130058 3.641524 3.046566 3.499964 12 H 4.883977 3.551243 3.293691 3.242568 4.017727 13 C 3.640449 4.494818 4.486129 3.500210 3.047439 14 H 3.656742 5.340399 5.141154 3.861365 3.044823 15 H 3.293413 4.310030 4.885096 4.018129 3.244136 16 H 5.139353 4.747536 3.658044 3.043711 3.860519 11 12 13 14 15 11 C 0.000000 12 H 1.082299 0.000000 13 C 1.327522 2.124337 0.000000 14 H 2.125932 3.100109 1.081341 0.000000 15 H 2.124336 2.517048 1.082298 1.805092 0.000000 16 H 1.081341 1.805092 2.125932 2.523717 3.100108 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): 4.0000635 2.2800048 1.6760114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7758260771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000422 -0.000003 -0.000044 Rot= 1.000000 -0.000002 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721685411011E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368046 -0.000007522 0.000079869 2 6 -0.000197541 0.000015293 -0.000057010 3 6 -0.000367331 0.000013047 0.000079015 4 1 -0.000039690 -0.000002020 0.000024595 5 6 -0.000198925 -0.000011624 -0.000056232 6 1 -0.000017619 -0.000000883 -0.000002598 7 1 -0.000039759 0.000002728 0.000025096 8 1 -0.000017572 0.000001213 -0.000002544 9 1 -0.000008985 -0.000002120 -0.000023544 10 1 -0.000009098 0.000002219 -0.000023008 11 6 0.000539420 -0.000131206 -0.000018069 12 1 0.000082297 0.000083634 0.000195663 13 6 0.000541161 0.000122380 -0.000018147 14 1 0.000009691 -0.000085107 -0.000199381 15 1 0.000080961 -0.000085015 0.000195731 16 1 0.000011035 0.000084983 -0.000199436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541161 RMS 0.000157450 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 = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.170313594 at pt 187 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 8.36254 # 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 -1.417034 -0.722982 -0.243643 2 6 0 -0.809800 -1.499438 0.657473 3 6 0 -1.405019 0.745198 -0.243295 4 1 0 -1.962989 1.200722 -1.067225 5 6 0 -0.785842 1.511189 0.658649 6 1 0 -0.801503 2.590580 0.625974 7 1 0 -1.982976 -1.168918 -1.067383 8 1 0 -0.843137 -2.578412 0.624294 9 1 0 -0.234213 -1.116179 1.488583 10 1 0 -0.217234 1.118174 1.490005 11 6 0 2.103739 -0.679929 -0.430313 12 1 0 1.574151 -1.270480 -1.166923 13 6 0 2.114200 0.647533 -0.430380 14 1 0 2.636134 1.241588 0.307383 15 1 0 1.593989 1.246283 -1.167051 16 1 0 2.616251 -1.282063 0.307506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 1.468229 2.490795 0.000000 4 H 2.162636 3.405187 1.094392 0.000000 5 C 2.490794 3.010723 1.335525 2.112039 0.000000 6 H 3.480633 4.090148 2.127274 2.479451 1.079999 7 H 1.094394 2.112041 2.162636 2.369724 3.405186 8 H 2.127274 1.079999 3.480633 4.289192 4.090147 9 H 2.134075 1.081172 2.799091 3.858608 2.810008 10 H 2.799091 2.810007 2.134074 3.097402 1.081169 11 C 3.525981 3.216144 3.791747 4.525570 3.786359 12 H 3.177954 3.010659 3.713691 4.316033 4.079211 13 C 3.792466 3.787174 3.525541 4.163540 3.215918 14 H 4.537768 4.417041 4.108597 4.800328 3.450506 15 H 3.714424 4.079960 3.177807 3.558670 3.011138 16 H 4.108981 3.450732 4.536935 5.387351 4.415857 6 7 8 9 10 6 H 0.000000 7 H 4.289191 0.000000 8 H 5.169160 2.479452 0.000000 9 H 3.847853 3.097405 1.804414 0.000000 10 H 1.804410 3.858610 3.847852 2.234418 0.000000 11 C 4.500267 4.164878 3.660670 3.055894 3.508235 12 H 4.875038 3.559969 3.280614 3.216473 3.996749 13 C 3.659595 4.526823 4.501656 3.508296 3.056954 14 H 3.706565 5.388571 5.176694 3.897844 3.091203 15 H 3.280313 4.317153 4.876145 3.996991 3.218212 16 H 5.174922 4.801667 3.707862 3.089919 3.897189 11 12 13 14 15 11 C 0.000000 12 H 1.082501 0.000000 13 C 1.327504 2.124365 0.000000 14 H 2.125999 3.100302 1.081485 0.000000 15 H 2.124364 2.516841 1.082500 1.805559 0.000000 16 H 1.081485 1.805560 2.125999 2.523730 3.100301 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): 4.0082959 2.2477250 1.6571457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5835420559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000422 -0.000003 -0.000041 Rot= 1.000000 -0.000002 -0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720823092917E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337869 -0.000012776 0.000079762 2 6 -0.000159825 0.000020264 -0.000077971 3 6 -0.000336875 0.000017622 0.000078604 4 1 -0.000035871 -0.000002916 0.000028367 5 6 -0.000161284 -0.000017057 -0.000077049 6 1 -0.000014037 -0.000001216 -0.000004103 7 1 -0.000035888 0.000003626 0.000029094 8 1 -0.000014002 0.000001505 -0.000004014 9 1 -0.000007186 -0.000002926 -0.000029407 10 1 -0.000007221 0.000002942 -0.000028648 11 6 0.000473171 -0.000176382 0.000003423 12 1 0.000118328 0.000114120 0.000255031 13 6 0.000475638 0.000168634 0.000003358 14 1 -0.000037712 -0.000116098 -0.000255748 15 1 0.000116519 -0.000116069 0.000255122 16 1 -0.000035886 0.000116725 -0.000255820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475638 RMS 0.000155856 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 = 0.000000393 at pt 19 Maximum DWI gradient std dev = 0.249180970 at pt 182 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 8.62373 # 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 -1.429472 -0.722886 -0.241229 2 6 0 -0.814873 -1.499357 0.654850 3 6 0 -1.417414 0.745299 -0.240918 4 1 0 -1.982298 1.200873 -1.060117 5 6 0 -0.790966 1.511196 0.656054 6 1 0 -0.807186 2.590605 0.623848 7 1 0 -2.002471 -1.168768 -1.060127 8 1 0 -0.848832 -2.578339 0.622196 9 1 0 -0.232121 -1.116155 1.481031 10 1 0 -0.215343 1.118134 1.482596 11 6 0 2.120391 -0.680057 -0.429960 12 1 0 1.560487 -1.270249 -1.144429 13 6 0 2.130845 0.647389 -0.430025 14 1 0 2.683215 1.241230 0.285637 15 1 0 1.580306 1.246255 -1.144553 16 1 0 2.663347 -1.282453 0.285756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 1.468234 2.490770 0.000000 4 H 2.162647 3.405178 1.094408 0.000000 5 C 2.490769 3.010649 1.335513 2.112064 0.000000 6 H 3.480635 4.090086 2.127288 2.479512 1.080010 7 H 1.094409 2.112066 2.162648 2.369727 3.405177 8 H 2.127288 1.080010 3.480635 4.289215 4.090085 9 H 2.134125 1.081212 2.799114 3.858649 2.809960 10 H 2.799114 2.809958 2.134124 3.097477 1.081209 11 C 3.555135 3.234787 3.818828 4.557088 3.802239 12 H 3.170998 2.988684 3.707649 4.320286 4.062943 13 C 3.819575 3.802989 3.554643 4.197773 3.234611 14 H 4.587976 4.459120 4.163936 4.855892 3.504287 15 H 3.708405 4.063634 3.170779 3.563893 2.989199 16 H 4.164372 3.504467 4.587131 5.436938 4.458013 6 7 8 9 10 6 H 0.000000 7 H 4.289214 0.000000 8 H 5.169112 2.479512 0.000000 9 H 3.847796 3.097482 1.804415 0.000000 10 H 1.804410 3.858651 3.847794 2.234353 0.000000 11 C 4.514250 4.199279 3.677879 3.062088 3.513833 12 H 4.861982 3.565399 3.261423 3.182802 3.969787 13 C 3.676787 4.558482 4.515636 3.513663 3.063383 14 H 3.757406 5.438273 5.213227 3.935151 3.138391 15 H 3.261079 4.321545 4.863089 3.969831 3.184757 16 H 5.211476 4.857384 3.758712 3.136888 3.934730 11 12 13 14 15 11 C 0.000000 12 H 1.082721 0.000000 13 C 1.327488 2.124386 0.000000 14 H 2.126074 3.100505 1.081633 0.000000 15 H 2.124386 2.516582 1.082720 1.806066 0.000000 16 H 1.081633 1.806067 2.126075 2.523761 3.100504 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): 4.0179369 2.2182083 1.6394766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4124117562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000416 -0.000003 -0.000038 Rot= 1.000000 -0.000002 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720008474358E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312961 -0.000017540 0.000080214 2 6 -0.000132380 0.000024924 -0.000094510 3 6 -0.000311676 0.000021753 0.000078694 4 1 -0.000032305 -0.000003698 0.000031593 5 6 -0.000133932 -0.000021979 -0.000093406 6 1 -0.000011374 -0.000001505 -0.000005249 7 1 -0.000032255 0.000004431 0.000032595 8 1 -0.000011351 0.000001768 -0.000005119 9 1 -0.000006426 -0.000003603 -0.000034202 10 1 -0.000006370 0.000003544 -0.000033174 11 6 0.000421980 -0.000223307 0.000020038 12 1 0.000163459 0.000145579 0.000312021 13 6 0.000425170 0.000216396 0.000019999 14 1 -0.000091534 -0.000148176 -0.000310774 15 1 0.000161165 -0.000148252 0.000312152 16 1 -0.000089210 0.000149665 -0.000310873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425170 RMS 0.000162692 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 = 0.000000563 at pt 19 Maximum DWI gradient std dev = 0.334179491 at pt 86 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 8.88496 # 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 -1.441674 -0.722792 -0.238834 2 6 0 -0.819170 -1.499294 0.651730 3 6 0 -1.429560 0.745398 -0.238572 4 1 0 -2.001779 1.201022 -1.052656 5 6 0 -0.795320 1.511210 0.652967 6 1 0 -0.812067 2.590636 0.621205 7 1 0 -2.022193 -1.168614 -1.052473 8 1 0 -0.853740 -2.578285 0.619593 9 1 0 -0.228836 -1.116163 1.472600 10 1 0 -0.212304 1.118107 1.474347 11 6 0 2.136048 -0.680178 -0.429091 12 1 0 1.544126 -1.269973 -1.117948 13 6 0 2.146491 0.647254 -0.429151 14 1 0 2.731003 1.240873 0.260906 15 1 0 1.563923 1.246227 -1.118061 16 1 0 2.711152 -1.282857 0.261016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 1.468240 2.490753 0.000000 4 H 2.162656 3.405172 1.094423 0.000000 5 C 2.490752 3.010598 1.335503 2.112086 0.000000 6 H 3.480643 4.090049 2.127303 2.479567 1.080023 7 H 1.094425 2.112089 2.162658 2.369724 3.405171 8 H 2.127303 1.080023 3.480644 4.289239 4.090048 9 H 2.134180 1.081254 2.799152 3.858703 2.809945 10 H 2.799152 2.809942 2.134178 3.097553 1.081250 11 C 3.583031 3.251528 3.844753 4.587957 3.816535 12 H 3.160261 2.961336 3.698355 4.322443 4.042786 13 C 3.845540 3.817213 3.582471 4.231260 3.251407 14 H 4.638637 4.501664 4.219627 4.911848 3.558334 15 H 3.699147 4.043411 3.159948 3.566588 2.961888 16 H 4.220129 3.558465 4.637769 5.486994 4.500642 6 7 8 9 10 6 H 0.000000 7 H 4.289238 0.000000 8 H 5.169089 2.479568 0.000000 9 H 3.847777 3.097559 1.804419 0.000000 10 H 1.804413 3.858705 3.847773 2.234332 0.000000 11 C 4.526889 4.232983 3.693424 3.065809 3.517337 12 H 4.845678 3.568360 3.237359 3.142927 3.938015 13 C 3.692296 4.589535 4.528284 3.516884 3.067397 14 H 3.808545 5.488484 5.250238 3.972966 3.185995 15 H 3.236945 4.323885 4.846795 3.937816 3.145151 16 H 5.248500 4.913538 3.809878 3.184219 3.972832 11 12 13 14 15 11 C 0.000000 12 H 1.082938 0.000000 13 C 1.327473 2.124393 0.000000 14 H 2.126147 3.100687 1.081765 0.000000 15 H 2.124392 2.516277 1.082937 1.806559 0.000000 16 H 1.081765 1.806560 2.126147 2.523808 3.100686 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): 4.0287670 2.1911385 1.6229072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2604926737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000406 -0.000003 -0.000035 Rot= 1.000000 -0.000002 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719223959137E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292492 -0.000021132 0.000080413 2 6 -0.000113656 0.000028403 -0.000105802 3 6 -0.000290905 0.000024757 0.000078466 4 1 -0.000029202 -0.000004239 0.000033711 5 6 -0.000115305 -0.000025558 -0.000104488 6 1 -0.000009508 -0.000001692 -0.000006050 7 1 -0.000029078 0.000005015 0.000035033 8 1 -0.000009500 0.000001946 -0.000005871 9 1 -0.000006295 -0.000004063 -0.000037349 10 1 -0.000006139 0.000003927 -0.000036014 11 6 0.000383676 -0.000264902 0.000031807 12 1 0.000211777 0.000173257 0.000356960 13 6 0.000387447 0.000258624 0.000031816 14 1 -0.000146322 -0.000176604 -0.000354820 15 1 0.000209073 -0.000176733 0.000357157 16 1 -0.000143571 0.000178993 -0.000354968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387447 RMS 0.000173155 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 = 0.000000718 at pt 19 Maximum DWI gradient std dev = 0.421174055 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441306 -0.722796 -0.238960 2 6 0 -0.819120 -1.499292 0.651783 3 6 0 -1.429194 0.745395 -0.238697 4 1 0 -2.001107 1.201019 -1.052947 5 6 0 -0.795269 1.511207 0.653019 6 1 0 -0.811989 2.590634 0.621247 7 1 0 -2.021513 -1.168621 -1.052767 8 1 0 -0.853662 -2.578284 0.619634 9 1 0 -0.229124 -1.116158 1.472844 10 1 0 -0.212584 1.118107 1.474587 11 6 0 2.135656 -0.680175 -0.429027 12 1 0 1.542771 -1.269941 -1.115880 13 6 0 2.146100 0.647258 -0.429087 14 1 0 2.731576 1.240859 0.258952 15 1 0 1.562567 1.246216 -1.115993 16 1 0 2.711726 -1.282852 0.259062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 1.468241 2.490736 0.000000 4 H 2.162641 3.405125 1.094387 0.000000 5 C 2.490734 3.010593 1.335472 2.112009 0.000000 6 H 3.480634 4.090046 2.127287 2.479507 1.080024 7 H 1.094387 2.112009 2.162640 2.369728 3.405123 8 H 2.127286 1.080024 3.480634 4.289206 4.090044 9 H 2.134102 1.081216 2.799093 3.858608 2.809925 10 H 2.799094 2.809924 2.134103 3.097438 1.081214 11 C 3.582262 3.251124 3.844038 4.587045 3.816189 12 H 3.158017 2.959015 3.696432 4.320726 4.041067 13 C 3.844824 3.816869 3.581704 4.230269 3.251001 14 H 4.638621 4.502243 4.219614 4.911309 3.559075 15 H 3.697222 4.041693 3.157706 3.564518 2.959563 16 H 4.220114 3.559207 4.637755 5.486509 4.501220 6 7 8 9 10 6 H 0.000000 7 H 4.289204 0.000000 8 H 5.169086 2.479506 0.000000 9 H 3.847760 3.097438 1.804391 0.000000 10 H 1.804387 3.858610 3.847757 2.234327 0.000000 11 C 4.526575 4.231984 3.693038 3.065840 3.517357 12 H 4.844228 3.566283 3.235222 3.140820 3.936314 13 C 3.691910 4.588616 4.527969 3.516911 3.067420 14 H 3.809200 5.487993 5.250703 3.974268 3.187619 15 H 3.234808 4.322160 4.845345 3.936121 3.143037 16 H 5.248966 4.912993 3.810531 3.185852 3.974128 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 C 1.327475 2.123992 0.000000 14 H 2.125749 3.099603 1.080992 0.000000 15 H 2.123991 2.516235 1.082174 1.804740 0.000000 16 H 1.080992 1.804741 2.125749 2.523790 3.099601 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): 4.0289730 2.1919178 1.6233041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2718294315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719209052875E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307149 0.000002297 0.000060208 2 6 -0.000102978 0.000001447 -0.000084238 3 6 -0.000305521 0.000002539 0.000058803 4 1 -0.000041443 0.000000300 0.000016139 5 6 -0.000104503 0.000000397 -0.000083337 6 1 -0.000009845 0.000000073 -0.000006091 7 1 -0.000042015 0.000000344 0.000016609 8 1 -0.000009921 0.000000099 -0.000005990 9 1 0.000007629 -0.000000064 -0.000018684 10 1 0.000007054 -0.000000018 -0.000018249 11 6 0.000388892 -0.000003498 0.000027725 12 1 -0.000037590 0.000001060 0.000063682 13 6 0.000388621 -0.000002846 0.000027904 14 1 0.000103185 -0.000001184 -0.000059084 15 1 -0.000037651 -0.000000488 0.000063715 16 1 0.000103234 -0.000000459 -0.000059112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388892 RMS 0.000109781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007620972 Magnitude of analytic gradient = 0.0007605877 Magnitude of difference = 0.0000048807 Angle between gradients (degrees)= 0.3493 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000900 at pt 63 Maximum DWI gradient std dev = 0.694186147 at pt 142 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 9.14623 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453628 -0.722701 -0.236469 2 6 0 -0.822964 -1.499245 0.648285 3 6 0 -1.441440 0.745495 -0.236269 4 1 0 -2.021145 1.201167 -1.045033 5 6 0 -0.799178 1.511229 0.649560 6 1 0 -0.816409 2.590674 0.618207 7 1 0 -2.041864 -1.168459 -1.044602 8 1 0 -0.858128 -2.578246 0.616650 9 1 0 -0.224899 -1.116198 1.463636 10 1 0 -0.208668 1.118098 1.465611 11 6 0 2.150967 -0.680292 -0.427865 12 1 0 1.526575 -1.269670 -1.088088 13 6 0 2.161398 0.647125 -0.427915 14 1 0 2.778515 1.240524 0.233466 15 1 0 1.546343 1.246193 -1.088180 16 1 0 2.758687 -1.283266 0.233557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 1.468246 2.490744 0.000000 4 H 2.162665 3.405171 1.094437 0.000000 5 C 2.490742 3.010569 1.335494 2.112104 0.000000 6 H 3.480657 4.090035 2.127318 2.479613 1.080038 7 H 1.094440 2.112109 2.162667 2.369717 3.405170 8 H 2.127318 1.080037 3.480658 4.289261 4.090033 9 H 2.134238 1.081297 2.799205 3.858769 2.809963 10 H 2.799204 2.809959 2.134235 3.097628 1.081292 11 C 3.609922 3.266963 3.869750 4.618149 3.829748 12 H 3.147386 2.930534 3.687221 4.323564 4.020193 13 C 3.870593 3.830343 3.609272 4.263972 3.266900 14 H 4.688936 4.544123 4.274778 4.967176 3.611967 15 H 3.688059 4.020741 3.146951 3.568032 2.931118 16 H 4.275367 3.612046 4.688036 5.536605 4.543201 6 7 8 9 10 6 H 0.000000 7 H 4.289260 0.000000 8 H 5.169089 2.479615 0.000000 9 H 3.847796 3.097636 1.804425 0.000000 10 H 1.804418 3.858771 3.847791 2.234356 0.000000 11 C 4.538591 4.265970 3.707815 3.067984 3.519564 12 H 4.827346 3.570138 3.210188 3.098792 3.903061 13 C 3.706627 4.619963 4.540008 3.518762 3.069929 14 H 3.859328 5.538294 5.287249 4.010979 3.233640 15 H 3.209670 4.325236 4.828484 3.902558 3.101341 16 H 5.285516 4.969121 3.860711 3.231532 4.011198 11 12 13 14 15 11 C 0.000000 12 H 1.083110 0.000000 13 C 1.327459 2.124367 0.000000 14 H 2.126196 3.100795 1.081841 0.000000 15 H 2.124367 2.515941 1.083109 1.806939 0.000000 16 H 1.081841 1.806940 2.126196 2.523867 3.100795 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): 4.0404760 2.1659090 1.6071837 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1233916750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000408 -0.000003 -0.000039 Rot= 1.000000 -0.000002 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718460757155E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275054 -0.000023567 0.000080075 2 6 -0.000102565 0.000030651 -0.000111457 3 6 -0.000273146 0.000026612 0.000077622 4 1 -0.000026436 -0.000004535 0.000034622 5 6 -0.000104303 -0.000027749 -0.000109905 6 1 -0.000008339 -0.000001791 -0.000006499 7 1 -0.000026227 0.000005378 0.000036316 8 1 -0.000008347 0.000002049 -0.000006261 9 1 -0.000006714 -0.000004311 -0.000038796 10 1 -0.000006442 0.000004094 -0.000037108 11 6 0.000356131 -0.000288670 0.000038554 12 1 0.000249171 0.000188706 0.000375012 13 6 0.000360125 0.000282857 0.000038642 14 1 -0.000188547 -0.000192879 -0.000372953 15 1 0.000246277 -0.000192860 0.000375315 16 1 -0.000185584 0.000196016 -0.000373182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375315 RMS 0.000179270 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 = 0.000000886 at pt 24 Maximum DWI gradient std dev = 0.463014245 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453185 -0.722705 -0.236629 2 6 0 -0.822921 -1.499243 0.648362 3 6 0 -1.441000 0.745492 -0.236428 4 1 0 -2.020328 1.201164 -1.045409 5 6 0 -0.799133 1.511227 0.649636 6 1 0 -0.816335 2.590672 0.618269 7 1 0 -2.041035 -1.168468 -1.044985 8 1 0 -0.858052 -2.578246 0.616711 9 1 0 -0.225271 -1.116193 1.463961 10 1 0 -0.209027 1.118099 1.465930 11 6 0 2.150511 -0.680289 -0.427792 12 1 0 1.525180 -1.269637 -1.085787 13 6 0 2.160942 0.647130 -0.427843 14 1 0 2.779008 1.240509 0.231287 15 1 0 1.544947 1.246181 -1.085878 16 1 0 2.759181 -1.283258 0.231378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335459 0.000000 3 C 1.468248 2.490725 0.000000 4 H 2.162649 3.405120 1.094399 0.000000 5 C 2.490723 3.010564 1.335460 2.112022 0.000000 6 H 3.480646 4.090031 2.127300 2.479548 1.080038 7 H 1.094399 2.112022 2.162648 2.369722 3.405117 8 H 2.127299 1.080038 3.480647 4.289226 4.090029 9 H 2.134154 1.081256 2.799141 3.858667 2.809943 10 H 2.799142 2.809940 2.134154 3.097505 1.081254 11 C 3.609012 3.266511 3.868905 4.617057 3.829360 12 H 3.144973 2.928066 3.685156 4.321702 4.018373 13 C 3.869745 3.829958 3.608366 4.262788 3.266446 14 H 4.688775 4.544676 4.274607 4.966399 3.612671 15 H 3.685991 4.018923 3.144540 3.565788 2.928646 16 H 4.275192 3.612752 4.687876 5.535904 4.543752 6 7 8 9 10 6 H 0.000000 7 H 4.289223 0.000000 8 H 5.169086 2.479547 0.000000 9 H 3.847779 3.097505 1.804395 0.000000 10 H 1.804391 3.858669 3.847774 2.234352 0.000000 11 C 4.538239 4.264774 3.707382 3.068075 3.519632 12 H 4.825814 3.567882 3.207920 3.096585 3.901284 13 C 3.706196 4.618860 4.539655 3.518841 3.070007 14 H 3.859947 5.537585 5.287688 4.012383 3.235380 15 H 3.207402 4.323362 4.826951 3.900790 3.099122 16 H 5.285956 4.968334 3.861327 3.233284 4.012592 11 12 13 14 15 11 C 0.000000 12 H 1.082279 0.000000 13 C 1.327460 2.123930 0.000000 14 H 2.125761 3.099613 1.080997 0.000000 15 H 2.123929 2.515895 1.082277 1.804955 0.000000 16 H 1.080997 1.804956 2.125760 2.523844 3.099611 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): 4.0406578 2.1667923 1.6076443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1360051938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718443212683E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291598 0.000002121 0.000057934 2 6 -0.000090460 0.000001109 -0.000087419 3 6 -0.000289570 0.000002448 0.000056176 4 1 -0.000039678 0.000000276 0.000015860 5 6 -0.000092120 0.000000535 -0.000086399 6 1 -0.000008665 0.000000086 -0.000006467 7 1 -0.000040373 0.000000340 0.000016441 8 1 -0.000008780 0.000000069 -0.000006333 9 1 0.000008233 -0.000000123 -0.000018886 10 1 0.000007557 0.000000031 -0.000018358 11 6 0.000361833 -0.000003471 0.000033166 12 1 -0.000037608 0.000001218 0.000068713 13 6 0.000361477 -0.000002425 0.000033508 14 1 0.000098687 -0.000001291 -0.000063328 15 1 -0.000037687 -0.000000641 0.000068775 16 1 0.000098753 -0.000000282 -0.000063383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361833 RMS 0.000103642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007202729 Magnitude of analytic gradient = 0.0007180512 Magnitude of difference = 0.0000064200 Angle between gradients (degrees)= 0.4799 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001001 at pt 90 Maximum DWI gradient std dev = 0.767004388 at pt 73 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 9.40753 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465373 -0.722613 -0.234118 2 6 0 -0.826533 -1.499207 0.644691 3 6 0 -1.453091 0.745590 -0.234000 4 1 0 -2.040208 1.201309 -1.037390 5 6 0 -0.802820 1.511257 0.646011 6 1 0 -0.820478 2.590721 0.615015 7 1 0 -2.061309 -1.168305 -1.036645 8 1 0 -0.862265 -2.578220 0.613535 9 1 0 -0.220804 -1.116256 1.454465 10 1 0 -0.204939 1.118112 1.456723 11 6 0 2.165461 -0.680403 -0.426471 12 1 0 1.509097 -1.269359 -1.055591 13 6 0 2.175875 0.647000 -0.426503 14 1 0 2.825123 1.240183 0.203670 15 1 0 1.528826 1.246152 -1.055643 16 1 0 2.805329 -1.283670 0.203725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335486 0.000000 3 C 1.468254 2.490741 0.000000 4 H 2.162673 3.405172 1.094451 0.000000 5 C 2.490739 3.010558 1.335484 2.112117 0.000000 6 H 3.480675 4.090041 2.127330 2.479647 1.080053 7 H 1.094455 2.112122 2.162675 2.369708 3.405170 8 H 2.127329 1.080053 3.480675 4.289282 4.090038 9 H 2.134296 1.081339 2.799271 3.858845 2.810012 10 H 2.799269 2.810006 2.134292 3.097699 1.081332 11 C 3.636171 3.281746 3.894152 4.647765 3.842432 12 H 3.133883 2.898096 3.675539 4.324592 3.996528 13 C 3.895066 3.842931 3.635405 4.296021 3.281744 14 H 4.738415 4.586213 4.328890 5.021274 3.664849 15 H 3.676434 3.996980 3.133287 3.569362 2.898703 16 H 4.329594 3.664877 4.737471 5.585222 4.585408 6 7 8 9 10 6 H 0.000000 7 H 4.289280 0.000000 8 H 5.169110 2.479649 0.000000 9 H 3.847852 3.097709 1.804431 0.000000 10 H 1.804422 3.858847 3.847845 2.234425 0.000000 11 C 4.549811 4.298366 3.721619 3.069552 3.521345 12 H 4.808124 3.571887 3.181580 3.052274 3.866478 13 C 3.720341 4.649875 4.551265 3.520111 3.071931 14 H 3.909420 5.587165 5.324003 4.049070 3.281207 15 H 3.180911 4.326550 4.809292 3.865595 3.055212 16 H 5.322268 5.023544 3.910888 3.278697 4.049724 11 12 13 14 15 11 C 0.000000 12 H 1.083270 0.000000 13 C 1.327445 2.124330 0.000000 14 H 2.126237 3.100880 1.081899 0.000000 15 H 2.124330 2.515588 1.083269 1.807289 0.000000 16 H 1.081900 1.807290 2.126238 2.523930 3.100881 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): 4.0527306 2.1418512 1.5920096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9955568444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000403 -0.000003 -0.000040 Rot= 1.000000 -0.000002 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717721145074E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259844 -0.000024215 0.000078389 2 6 -0.000097788 0.000030946 -0.000110626 3 6 -0.000257587 0.000026703 0.000075356 4 1 -0.000024190 -0.000004485 0.000033859 5 6 -0.000099603 -0.000027873 -0.000108822 6 1 -0.000007776 -0.000001747 -0.000006567 7 1 -0.000023905 0.000005410 0.000035958 8 1 -0.000007806 0.000002019 -0.000006260 9 1 -0.000007311 -0.000004268 -0.000038066 10 1 -0.000006931 0.000003970 -0.000036001 11 6 0.000337262 -0.000306216 0.000040231 12 1 0.000285797 0.000199834 0.000380768 13 6 0.000341274 0.000300728 0.000040445 14 1 -0.000228744 -0.000205015 -0.000379768 15 1 0.000282828 -0.000204727 0.000381229 16 1 -0.000225675 0.000208934 -0.000380125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381229 RMS 0.000184176 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 = 0.000000962 at pt 26 Maximum DWI gradient std dev = 0.512657098 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464869 -0.722618 -0.234306 2 6 0 -0.826493 -1.499206 0.644791 3 6 0 -1.452591 0.745587 -0.234185 4 1 0 -2.039276 1.201304 -1.037840 5 6 0 -0.802777 1.511255 0.646110 6 1 0 -0.820405 2.590720 0.615096 7 1 0 -2.060359 -1.168315 -1.037104 8 1 0 -0.862188 -2.578220 0.613613 9 1 0 -0.221242 -1.116252 1.454866 10 1 0 -0.205359 1.118113 1.457115 11 6 0 2.164953 -0.680400 -0.426395 12 1 0 1.507682 -1.269326 -1.053073 13 6 0 2.175366 0.647005 -0.426427 14 1 0 2.825537 1.240167 0.201269 15 1 0 1.527409 1.246140 -1.053125 16 1 0 2.805743 -1.283659 0.201324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 1.468256 2.490721 0.000000 4 H 2.162657 3.405121 1.094413 0.000000 5 C 2.490719 3.010554 1.335449 2.112034 0.000000 6 H 3.480664 4.090038 2.127311 2.479581 1.080054 7 H 1.094413 2.112034 2.162656 2.369713 3.405116 8 H 2.127310 1.080054 3.480665 4.289246 4.090035 9 H 2.134212 1.081298 2.799207 3.858744 2.809993 10 H 2.799207 2.809989 2.134212 3.097576 1.081295 11 C 3.635146 3.281255 3.893200 4.646527 3.842009 12 H 3.131346 2.895507 3.673373 4.322633 3.994630 13 C 3.894109 3.842511 3.634384 4.294681 3.281249 14 H 4.738126 4.586743 4.328581 5.020290 3.665520 15 H 3.674262 3.995084 3.130754 3.567000 2.896110 16 H 4.329280 3.665551 4.737184 5.584333 4.585934 6 7 8 9 10 6 H 0.000000 7 H 4.289242 0.000000 8 H 5.169108 2.479579 0.000000 9 H 3.847837 3.097577 1.804402 0.000000 10 H 1.804397 3.858745 3.847830 2.234423 0.000000 11 C 4.549428 4.297010 3.721145 3.069697 3.521455 12 H 4.806530 3.569506 3.179203 3.049978 3.864637 13 C 3.719871 4.648622 4.550879 3.520238 3.072056 14 H 3.910005 5.586264 5.324418 4.050566 3.283045 15 H 3.178536 4.324573 4.807694 3.863767 3.052898 16 H 5.322684 5.022545 3.911469 3.280553 4.051205 11 12 13 14 15 11 C 0.000000 12 H 1.082388 0.000000 13 C 1.327446 2.123867 0.000000 14 H 2.125773 3.099625 1.081002 0.000000 15 H 2.123866 2.515543 1.082386 1.805180 0.000000 16 H 1.081002 1.805181 2.125773 2.523904 3.099623 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): 4.0528844 2.1428137 1.5925203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0091361859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717701546655E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277119 0.000001954 0.000055901 2 6 -0.000085459 0.000000877 -0.000085569 3 6 -0.000274627 0.000002362 0.000053722 4 1 -0.000037494 0.000000252 0.000015214 5 6 -0.000087280 0.000000694 -0.000084423 6 1 -0.000008095 0.000000099 -0.000006451 7 1 -0.000038332 0.000000329 0.000015925 8 1 -0.000008253 0.000000047 -0.000006274 9 1 0.000007721 -0.000000169 -0.000018295 10 1 0.000006928 0.000000087 -0.000017662 11 6 0.000343264 -0.000003551 0.000033375 12 1 -0.000034230 0.000001344 0.000071019 13 6 0.000342768 -0.000002037 0.000033966 14 1 0.000092226 -0.000001418 -0.000065738 15 1 -0.000034336 -0.000000817 0.000071123 16 1 0.000092317 -0.000000054 -0.000065834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343264 RMS 0.000098708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000232 Magnitude of corrector gradient = 0.0006867814 Magnitude of analytic gradient = 0.0006838723 Magnitude of difference = 0.0000079761 Angle between gradients (degrees)= 0.6209 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001145 at pt 92 Maximum DWI gradient std dev = 0.822889816 at pt 75 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 9.66882 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477022 -0.722527 -0.231754 2 6 0 -0.830189 -1.499177 0.641124 3 6 0 -1.464619 0.745685 -0.231741 4 1 0 -2.058879 1.201446 -1.029856 5 6 0 -0.806559 1.511294 0.642496 6 1 0 -0.824576 2.590777 0.611791 7 1 0 -2.080461 -1.168155 -1.028708 8 1 0 -0.866458 -2.578201 0.610414 9 1 0 -0.217044 -1.116333 1.445399 10 1 0 -0.201630 1.118151 1.448013 11 6 0 2.179950 -0.680514 -0.425110 12 1 0 1.493124 -1.269061 -1.021437 13 6 0 2.190337 0.646876 -0.425110 14 1 0 2.870236 1.239851 0.172093 15 1 0 1.512796 1.246102 -1.021423 16 1 0 2.850490 -1.284060 0.172087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 1.468264 2.490742 0.000000 4 H 2.162682 3.405175 1.094464 0.000000 5 C 2.490740 3.010563 1.335474 2.112125 0.000000 6 H 3.480695 4.090063 2.127338 2.479667 1.080070 7 H 1.094468 2.112131 2.162684 2.369700 3.405172 8 H 2.127337 1.080070 3.480695 4.289299 4.090059 9 H 2.134355 1.081376 2.799348 3.858930 2.810089 10 H 2.799345 2.810081 2.134349 3.097764 1.081368 11 C 3.662321 3.296665 3.918459 4.677089 3.855262 12 H 3.121548 2.866155 3.664842 4.326685 3.973360 13 C 3.919460 3.855641 3.661401 4.327713 3.296724 14 H 4.786718 4.627678 4.381581 5.073690 3.716690 15 H 3.665800 3.973688 3.120740 3.571964 2.866769 16 H 4.382438 3.716674 4.785719 5.632434 4.627018 6 7 8 9 10 6 H 0.000000 7 H 4.289296 0.000000 8 H 5.169148 2.479669 0.000000 9 H 3.847942 3.097777 1.804438 0.000000 10 H 1.804427 3.858931 3.847932 2.234538 0.000000 11 C 4.561106 4.330500 3.735522 3.071534 3.523593 12 H 4.789313 3.575017 3.153476 3.005542 3.830033 13 C 3.734115 4.679571 4.562611 3.521816 3.074441 14 H 3.958531 5.634698 5.360273 4.087078 3.328534 15 H 3.152594 4.328994 4.790515 3.828662 3.008943 16 H 5.358527 5.076379 3.960130 3.325541 4.088281 11 12 13 14 15 11 C 0.000000 12 H 1.083385 0.000000 13 C 1.327431 2.124271 0.000000 14 H 2.126253 3.100902 1.081912 0.000000 15 H 2.124272 2.515240 1.083385 1.807529 0.000000 16 H 1.081913 1.807530 2.126255 2.523989 3.100905 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): 4.0651606 2.1181712 1.5770128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8703993933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000402 -0.000003 -0.000043 Rot= 1.000000 -0.000002 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717011363500E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245284 -0.000023561 0.000075441 2 6 -0.000098142 0.000029852 -0.000103786 3 6 -0.000242635 0.000025464 0.000071726 4 1 -0.000022150 -0.000004176 0.000031709 5 6 -0.000100039 -0.000026485 -0.000101700 6 1 -0.000007696 -0.000001621 -0.000006266 7 1 -0.000021787 0.000005204 0.000034273 8 1 -0.000007751 0.000001917 -0.000005880 9 1 -0.000008161 -0.000004015 -0.000035620 10 1 -0.000007670 0.000003633 -0.000033130 11 6 0.000324556 -0.000308373 0.000036952 12 1 0.000308927 0.000200547 0.000365521 13 6 0.000328215 0.000303106 0.000037343 14 1 -0.000254723 -0.000206692 -0.000366117 15 1 0.000306116 -0.000206059 0.000366195 16 1 -0.000251776 0.000211259 -0.000366661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366661 RMS 0.000182902 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553664496 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476479 -0.722532 -0.231965 2 6 0 -0.830148 -1.499176 0.641236 3 6 0 -1.464083 0.745681 -0.231947 4 1 0 -2.057881 1.201441 -1.030358 5 6 0 -0.806514 1.511292 0.642606 6 1 0 -0.824500 2.590777 0.611880 7 1 0 -2.079439 -1.168166 -1.029225 8 1 0 -0.866376 -2.578202 0.610500 9 1 0 -0.217519 -1.116329 1.445851 10 1 0 -0.202080 1.118154 1.448451 11 6 0 2.179404 -0.680511 -0.425025 12 1 0 1.491694 -1.269032 -1.018742 13 6 0 2.189792 0.646881 -0.425025 14 1 0 2.870597 1.239836 0.169521 15 1 0 1.511366 1.246092 -1.018727 16 1 0 2.850851 -1.284048 0.169515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 1.468265 2.490724 0.000000 4 H 2.162667 3.405126 1.094428 0.000000 5 C 2.490722 3.010561 1.335440 2.112046 0.000000 6 H 3.480684 4.090062 2.127319 2.479602 1.080072 7 H 1.094429 2.112046 2.162666 2.369705 3.405121 8 H 2.127318 1.080071 3.480685 4.289265 4.090058 9 H 2.134274 1.081338 2.799288 3.858835 2.810073 10 H 2.799288 2.810068 2.134274 3.097648 1.081334 11 C 3.661219 3.296139 3.917436 4.675762 3.854808 12 H 3.118932 2.863467 3.662613 4.324680 3.971403 13 C 3.918431 3.855192 3.660306 4.326279 3.296193 14 H 4.786351 4.628198 4.381189 5.072581 3.717344 15 H 3.663563 3.971733 3.118129 3.569545 2.864075 16 H 4.382040 3.717331 4.785356 5.631429 4.627533 6 7 8 9 10 6 H 0.000000 7 H 4.289259 0.000000 8 H 5.169148 2.479601 0.000000 9 H 3.847930 3.097650 1.804411 0.000000 10 H 1.804404 3.858836 3.847921 2.234538 0.000000 11 C 4.560694 4.329042 3.735013 3.071702 3.523716 12 H 4.787672 3.572572 3.151008 3.003156 3.828129 13 C 3.733612 4.678224 4.562196 3.521964 3.074583 14 H 3.959099 5.633677 5.360676 4.088642 3.330438 15 H 3.150131 4.326965 4.788868 3.826777 3.006532 16 H 5.358932 5.075250 3.960692 3.327470 4.089822 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 C 1.327432 2.123808 0.000000 14 H 2.125785 3.099639 1.081007 0.000000 15 H 2.123806 2.515201 1.082496 1.805403 0.000000 16 H 1.081007 1.805405 2.125785 2.523961 3.099636 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): 4.0652911 2.1191809 1.5775548 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8844438709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716991624879E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262403 0.000001798 0.000053715 2 6 -0.000086476 0.000000755 -0.000078820 3 6 -0.000259370 0.000002260 0.000051033 4 1 -0.000034798 0.000000227 0.000014144 5 6 -0.000088500 0.000000851 -0.000077539 6 1 -0.000008009 0.000000111 -0.000006048 7 1 -0.000035805 0.000000310 0.000015011 8 1 -0.000008217 0.000000035 -0.000005820 9 1 0.000006254 -0.000000194 -0.000016917 10 1 0.000005319 0.000000140 -0.000016159 11 6 0.000330486 -0.000003699 0.000028824 12 1 -0.000028058 0.000001417 0.000069968 13 6 0.000329794 -0.000001682 0.000029766 14 1 0.000083929 -0.000001538 -0.000065570 15 1 -0.000028200 -0.000000988 0.000070132 16 1 0.000084055 0.000000198 -0.000065721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330486 RMS 0.000094290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000275 Magnitude of corrector gradient = 0.0006565942 Magnitude of analytic gradient = 0.0006532584 Magnitude of difference = 0.0000090991 Angle between gradients (degrees)= 0.7406 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001217 at pt 96 Maximum DWI gradient std dev = 0.856692702 at pt 79 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.93004 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488668 -0.722442 -0.229366 2 6 0 -0.834220 -1.499147 0.637750 3 6 0 -1.476110 0.745780 -0.229490 4 1 0 -2.077044 1.201579 -1.022585 5 6 0 -0.810691 1.511339 0.639185 6 1 0 -0.828981 2.590842 0.608689 7 1 0 -2.099242 -1.168011 -1.020919 8 1 0 -0.870993 -2.578184 0.607453 9 1 0 -0.214078 -1.116418 1.436742 10 1 0 -0.199230 1.118216 1.439806 11 6 0 2.194807 -0.680629 -0.423960 12 1 0 1.479746 -1.268800 -0.986649 13 6 0 2.205156 0.646748 -0.423906 14 1 0 2.913507 1.239528 0.139412 15 1 0 1.499338 1.246046 -0.986527 16 1 0 2.893832 -1.284431 0.139305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335464 0.000000 3 C 1.468275 2.490747 0.000000 4 H 2.162693 3.405180 1.094475 0.000000 5 C 2.490745 3.010578 1.335462 2.112127 0.000000 6 H 3.480715 4.090096 2.127340 2.479671 1.080089 7 H 1.094481 2.112135 2.162695 2.369695 3.405176 8 H 2.127339 1.080088 3.480715 4.289312 4.090091 9 H 2.134412 1.081409 2.799434 3.859021 2.810187 10 H 2.799430 2.810177 2.134404 3.097823 1.081399 11 C 3.688849 3.312433 3.943107 4.706354 3.868853 12 H 3.111827 2.836578 3.656351 4.330684 3.952039 13 C 3.944219 3.869081 3.687726 4.359299 3.312554 14 H 4.833680 4.668420 4.432675 5.124185 3.767401 15 H 3.657378 3.952196 3.110733 3.576840 2.837174 16 H 4.433741 3.767350 4.832614 5.678015 4.667945 6 7 8 9 10 6 H 0.000000 7 H 4.289309 0.000000 8 H 5.169197 2.479673 0.000000 9 H 3.848059 3.097838 1.804444 0.000000 10 H 1.804430 3.859022 3.848045 2.234685 0.000000 11 C 4.572984 4.362655 3.750155 3.074874 3.527163 12 H 4.772019 3.580571 3.127558 2.960588 3.795325 13 C 3.748565 4.709312 4.574558 3.524692 3.078438 14 H 4.006555 5.680692 5.395964 4.124964 3.375629 15 H 3.126381 4.333432 4.773256 3.793318 2.964552 16 H 5.394201 5.127423 4.008350 3.372043 4.126870 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 C 1.327417 2.124199 0.000000 14 H 2.126245 3.100870 1.081886 0.000000 15 H 2.124202 2.514922 1.083457 1.807665 0.000000 16 H 1.081888 1.807666 2.126249 2.524036 3.100875 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): 4.0773802 2.0942002 1.5618827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7417468213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000404 -0.000003 -0.000048 Rot= 1.000000 -0.000002 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716341359135E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230415 -0.000021640 0.000070932 2 6 -0.000101585 0.000027418 -0.000091716 3 6 -0.000227295 0.000022909 0.000066387 4 1 -0.000020311 -0.000003623 0.000028224 5 6 -0.000103599 -0.000023651 -0.000089295 6 1 -0.000007934 -0.000001423 -0.000005643 7 1 -0.000019875 0.000004776 0.000031331 8 1 -0.000008020 0.000001750 -0.000005160 9 1 -0.000008991 -0.000003581 -0.000031719 10 1 -0.000008394 0.000003102 -0.000028736 11 6 0.000314979 -0.000297434 0.000029534 12 1 0.000317565 0.000192527 0.000334487 13 6 0.000317926 0.000292319 0.000030181 14 1 -0.000265892 -0.000199365 -0.000336723 15 1 0.000315131 -0.000198536 0.000335431 16 1 -0.000263288 0.000204453 -0.000337514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337514 RMS 0.000175869 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580491819 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488122 -0.722447 -0.229587 2 6 0 -0.834173 -1.499147 0.637860 3 6 0 -1.475572 0.745776 -0.229705 4 1 0 -2.076051 1.201574 -1.023103 5 6 0 -0.810638 1.511338 0.639292 6 1 0 -0.828898 2.590843 0.608773 7 1 0 -2.098216 -1.168021 -1.021456 8 1 0 -0.870903 -2.578186 0.607532 9 1 0 -0.214547 -1.116417 1.437205 10 1 0 -0.199668 1.118222 1.440251 11 6 0 2.194251 -0.680625 -0.423863 12 1 0 1.478340 -1.268776 -0.983842 13 6 0 2.204600 0.646753 -0.423810 14 1 0 2.913828 1.239514 0.136743 15 1 0 1.497932 1.246039 -0.983719 16 1 0 2.894152 -1.284417 0.136637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 1.468276 2.490731 0.000000 4 H 2.162680 3.405137 1.094444 0.000000 5 C 2.490729 3.010578 1.335432 2.112056 0.000000 6 H 3.480705 4.090097 2.127323 2.479612 1.080090 7 H 1.094445 2.112056 2.162678 2.369700 3.405130 8 H 2.127321 1.080090 3.480706 4.289282 4.090092 9 H 2.134338 1.081374 2.799381 3.858937 2.810175 10 H 2.799380 2.810168 2.134338 3.097720 1.081369 11 C 3.687731 3.311885 3.942070 4.705022 3.868379 12 H 3.109223 2.833850 3.654139 4.328725 3.950066 13 C 3.943174 3.868614 3.686617 4.357861 3.312002 14 H 4.833285 4.668928 4.432255 5.123043 3.768035 15 H 3.655157 3.950226 3.108139 3.574476 2.834440 16 H 4.433312 3.767989 4.832223 5.676977 4.668446 6 7 8 9 10 6 H 0.000000 7 H 4.289274 0.000000 8 H 5.169200 2.479609 0.000000 9 H 3.848051 3.097723 1.804420 0.000000 10 H 1.804411 3.858937 3.848039 2.234690 0.000000 11 C 4.572555 4.361186 3.749624 3.075027 3.527268 12 H 4.770369 3.578172 3.125054 2.958132 3.793375 13 C 3.748042 4.707952 4.574124 3.524828 3.078557 14 H 4.007105 5.679633 5.396356 4.126540 3.377529 15 H 3.123886 4.331443 4.771599 3.791392 2.962063 16 H 5.394595 5.126253 4.008892 3.373976 4.128415 11 12 13 14 15 11 C 0.000000 12 H 1.082602 0.000000 13 C 1.327418 2.123756 0.000000 14 H 2.125795 3.099654 1.081013 0.000000 15 H 2.123754 2.514892 1.082600 1.805613 0.000000 16 H 1.081013 1.805614 2.125794 2.524008 3.099652 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): 4.0775005 2.0952096 1.5624273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7556772504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716323154582E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246453 0.000001661 0.000051017 2 6 -0.000091373 0.000000739 -0.000068022 3 6 -0.000242757 0.000002122 0.000047715 4 1 -0.000031595 0.000000204 0.000012654 5 6 -0.000093683 0.000000980 -0.000066579 6 1 -0.000008242 0.000000119 -0.000005317 7 1 -0.000032810 0.000000280 0.000013712 8 1 -0.000008508 0.000000035 -0.000005025 9 1 0.000004125 -0.000000192 -0.000014878 10 1 0.000003012 0.000000179 -0.000013966 11 6 0.000320458 -0.000003805 0.000020656 12 1 -0.000020283 0.000001390 0.000065609 13 6 0.000319505 -0.000001433 0.000022066 14 1 0.000074452 -0.000001590 -0.000062632 15 1 -0.000020469 -0.000001090 0.000065851 16 1 0.000074622 0.000000402 -0.000062859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320458 RMS 0.000089904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006261465 Magnitude of analytic gradient = 0.0006228746 Magnitude of difference = 0.0000093392 Angle between gradients (degrees)= 0.8025 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873240489 at pt 83 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 10.19118 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500377 -0.722357 -0.226950 2 6 0 -0.838855 -1.499113 0.634716 3 6 0 -1.487614 0.745874 -0.227256 4 1 0 -2.094578 1.201708 -1.015742 5 6 0 -0.815451 1.511392 0.636228 6 1 0 -0.833911 2.590915 0.605845 7 1 0 -2.117582 -1.167876 -1.013389 8 1 0 -0.876102 -2.578163 0.604803 9 1 0 -0.212257 -1.116501 1.428749 10 1 0 -0.198146 1.118306 1.432403 11 6 0 2.210321 -0.680750 -0.423172 12 1 0 1.469745 -1.268592 -0.952251 13 6 0 2.220614 0.646614 -0.423034 14 1 0 2.954710 1.239213 0.106379 15 1 0 1.489223 1.245985 -0.951961 16 1 0 2.935141 -1.284777 0.106114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335452 0.000000 3 C 1.468287 2.490753 0.000000 4 H 2.162705 3.405185 1.094486 0.000000 5 C 2.490750 3.010596 1.335449 2.112125 0.000000 6 H 3.480732 4.090132 2.127336 2.479661 1.080108 7 H 1.094493 2.112134 2.162708 2.369697 3.405181 8 H 2.127334 1.080107 3.480732 4.289321 4.090126 9 H 2.134466 1.081436 2.799523 3.859114 2.810295 10 H 2.799518 2.810283 2.134456 3.097874 1.081424 11 C 3.716116 3.329612 3.968420 4.735709 3.883698 12 H 3.105811 2.810914 3.650981 4.337143 3.933663 13 C 3.969673 3.883726 3.714718 4.390935 3.329800 14 H 4.879208 4.708365 4.482068 5.172607 3.816928 15 H 3.652085 3.933580 3.104330 3.584642 2.811460 16 H 4.483422 3.816858 4.878057 5.721821 4.708134 6 7 8 9 10 6 H 0.000000 7 H 4.289317 0.000000 8 H 5.169250 2.479663 0.000000 9 H 3.848189 3.097893 1.804448 0.000000 10 H 1.804431 3.859114 3.848172 2.234855 0.000000 11 C 4.585849 4.395041 3.766021 3.080321 3.532770 12 H 4.757131 3.589261 3.105220 2.919148 3.763737 13 C 3.764176 4.739286 4.587514 3.529382 3.084726 14 H 4.053420 5.725042 5.431014 4.162660 3.422493 15 H 3.103635 4.340454 4.758401 3.760872 2.923817 16 H 5.429224 5.176578 4.055504 3.418157 4.165493 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 C 1.327403 2.124121 0.000000 14 H 2.126216 3.100791 1.081827 0.000000 15 H 2.124125 2.514653 1.083486 1.807700 0.000000 16 H 1.081830 1.807701 2.126222 2.524066 3.100799 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): 4.0890260 2.0694655 1.5464041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6046848573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000407 -0.000003 -0.000053 Rot= 1.000000 -0.000001 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715719585426E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214461 -0.000018822 0.000064964 2 6 -0.000105628 0.000024057 -0.000076299 3 6 -0.000210725 0.000019365 0.000059363 4 1 -0.000018590 -0.000002903 0.000023760 5 6 -0.000107855 -0.000019786 -0.000073434 6 1 -0.000008275 -0.000001186 -0.000004807 7 1 -0.000018094 0.000004209 0.000027533 8 1 -0.000008400 0.000001550 -0.000004204 9 1 -0.000009602 -0.000003049 -0.000027000 10 1 -0.000008912 0.000002457 -0.000023411 11 6 0.000305103 -0.000275289 0.000019628 12 1 0.000310705 0.000177205 0.000292866 13 6 0.000306984 0.000270296 0.000020614 14 1 -0.000261574 -0.000184223 -0.000296303 15 1 0.000308863 -0.000183594 0.000294135 16 1 -0.000259540 0.000189712 -0.000297405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310705 RMS 0.000163668 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.588180376 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499857 -0.722361 -0.227169 2 6 0 -0.838798 -1.499114 0.634812 3 6 0 -1.487104 0.745871 -0.227468 4 1 0 -2.093650 1.201703 -1.016240 5 6 0 -0.815388 1.511393 0.636320 6 1 0 -0.833820 2.590916 0.605913 7 1 0 -2.116613 -1.167885 -1.013913 8 1 0 -0.876002 -2.578166 0.604864 9 1 0 -0.212686 -1.116503 1.429188 10 1 0 -0.198536 1.118313 1.432818 11 6 0 2.209780 -0.680746 -0.423062 12 1 0 1.468393 -1.268574 -0.949399 13 6 0 2.220074 0.646619 -0.422926 14 1 0 2.955009 1.239201 0.103686 15 1 0 1.487871 1.245982 -0.949109 16 1 0 2.935439 -1.284763 0.103422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 1.468288 2.490740 0.000000 4 H 2.162694 3.405149 1.094460 0.000000 5 C 2.490737 3.010599 1.335424 2.112065 0.000000 6 H 3.480724 4.090136 2.127321 2.479610 1.080109 7 H 1.094461 2.112065 2.162692 2.369700 3.405141 8 H 2.127319 1.080108 3.480725 4.289295 4.090129 9 H 2.134402 1.081406 2.799479 3.859044 2.810289 10 H 2.799477 2.810280 2.134401 3.097789 1.081400 11 C 3.715039 3.329062 3.967423 4.734446 3.883220 12 H 3.103300 2.808203 3.648854 4.335307 3.931714 13 C 3.968666 3.883255 3.713653 4.389573 3.329243 14 H 4.878834 4.708868 4.481674 5.171518 3.817549 15 H 3.649945 3.931634 3.101831 3.582424 2.808742 16 H 4.483016 3.817484 4.877688 5.720829 4.708627 6 7 8 9 10 6 H 0.000000 7 H 4.289286 0.000000 8 H 5.169255 2.479606 0.000000 9 H 3.848187 3.097792 1.804427 0.000000 10 H 1.804416 3.859043 3.848172 2.234864 0.000000 11 C 4.585419 4.393642 3.765486 3.080431 3.532830 12 H 4.755507 3.587000 3.102733 2.916647 3.761760 13 C 3.763651 4.737989 4.587076 3.529482 3.084793 14 H 4.053960 5.724023 5.431401 4.164203 3.424332 15 H 3.101160 4.338578 4.756767 3.758926 2.921274 16 H 5.429613 5.175454 4.056034 3.420038 4.166997 11 12 13 14 15 11 C 0.000000 12 H 1.082695 0.000000 13 C 1.327404 2.123714 0.000000 14 H 2.125800 3.099670 1.081020 0.000000 15 H 2.123712 2.514631 1.082693 1.805800 0.000000 16 H 1.081019 1.805801 2.125799 2.524040 3.099667 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): 4.0891490 2.0704295 1.5469244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6179681614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715704094624E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228692 0.000001535 0.000047597 2 6 -0.000097391 0.000000822 -0.000054858 3 6 -0.000224138 0.000001947 0.000043494 4 1 -0.000027988 0.000000182 0.000010831 5 6 -0.000100134 0.000001058 -0.000053184 6 1 -0.000008578 0.000000121 -0.000004381 7 1 -0.000029478 0.000000242 0.000012136 8 1 -0.000008914 0.000000044 -0.000004009 9 1 0.000001753 -0.000000165 -0.000012455 10 1 0.000000398 0.000000200 -0.000011341 11 6 0.000309899 -0.000003831 0.000010725 12 1 -0.000012366 0.000001280 0.000058891 13 6 0.000308617 -0.000001287 0.000012728 14 1 0.000064696 -0.000001561 -0.000057541 15 1 -0.000012605 -0.000001119 0.000059232 16 1 0.000064921 0.000000532 -0.000057863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309899 RMS 0.000085193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005930165 Magnitude of analytic gradient = 0.0005902322 Magnitude of difference = 0.0000087829 Angle between gradients (degrees)= 0.8067 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001017 at pt 96 Maximum DWI gradient std dev = 0.869010084 at pt 91 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.45226 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512148 -0.722272 -0.224520 2 6 0 -0.844211 -1.499067 0.632128 3 6 0 -1.499105 0.745969 -0.225076 4 1 0 -2.111294 1.201831 -1.009509 5 6 0 -0.820975 1.511452 0.633739 6 1 0 -0.839486 2.590993 0.603360 7 1 0 -2.135391 -1.167751 -1.006220 8 1 0 -0.881922 -2.578131 0.602588 9 1 0 -0.211778 -1.116571 1.421604 10 1 0 -0.198660 1.118417 1.426054 11 6 0 2.226610 -0.680880 -0.422840 12 1 0 1.463370 -1.268447 -0.918988 13 6 0 2.236822 0.646472 -0.422576 14 1 0 2.993808 1.238907 0.073592 15 1 0 1.482686 1.245917 -0.918445 16 1 0 2.974392 -1.285097 0.073086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335438 0.000000 3 C 1.468299 2.490757 0.000000 4 H 2.162720 3.405190 1.094496 0.000000 5 C 2.490754 3.010610 1.335436 2.112120 0.000000 6 H 3.480745 4.090164 2.127326 2.479639 1.080126 7 H 1.094504 2.112132 2.162723 2.369707 3.405185 8 H 2.127323 1.080126 3.480744 4.289326 4.090156 9 H 2.134516 1.081456 2.799610 3.859204 2.810402 10 H 2.799603 2.810387 2.134503 3.097917 1.081441 11 C 3.744243 3.348482 3.994492 4.765101 3.900059 12 H 3.103917 2.789996 3.649061 4.346112 3.918805 13 C 3.995931 3.899809 3.742467 4.422559 3.348748 14 H 4.923285 4.747510 4.529730 5.218864 3.865309 15 H 3.650251 3.918376 3.101901 3.595404 2.790455 16 H 4.531488 3.865234 4.922022 5.763768 4.747613 6 7 8 9 10 6 H 0.000000 7 H 4.289321 0.000000 8 H 5.169298 2.479641 0.000000 9 H 3.848320 3.097940 1.804449 0.000000 10 H 1.804429 3.859202 3.848299 2.235031 0.000000 11 C 4.599911 4.427689 3.783390 3.088291 3.540878 12 H 4.745099 3.601226 3.087210 2.882284 3.736132 13 C 3.781187 4.769517 4.601695 3.536236 3.093823 14 H 4.099137 5.767727 5.465427 4.200142 3.469225 15 H 3.085061 4.350170 4.746394 3.732076 2.887881 16 H 5.463600 5.223844 4.101642 3.463897 4.204243 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 C 1.327391 2.124045 0.000000 14 H 2.126175 3.100690 1.081753 0.000000 15 H 2.124051 2.514438 1.083486 1.807671 0.000000 16 H 1.081757 1.807671 2.126182 2.524079 3.100702 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): 4.0998137 2.0438122 1.5305199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4567470860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000409 -0.000003 -0.000056 Rot= 1.000000 -0.000001 -0.000269 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715151016872E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197220 -0.000015521 0.000057907 2 6 -0.000107917 0.000020193 -0.000059846 3 6 -0.000192610 0.000015210 0.000050886 4 1 -0.000016956 -0.000002094 0.000018744 5 6 -0.000110542 -0.000015304 -0.000056340 6 1 -0.000008510 -0.000000930 -0.000003904 7 1 -0.000016430 0.000003596 0.000023376 8 1 -0.000008688 0.000001336 -0.000003147 9 1 -0.000009812 -0.000002505 -0.000022125 10 1 -0.000009059 0.000001770 -0.000017750 11 6 0.000292156 -0.000247848 0.000009326 12 1 0.000293362 0.000158588 0.000248872 13 6 0.000292665 0.000242978 0.000010766 14 1 -0.000247004 -0.000165250 -0.000252909 15 1 0.000292286 -0.000165346 0.000250533 16 1 -0.000245723 0.000171127 -0.000254389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293362 RMS 0.000148838 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573583361 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511677 -0.722276 -0.224725 2 6 0 -0.844147 -1.499070 0.632205 3 6 0 -1.498647 0.745966 -0.225273 4 1 0 -2.110474 1.201826 -1.009962 5 6 0 -0.820903 1.511454 0.633812 6 1 0 -0.839391 2.590995 0.603407 7 1 0 -2.134521 -1.167758 -1.006705 8 1 0 -0.881816 -2.578135 0.602628 9 1 0 -0.212150 -1.116575 1.421996 10 1 0 -0.198984 1.118425 1.426416 11 6 0 2.226109 -0.680876 -0.422724 12 1 0 1.462117 -1.268435 -0.916171 13 6 0 2.236321 0.646477 -0.422461 14 1 0 2.994084 1.238898 0.070949 15 1 0 1.481434 1.245916 -0.915627 16 1 0 2.974667 -1.285082 0.070444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335415 0.000000 3 C 1.468300 2.490748 0.000000 4 H 2.162712 3.405163 1.094476 0.000000 5 C 2.490744 3.010615 1.335416 2.112074 0.000000 6 H 3.480738 4.090170 2.127314 2.479598 1.080128 7 H 1.094477 2.112074 2.162709 2.369708 3.405153 8 H 2.127310 1.080127 3.480739 4.289306 4.090161 9 H 2.134463 1.081431 2.799576 3.859150 2.810400 10 H 2.799574 2.810390 2.134461 3.097852 1.081423 11 C 3.743255 3.347953 3.993578 4.763965 3.899597 12 H 3.101586 2.787385 3.647091 4.344467 3.916939 13 C 3.995006 3.899356 3.741493 4.421335 3.348211 14 H 4.922957 4.747999 4.529388 5.217879 3.865906 15 H 3.648265 3.916511 3.099583 3.593417 2.787836 16 H 4.531132 3.865839 4.921701 5.762868 4.748089 6 7 8 9 10 6 H 0.000000 7 H 4.289295 0.000000 8 H 5.169304 2.479593 0.000000 9 H 3.848324 3.097857 1.804432 0.000000 10 H 1.804419 3.859147 3.848304 2.235043 0.000000 11 C 4.599497 4.426418 3.782874 3.088354 3.540887 12 H 4.743549 3.599185 3.084815 2.879801 3.734177 13 C 3.780683 4.768338 4.601272 3.536295 3.093832 14 H 4.099660 5.766795 5.465805 4.201609 3.470949 15 H 3.082683 4.348476 4.744830 3.730157 2.885347 16 H 5.463979 5.222817 4.102154 3.465673 4.205659 11 12 13 14 15 11 C 0.000000 12 H 1.082774 0.000000 13 C 1.327392 2.123683 0.000000 14 H 2.125801 3.099685 1.081028 0.000000 15 H 2.123681 2.514425 1.082772 1.805961 0.000000 16 H 1.081027 1.805961 2.125801 2.524055 3.099683 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): 4.0999443 2.0446914 1.5309933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4689624480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715138480319E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209162 0.000001415 0.000043507 2 6 -0.000101857 0.000000967 -0.000041373 3 6 -0.000203419 0.000001744 0.000038308 4 1 -0.000024152 0.000000159 0.000008818 5 6 -0.000105281 0.000001092 -0.000039331 6 1 -0.000008805 0.000000119 -0.000003401 7 1 -0.000026028 0.000000200 0.000010463 8 1 -0.000009232 0.000000060 -0.000002924 9 1 -0.000000426 -0.000000119 -0.000009992 10 1 -0.000002130 0.000000208 -0.000008596 11 6 0.000296177 -0.000003743 0.000001029 12 1 -0.000005597 0.000001103 0.000051233 13 6 0.000294479 -0.000001254 0.000003781 14 1 0.000055522 -0.000001444 -0.000051388 15 1 -0.000005903 -0.000001074 0.000051698 16 1 0.000055814 0.000000568 -0.000051830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296177 RMS 0.000079894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005556106 Magnitude of analytic gradient = 0.0005535214 Magnitude of difference = 0.0000076818 Angle between gradients (degrees)= 0.7637 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854774840 at pt 105 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.71333 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523936 -0.722188 -0.222092 2 6 0 -0.850292 -1.499007 0.630033 3 6 0 -1.510498 0.746062 -0.223003 4 1 0 -2.126979 1.201944 -1.004069 5 6 0 -0.827293 1.511519 0.631783 6 1 0 -0.845708 2.591076 0.601274 7 1 0 -2.152619 -1.167639 -0.999454 8 1 0 -0.888492 -2.578082 0.600891 9 1 0 -0.212635 -1.116617 1.415366 10 1 0 -0.200923 1.118547 1.420941 11 6 0 2.243639 -0.681021 -0.423001 12 1 0 1.460407 -1.268366 -0.887196 13 6 0 2.253732 0.646321 -0.422546 14 1 0 3.030913 1.238612 0.041368 15 1 0 1.479487 1.245836 -0.886275 16 1 0 3.011722 -1.285392 0.040501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335425 0.000000 3 C 1.468312 2.490758 0.000000 4 H 2.162737 3.405195 1.094505 0.000000 5 C 2.490755 3.010614 1.335422 2.112115 0.000000 6 H 3.480753 4.090186 2.127311 2.479610 1.080145 7 H 1.094514 2.112129 2.162741 2.369727 3.405189 8 H 2.127307 1.080144 3.480751 4.289329 4.090175 9 H 2.134562 1.081470 2.799692 3.859288 2.810499 10 H 2.799683 2.810482 2.134545 3.097954 1.081451 11 C 3.773153 3.369035 4.021208 4.794320 3.917962 12 H 3.105958 2.773897 3.650391 4.357227 3.907509 13 C 4.022906 3.917311 3.770835 4.453933 3.369406 14 H 4.965964 4.785900 4.575687 5.262901 3.912649 15 H 3.651686 3.906562 3.103179 3.608656 2.774225 16 H 4.578028 3.912586 4.964546 5.803810 4.786477 6 7 8 9 10 6 H 0.000000 7 H 4.289322 0.000000 8 H 5.169335 2.479612 0.000000 9 H 3.848443 3.097983 1.804448 0.000000 10 H 1.804423 3.859285 3.848415 2.235202 0.000000 11 C 4.615173 4.460514 3.802294 3.098810 3.551683 12 H 4.735927 3.616172 3.073610 2.850244 3.712798 13 C 3.799580 4.799917 4.617117 3.545256 3.105926 14 H 4.143772 5.808817 5.499268 4.237403 3.516020 15 H 3.070669 4.362324 4.737229 3.707023 2.857136 16 H 5.497384 5.269325 4.146896 3.509304 4.243304 11 12 13 14 15 11 C 0.000000 12 H 1.083469 0.000000 13 C 1.327381 2.123981 0.000000 14 H 2.126130 3.100591 1.081681 0.000000 15 H 2.123989 2.514275 1.083475 1.807622 0.000000 16 H 1.081688 1.807620 2.126141 2.524077 3.100609 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): 4.1095852 2.0173638 1.5143052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2979654717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000407 -0.000003 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714636834866E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178897 -0.000012299 0.000050511 2 6 -0.000107056 0.000016420 -0.000044530 3 6 -0.000172959 0.000010940 0.000041473 4 1 -0.000015301 -0.000001295 0.000013668 5 6 -0.000110384 -0.000010740 -0.000040058 6 1 -0.000008501 -0.000000683 -0.000003073 7 1 -0.000014797 0.000003054 0.000019472 8 1 -0.000008755 0.000001139 -0.000002107 9 1 -0.000009643 -0.000002042 -0.000017751 10 1 -0.000008870 0.000001125 -0.000012305 11 6 0.000274877 -0.000221105 0.000000393 12 1 0.000272352 0.000140568 0.000209009 13 6 0.000273664 0.000216361 0.000002442 14 1 -0.000229147 -0.000146542 -0.000213178 15 1 0.000272219 -0.000147879 0.000211174 16 1 -0.000228800 0.000152979 -0.000215139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274877 RMS 0.000133987 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 = 0.000000512 at pt 128 Maximum DWI gradient std dev = 0.545624032 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523518 -0.722191 -0.222281 2 6 0 -0.850227 -1.499011 0.630092 3 6 0 -1.510097 0.746059 -0.223181 4 1 0 -2.126276 1.201939 -1.004468 5 6 0 -0.827217 1.511522 0.631837 6 1 0 -0.845615 2.591079 0.601305 7 1 0 -2.151853 -1.167645 -0.999893 8 1 0 -0.888384 -2.578087 0.600912 9 1 0 -0.212953 -1.116623 1.415710 10 1 0 -0.201180 1.118557 1.421247 11 6 0 2.243186 -0.681018 -0.422884 12 1 0 1.459281 -1.268361 -0.884468 13 6 0 2.253280 0.646325 -0.422429 14 1 0 3.031156 1.238607 0.038821 15 1 0 1.478363 1.245835 -0.883546 16 1 0 3.011963 -1.285377 0.037954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 1.468312 2.490752 0.000000 4 H 2.162732 3.405176 1.094492 0.000000 5 C 2.490748 3.010621 1.335408 2.112082 0.000000 6 H 3.480748 4.090194 2.127301 2.479578 1.080146 7 H 1.094493 2.112081 2.162729 2.369726 3.405163 8 H 2.127297 1.080145 3.480748 4.289315 4.090183 9 H 2.134519 1.081450 2.799667 3.859249 2.810502 10 H 2.799664 2.810490 2.134517 3.097909 1.081440 11 C 3.772267 3.368542 4.020394 4.793325 3.917529 12 H 3.103850 2.771447 3.648616 4.355801 3.905765 13 C 4.022077 3.916890 3.769968 4.452863 3.368903 14 H 4.965678 4.786364 4.575394 5.262025 3.913207 15 H 3.649889 3.904819 3.101089 3.606934 2.771764 16 H 4.577717 3.913155 4.964268 5.803007 4.786924 6 7 8 9 10 6 H 0.000000 7 H 4.289300 0.000000 8 H 5.169343 2.479572 0.000000 9 H 3.848450 3.097915 1.804434 0.000000 10 H 1.804417 3.859244 3.848426 2.235218 0.000000 11 C 4.614788 4.459385 3.801810 3.098838 3.551649 12 H 4.734484 3.614381 3.071362 2.847843 3.710907 13 C 3.799112 4.798869 4.616721 3.545285 3.105885 14 H 4.144264 5.807973 5.499626 4.238770 3.517600 15 H 3.068442 4.360835 4.735767 3.705177 2.854669 16 H 5.497743 5.268395 4.147376 3.510950 4.244607 11 12 13 14 15 11 C 0.000000 12 H 1.082839 0.000000 13 C 1.327381 2.123661 0.000000 14 H 2.125800 3.099700 1.081037 0.000000 15 H 2.123658 2.514268 1.082838 1.806095 0.000000 16 H 1.081036 1.806094 2.125800 2.524056 3.099697 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): 4.1097192 2.0181445 1.5147245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3089715355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714626797813E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188453 0.000001293 0.000039053 2 6 -0.000103048 0.000001129 -0.000029237 3 6 -0.000180992 0.000001534 0.000032279 4 1 -0.000020252 0.000000131 0.000006745 5 6 -0.000107540 0.000001122 -0.000026599 6 1 -0.000008783 0.000000115 -0.000002519 7 1 -0.000022693 0.000000160 0.000008883 8 1 -0.000009334 0.000000077 -0.000001894 9 1 -0.000002093 -0.000000067 -0.000007787 10 1 -0.000004318 0.000000213 -0.000005974 11 6 0.000278124 -0.000003591 -0.000007022 12 1 -0.000000590 0.000000906 0.000043926 13 6 0.000275855 -0.000001289 -0.000003295 14 1 0.000047360 -0.000001284 -0.000045256 15 1 -0.000000985 -0.000000998 0.000044553 16 1 0.000047742 0.000000548 -0.000045856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278124 RMS 0.000073888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005133703 Magnitude of analytic gradient = 0.0005119100 Magnitude of difference = 0.0000064978 Angle between gradients (degrees)= 0.7077 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000687 at pt 128 Maximum DWI gradient std dev = 0.848266066 at pt 105 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 10.97444 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535686 -0.722102 -0.219675 2 6 0 -0.857013 -1.498928 0.628424 3 6 0 -1.521666 0.746154 -0.221111 4 1 0 -2.141377 1.202043 -0.999624 5 6 0 -0.834368 1.511595 0.630381 6 1 0 -0.852494 2.591166 0.599568 7 1 0 -2.169301 -1.167540 -0.993046 8 1 0 -0.895784 -2.578013 0.599760 9 1 0 -0.214642 -1.116633 1.409965 10 1 0 -0.205015 1.118704 1.417207 11 6 0 2.261273 -0.681177 -0.423641 12 1 0 1.460342 -1.268352 -0.856789 13 6 0 2.271188 0.646158 -0.422897 14 1 0 3.066239 1.238332 0.009698 15 1 0 1.479072 1.245730 -0.855298 16 1 0 3.047385 -1.285664 0.008282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335413 0.000000 3 C 1.468324 2.490756 0.000000 4 H 2.162757 3.405199 1.094513 0.000000 5 C 2.490752 3.010609 1.335409 2.112110 0.000000 6 H 3.480755 4.090198 2.127293 2.479576 1.080162 7 H 1.094525 2.112128 2.162762 2.369757 3.405191 8 H 2.127287 1.080161 3.480753 4.289330 4.090184 9 H 2.134605 1.081479 2.799767 3.859364 2.810586 10 H 2.799756 2.810565 2.134584 3.097986 1.081455 11 C 3.802653 3.391056 4.048323 4.823028 3.937284 12 H 3.111348 2.762093 3.654408 4.369856 3.899420 13 C 4.050398 3.936027 3.799534 4.484680 3.391586 14 H 5.007357 4.823621 4.619998 5.304650 3.959123 15 H 3.655837 3.897675 3.107442 3.623588 2.762233 16 H 4.623214 3.959089 5.005711 5.841902 4.824902 6 7 8 9 10 6 H 0.000000 7 H 4.289320 0.000000 8 H 5.169360 2.479578 0.000000 9 H 3.848554 3.098023 1.804444 0.000000 10 H 1.804413 3.859359 3.848519 2.235370 0.000000 11 C 4.631493 4.493412 3.822609 3.111573 3.565231 12 H 4.729277 3.633598 3.063996 2.822545 3.693577 13 C 3.819146 4.830374 4.633661 3.556145 3.121036 14 H 4.187430 5.848469 5.532656 4.274434 3.563214 15 H 3.059907 4.376468 4.730554 3.685219 2.831354 16 H 5.530686 5.313231 4.191491 3.554449 4.283009 11 12 13 14 15 11 C 0.000000 12 H 1.083458 0.000000 13 C 1.327372 2.123931 0.000000 14 H 2.126092 3.100511 1.081626 0.000000 15 H 2.123944 2.514153 1.083469 1.807587 0.000000 16 H 1.081636 1.807582 2.126108 2.524067 3.100538 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): 4.1183000 1.9904101 1.4979107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1301554153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000401 -0.000003 -0.000055 Rot= 1.000000 0.000001 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714175946095E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160084 -0.000009573 0.000043578 2 6 -0.000102753 0.000013198 -0.000031661 3 6 -0.000152043 0.000006897 0.000031552 4 1 -0.000013505 -0.000000585 0.000008844 5 6 -0.000107279 -0.000006453 -0.000025705 6 1 -0.000008195 -0.000000477 -0.000002402 7 1 -0.000013130 0.000002691 0.000016309 8 1 -0.000008571 0.000000995 -0.000001137 9 1 -0.000009206 -0.000001731 -0.000014326 10 1 -0.000008510 0.000000577 -0.000007368 11 6 0.000253682 -0.000199609 -0.000006356 12 1 0.000253961 0.000125930 0.000176743 13 6 0.000250167 0.000194965 -0.000003452 14 1 -0.000214371 -0.000131165 -0.000180805 15 1 0.000255068 -0.000134291 0.000179626 16 1 -0.000215233 0.000138632 -0.000183439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255068 RMS 0.000121092 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580011980 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535311 -0.722105 -0.219850 2 6 0 -0.856948 -1.498933 0.628473 3 6 0 -1.521313 0.746151 -0.221271 4 1 0 -2.140775 1.202038 -0.999974 5 6 0 -0.834288 1.511599 0.630421 6 1 0 -0.852404 2.591170 0.599589 7 1 0 -2.168612 -1.167544 -0.993452 8 1 0 -0.895676 -2.578019 0.599767 9 1 0 -0.214923 -1.116641 1.410276 10 1 0 -0.205214 1.118715 1.417465 11 6 0 2.260860 -0.681174 -0.423526 12 1 0 1.459341 -1.268353 -0.854155 13 6 0 2.270777 0.646161 -0.422783 14 1 0 3.066436 1.238331 0.007244 15 1 0 1.478073 1.245726 -0.852662 16 1 0 3.047581 -1.285647 0.005827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 1.468324 2.490753 0.000000 4 H 2.162755 3.405187 1.094506 0.000000 5 C 2.490748 3.010617 1.335400 2.112090 0.000000 6 H 3.480752 4.090207 2.127286 2.479554 1.080163 7 H 1.094507 2.112089 2.162751 2.369755 3.405171 8 H 2.127280 1.080162 3.480752 4.289321 4.090193 9 H 2.134571 1.081462 2.799749 3.859337 2.810592 10 H 2.799746 2.810578 2.134568 3.097959 1.081448 11 C 3.801851 3.390599 4.047592 4.822154 3.936877 12 H 3.109448 2.759809 3.652816 4.368630 3.897798 13 C 4.049646 3.935636 3.798756 4.483742 3.391113 14 H 5.007090 4.824052 4.619730 5.303853 3.959631 15 H 3.654215 3.896054 3.105567 3.622108 2.759934 16 H 4.622921 3.959611 5.005454 5.841168 4.825309 6 7 8 9 10 6 H 0.000000 7 H 4.289302 0.000000 8 H 5.169370 2.479546 0.000000 9 H 3.848565 3.097967 1.804432 0.000000 10 H 1.804411 3.859331 3.848534 2.235389 0.000000 11 C 4.631135 4.492393 3.822155 3.111585 3.565161 12 H 4.727944 3.632025 3.061897 2.820252 3.691760 13 C 3.818712 4.829427 4.633289 3.556160 3.120953 14 H 4.187882 5.847679 5.532987 4.275711 3.564649 15 H 3.057838 4.375158 4.729192 3.683463 2.828968 16 H 5.531016 5.312360 4.191928 3.555976 4.284198 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 C 1.327372 2.123647 0.000000 14 H 2.125798 3.099714 1.081047 0.000000 15 H 2.123643 2.514150 1.082891 1.806209 0.000000 16 H 1.081046 1.806204 2.125797 2.524049 3.099711 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): 4.1184303 1.9911073 1.4982852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1401213796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714167667553E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167486 0.000001177 0.000034705 2 6 -0.000100507 0.000001286 -0.000019280 3 6 -0.000157415 0.000001321 0.000025555 4 1 -0.000016365 0.000000098 0.000004664 5 6 -0.000106663 0.000001196 -0.000015686 6 1 -0.000008464 0.000000115 -0.000001819 7 1 -0.000019669 0.000000126 0.000007552 8 1 -0.000009200 0.000000095 -0.000000977 9 1 -0.000003104 -0.000000018 -0.000006015 10 1 -0.000006128 0.000000226 -0.000003562 11 6 0.000256132 -0.000003468 -0.000013007 12 1 0.000002729 0.000000731 0.000037641 13 6 0.000253009 -0.000001338 -0.000007911 14 1 0.000040210 -0.000001130 -0.000039768 15 1 0.000002195 -0.000000947 0.000038495 16 1 0.000040727 0.000000531 -0.000040588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256132 RMS 0.000067247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004669281 Magnitude of analytic gradient = 0.0004658996 Magnitude of difference = 0.0000055909 Angle between gradients (degrees)= 0.6751 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000533 at pt 128 Maximum DWI gradient std dev = 0.860208773 at pt 121 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.23561 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547368 -0.722016 -0.217249 2 6 0 -0.864240 -1.498827 0.627261 3 6 0 -1.532443 0.746243 -0.219502 4 1 0 -2.154122 1.202118 -0.996465 5 6 0 -0.842155 1.511689 0.629543 6 1 0 -0.859702 2.591270 0.598167 7 1 0 -2.185605 -1.167454 -0.986825 8 1 0 -0.903774 -2.577918 0.599249 9 1 0 -0.217458 -1.116612 1.405202 10 1 0 -0.211095 1.118903 1.415051 11 6 0 2.279353 -0.681354 -0.424741 12 1 0 1.462613 -1.268418 -0.827445 13 6 0 2.288987 0.645976 -0.423546 14 1 0 3.099989 1.238075 -0.021636 15 1 0 1.480790 1.245575 -0.825065 16 1 0 3.081671 -1.285910 -0.023907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335401 0.000000 3 C 1.468336 2.490751 0.000000 4 H 2.162780 3.405200 1.094522 0.000000 5 C 2.490747 3.010598 1.335397 2.112107 0.000000 6 H 3.480754 4.090203 2.127272 2.479540 1.080179 7 H 1.094537 2.112129 2.162785 2.369800 3.405190 8 H 2.127265 1.080178 3.480750 4.289329 4.090183 9 H 2.134646 1.081484 2.799836 3.859428 2.810669 10 H 2.799823 2.810644 2.134619 3.098014 1.081452 11 C 3.832559 3.414257 4.075530 4.850777 3.957874 12 H 3.119437 2.753816 3.660439 4.383251 3.894068 13 C 4.078183 3.955656 3.828187 4.514283 3.415041 14 H 5.047589 4.860742 4.662669 5.343901 4.004922 15 H 3.662048 3.891035 3.113778 3.639210 2.753683 16 H 4.667265 4.004943 5.045587 5.877898 4.863123 6 7 8 9 10 6 H 0.000000 7 H 4.289315 0.000000 8 H 5.169376 2.479543 0.000000 9 H 3.848659 3.098062 1.804440 0.000000 10 H 1.804399 3.859421 3.848613 2.235546 0.000000 11 C 4.648664 4.526377 3.844191 3.126053 3.581632 12 H 4.724691 3.653094 3.057782 2.798285 3.678231 13 C 3.839571 4.860842 4.651163 3.568376 3.139189 14 H 4.230183 5.886907 5.565735 4.311134 3.611308 15 H 3.051948 4.392189 4.725876 3.665797 2.810095 16 H 5.563625 5.355880 4.235726 3.599343 4.323891 11 12 13 14 15 11 C 0.000000 12 H 1.083457 0.000000 13 C 1.327365 2.123895 0.000000 14 H 2.126062 3.100456 1.081590 0.000000 15 H 2.123915 2.514059 1.083475 1.807584 0.000000 16 H 1.081605 1.807575 2.126086 2.524052 3.100498 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): 4.1259775 1.9632785 1.4815020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9558167567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000393 -0.000003 -0.000052 Rot= 1.000000 0.000002 -0.000198 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713766320018E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.04D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141643 -0.000007533 0.000037821 2 6 -0.000095380 0.000010818 -0.000021673 3 6 -0.000130103 0.000003191 0.000021184 4 1 -0.000011380 -0.000000054 0.000004396 5 6 -0.000101942 -0.000002584 -0.000013402 6 1 -0.000007593 -0.000000372 -0.000001916 7 1 -0.000011388 0.000002624 0.000014278 8 1 -0.000008177 0.000000965 -0.000000205 9 1 -0.000008652 -0.000001640 -0.000012164 10 1 -0.000008269 0.000000196 -0.000003037 11 6 0.000230059 -0.000184985 -0.000011025 12 1 0.000241240 0.000115430 0.000152124 13 6 0.000223056 0.000180342 -0.000006846 14 1 -0.000205697 -0.000120062 -0.000155995 15 1 0.000244222 -0.000125827 0.000156135 16 1 -0.000208353 0.000129489 -0.000159673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244222 RMS 0.000110958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575074711 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547014 -0.722018 -0.217419 2 6 0 -0.864176 -1.498833 0.627305 3 6 0 -1.532121 0.746240 -0.219650 4 1 0 -2.153595 1.202112 -0.996776 5 6 0 -0.842069 1.511693 0.629574 6 1 0 -0.859617 2.591274 0.598185 7 1 0 -2.184947 -1.167457 -0.987225 8 1 0 -0.903660 -2.577925 0.599246 9 1 0 -0.217728 -1.116622 1.405505 10 1 0 -0.211241 1.118916 1.415269 11 6 0 2.278962 -0.681350 -0.424627 12 1 0 1.461704 -1.268425 -0.824850 13 6 0 2.288598 0.645980 -0.423433 14 1 0 3.100136 1.238081 -0.024050 15 1 0 1.479884 1.245567 -0.822467 16 1 0 3.081814 -1.285888 -0.026322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335390 0.000000 3 C 1.468336 2.490750 0.000000 4 H 2.162780 3.405194 1.094520 0.000000 5 C 2.490745 3.010608 1.335392 2.112098 0.000000 6 H 3.480752 4.090213 2.127267 2.479526 1.080180 7 H 1.094521 2.112097 2.162774 2.369796 3.405174 8 H 2.127259 1.080178 3.480750 4.289324 4.090194 9 H 2.134618 1.081469 2.799824 3.859412 2.810678 10 H 2.799821 2.810662 2.134613 3.098003 1.081450 11 C 3.831798 3.413818 4.074848 4.849984 3.957475 12 H 3.117678 2.751647 3.658980 4.382180 3.892528 13 C 4.077471 3.955282 3.827463 4.513434 3.414580 14 H 5.047314 4.861145 4.662400 5.343143 4.005379 15 H 3.660544 3.889497 3.112056 3.637918 2.751493 16 H 4.666960 4.005423 5.045327 5.877196 4.863488 6 7 8 9 10 6 H 0.000000 7 H 4.289299 0.000000 8 H 5.169387 2.479517 0.000000 9 H 3.848673 3.098014 1.804429 0.000000 10 H 1.804400 3.859404 3.848632 2.235568 0.000000 11 C 4.648321 4.525406 3.843747 3.126069 3.581520 12 H 4.723435 3.651660 3.055779 2.796072 3.676449 13 C 3.839157 4.859940 4.650800 3.568396 3.139058 14 H 4.230597 5.886121 5.566038 4.312363 3.612624 15 H 3.049991 4.390993 4.724578 3.664108 2.807741 16 H 5.563926 5.355010 4.236119 3.600800 4.324983 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 C 1.327365 2.123637 0.000000 14 H 2.125795 3.099727 1.081057 0.000000 15 H 2.123632 2.514059 1.082936 1.806306 0.000000 16 H 1.081057 1.806297 2.125794 2.524036 3.099724 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): 4.1260995 1.9639254 1.4818509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9651182627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713759109104E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147273 0.000001076 0.000031025 2 6 -0.000094593 0.000001450 -0.000011648 3 6 -0.000133056 0.000001117 0.000018119 4 1 -0.000012450 0.000000053 0.000002527 5 6 -0.000103407 0.000001370 -0.000006494 6 1 -0.000007868 0.000000123 -0.000001333 7 1 -0.000017124 0.000000101 0.000006602 8 1 -0.000008896 0.000000116 -0.000000152 9 1 -0.000003414 0.000000026 -0.000004770 10 1 -0.000007703 0.000000258 -0.000001298 11 6 0.000231518 -0.000003471 -0.000017297 12 1 0.000004794 0.000000597 0.000032439 13 6 0.000227017 -0.000001392 -0.000010130 14 1 0.000033841 -0.000001019 -0.000035038 15 1 0.000004035 -0.000000971 0.000033641 16 1 0.000034580 0.000000566 -0.000036194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231518 RMS 0.000060191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004178048 Magnitude of analytic gradient = 0.0004170173 Magnitude of difference = 0.0000051337 Angle between gradients (degrees)= 0.6963 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.867108423 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 11.49683 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241106 -0.690048 -0.283241 2 6 0 -0.347834 -1.403239 0.509327 3 6 0 -1.229365 0.709413 -0.283033 4 1 0 -1.814555 1.240292 -1.033136 5 6 0 -0.323744 1.407240 0.509684 6 1 0 -0.213513 2.478577 0.402516 7 1 0 -1.835173 -1.210713 -1.033585 8 1 0 -0.254126 -2.475925 0.400985 9 1 0 -0.059475 -1.044429 1.493251 10 1 0 -0.042704 1.043381 1.494000 11 6 0 1.461747 -0.709031 -0.243475 12 1 0 1.319647 -1.250265 -1.171578 13 6 0 1.471980 0.687276 -0.243079 14 1 0 2.030502 1.228926 0.510836 15 1 0 1.339302 1.230648 -1.171486 16 1 0 2.010542 -1.259682 0.510837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390949 0.000000 3 C 1.399511 2.422443 0.000000 4 H 2.148813 3.393923 1.089465 0.000000 5 C 2.422581 2.810583 1.391227 2.151902 0.000000 6 H 3.400939 3.885607 2.152178 2.481487 1.082311 7 H 1.089507 2.151702 2.148771 2.451092 3.394080 8 H 2.152128 1.082208 3.400788 4.278074 3.885311 9 H 2.162813 1.086279 2.756771 3.831825 2.654793 10 H 2.756724 2.654927 2.162763 3.092676 1.086395 11 C 2.703212 2.079235 3.042307 3.893273 2.869466 12 H 2.767750 2.372621 3.335763 4.005654 3.548198 13 C 3.042938 2.871949 2.701731 3.425103 2.075964 14 H 3.875104 3.547502 3.395121 4.143481 2.360989 15 H 3.337147 3.550903 2.767504 3.156904 2.371337 16 H 3.395329 2.362741 3.873572 4.823390 3.544202 6 7 8 9 10 6 H 0.000000 7 H 4.278203 0.000000 8 H 4.954669 2.481625 0.000000 9 H 3.691206 3.092839 1.811109 0.000000 10 H 1.811160 3.831785 3.691192 2.087878 0.000000 11 C 3.658503 3.427191 2.545872 2.332986 2.890180 12 H 4.328119 3.158084 2.540071 3.007600 3.771223 13 C 2.542919 3.894166 3.660616 2.891193 2.332064 14 H 2.570791 4.824988 4.354022 3.240568 2.302004 15 H 2.538906 4.007062 4.330169 3.772714 3.008293 16 H 4.351176 4.144534 2.572943 2.301399 3.238291 11 12 13 14 15 11 C 0.000000 12 H 1.083744 0.000000 13 C 1.396345 2.153923 0.000000 14 H 2.155955 3.079321 1.083382 0.000000 15 H 2.153729 2.480990 1.083880 1.818781 0.000000 16 H 1.083227 1.818776 2.156174 2.488688 3.079370 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): 4.4151032 3.9045407 2.4737714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1650366795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.002130 0.000022 0.000323 Rot= 0.999953 0.000060 0.009676 -0.000010 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553748381 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.87D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.39D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.27D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.02D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002104607 0.005792112 -0.002632248 2 6 0.015868499 0.003519218 -0.003200262 3 6 -0.002154400 -0.005711268 -0.002584541 4 1 -0.000441264 0.000185143 0.000570359 5 6 0.015712711 -0.003787792 -0.003225927 6 1 0.000242886 -0.000208313 -0.000171774 7 1 -0.000440850 -0.000176540 0.000566788 8 1 0.000235165 0.000187421 -0.000166286 9 1 -0.001149852 -0.000413850 0.000474972 10 1 -0.001131785 0.000439331 0.000458397 11 6 -0.014081384 -0.008023282 0.005664987 12 1 0.000864893 0.000312768 -0.000227263 13 6 -0.013885679 0.008232859 0.005658497 14 1 0.000797101 -0.000336023 -0.000493478 15 1 0.000848620 -0.000330932 -0.000209516 16 1 0.000819947 0.000319147 -0.000482704 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868499 RMS 0.005063783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018948 at pt 46 Maximum DWI gradient std dev = 0.031183202 at pt 30 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 0.26136 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243332 -0.683815 -0.286053 2 6 0 -0.330480 -1.399369 0.505522 3 6 0 -1.231687 0.703242 -0.285825 4 1 0 -1.820950 1.243133 -1.025754 5 6 0 -0.306530 1.403105 0.505879 6 1 0 -0.210793 2.476336 0.400373 7 1 0 -1.841578 -1.213430 -1.026246 8 1 0 -0.251415 -2.473761 0.398892 9 1 0 -0.074261 -1.049384 1.501838 10 1 0 -0.057300 1.048614 1.502491 11 6 0 1.446217 -0.717590 -0.237191 12 1 0 1.331117 -1.247047 -1.176043 13 6 0 1.456648 0.696045 -0.236803 14 1 0 2.042438 1.225470 0.505372 15 1 0 1.350621 1.227236 -1.175879 16 1 0 2.022600 -1.256418 0.505398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404247 0.000000 3 C 1.387105 2.420616 0.000000 4 H 2.143345 3.398401 1.089132 0.000000 5 C 2.420741 2.802577 1.404464 2.159851 0.000000 6 H 3.394683 3.878979 2.157999 2.479362 1.082647 7 H 1.089164 2.159701 2.143320 2.456650 3.398534 8 H 2.157997 1.082561 3.394571 4.278826 3.878733 9 H 2.167239 1.086639 2.758093 3.833443 2.657177 10 H 2.758055 2.657291 2.167150 3.088741 1.086745 11 C 2.690204 2.042816 3.031880 3.891098 2.849846 12 H 2.781564 2.368917 3.341269 4.019839 3.540347 13 C 3.032545 2.852303 2.688792 3.415318 2.039684 14 H 3.881752 3.538434 3.408608 4.155770 2.355675 15 H 3.342529 3.542918 2.781202 3.175162 2.367571 16 H 3.408897 2.357418 3.880295 4.833742 3.535239 6 7 8 9 10 6 H 0.000000 7 H 4.278911 0.000000 8 H 4.950264 2.479530 0.000000 9 H 3.696292 3.088937 1.810172 0.000000 10 H 1.810142 3.833406 3.696313 2.098067 0.000000 11 C 3.654222 3.417318 2.524023 2.333702 2.899402 12 H 4.327374 3.176407 2.547480 3.030711 3.791082 13 C 2.521070 3.891993 3.656399 2.900531 2.332699 14 H 2.579291 4.835252 4.354010 3.263176 2.331184 15 H 2.546142 4.021117 4.329411 3.792554 3.031140 16 H 4.351153 4.156881 2.581552 2.330790 3.260882 11 12 13 14 15 11 C 0.000000 12 H 1.083982 0.000000 13 C 1.413673 2.161836 0.000000 14 H 2.163876 3.073512 1.083635 0.000000 15 H 2.161625 2.474361 1.084099 1.818026 0.000000 16 H 1.083509 1.818099 2.164088 2.481967 3.073563 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): 4.4261318 3.9382930 2.4888057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2414191420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000204 -0.000001 0.000165 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298721841 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.39D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.18D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003939812 0.010497067 -0.005168229 2 6 0.032963276 0.007588837 -0.007421837 3 6 -0.004117403 -0.010414532 -0.005164093 4 1 -0.001040980 0.000461144 0.001256369 5 6 0.032821798 -0.008093572 -0.007440823 6 1 0.000473780 -0.000407445 -0.000357323 7 1 -0.001045655 -0.000442825 0.001253287 8 1 0.000488427 0.000402832 -0.000358997 9 1 -0.002356884 -0.000851231 0.001119196 10 1 -0.002335918 0.000891492 0.001113194 11 6 -0.029608559 -0.016043811 0.012078410 12 1 0.001765563 0.000622029 -0.000542095 13 6 -0.029346797 0.016470686 0.012097732 14 1 0.001759588 -0.000662537 -0.000964530 15 1 0.001750155 -0.000650721 -0.000538640 16 1 0.001769420 0.000632586 -0.000961620 ------------------------------------------------------------------- Cartesian Forces: Max 0.032963276 RMS 0.010506973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013467 at pt 17 Maximum DWI gradient std dev = 0.010504842 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 0.52269 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245386 -0.678433 -0.288782 2 6 0 -0.313064 -1.395411 0.501494 3 6 0 -1.233833 0.697902 -0.288553 4 1 0 -1.827877 1.246256 -1.017712 5 6 0 -0.289185 1.398881 0.501842 6 1 0 -0.207854 2.473990 0.398157 7 1 0 -1.848542 -1.216433 -1.018220 8 1 0 -0.248377 -2.471441 0.396657 9 1 0 -0.088798 -1.054587 1.509383 10 1 0 -0.071713 1.054064 1.509991 11 6 0 1.430545 -0.726000 -0.230760 12 1 0 1.342029 -1.243289 -1.179855 13 6 0 1.441110 0.704681 -0.230361 14 1 0 2.053837 1.221486 0.499693 15 1 0 1.361444 1.223297 -1.179666 16 1 0 2.034057 -1.252633 0.499742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416976 0.000000 3 C 1.376383 2.419494 0.000000 4 H 2.138939 3.403094 1.088693 0.000000 5 C 2.419636 2.794394 1.417200 2.167928 0.000000 6 H 3.389119 3.872211 2.163029 2.477194 1.083155 7 H 1.088725 2.167778 2.138915 2.462775 3.403241 8 H 2.163038 1.083058 3.389007 4.279782 3.871966 9 H 2.170849 1.087334 2.759510 3.834642 2.659849 10 H 2.759463 2.659933 2.170745 3.083883 1.087455 11 C 2.676982 2.006110 3.021546 3.889267 2.830070 12 H 2.794242 2.364193 3.346297 4.033910 3.531293 13 C 3.022198 2.832512 2.675584 3.405804 2.002987 14 H 3.887963 3.528509 3.421147 4.167834 2.349729 15 H 3.347508 3.533823 2.793847 3.193513 2.362811 16 H 3.421436 2.351460 3.886527 4.843722 3.525335 6 7 8 9 10 6 H 0.000000 7 H 4.279860 0.000000 8 H 4.945597 2.477388 0.000000 9 H 3.701331 3.084100 1.808618 0.000000 10 H 1.808563 3.834596 3.701339 2.108720 0.000000 11 C 3.649634 3.407789 2.501798 2.333338 2.907855 12 H 4.325555 3.194776 2.554044 3.052028 3.809432 13 C 2.498915 3.890143 3.651749 2.909012 2.332280 14 H 2.587339 4.845211 4.352990 3.284945 2.359385 15 H 2.552735 4.035140 4.327517 3.810897 3.052349 16 H 4.350196 4.168944 2.589522 2.359048 3.282640 11 12 13 14 15 11 C 0.000000 12 H 1.084530 0.000000 13 C 1.430721 2.169318 0.000000 14 H 2.171350 3.066377 1.084205 0.000000 15 H 2.169091 2.466662 1.084660 1.816497 0.000000 16 H 1.084067 1.816600 2.171569 2.474198 3.066439 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): 4.4373771 3.9731501 2.5036984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3278295272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000156 -0.000001 0.000165 Rot= 1.000000 -0.000001 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100377565314 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.11D-04 Max=9.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.66D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004867575 0.012462562 -0.006882556 2 6 0.046359885 0.011058772 -0.011340743 3 6 -0.005076975 -0.012363259 -0.006883995 4 1 -0.001583013 0.000727895 0.001899567 5 6 0.046168863 -0.011760554 -0.011366404 6 1 0.000712333 -0.000573828 -0.000528222 7 1 -0.001592384 -0.000700745 0.001896752 8 1 0.000737162 0.000566936 -0.000533582 9 1 -0.003180826 -0.001209142 0.001422336 10 1 -0.003152511 0.001262881 0.001412333 11 6 -0.042122750 -0.021634867 0.017440329 12 1 0.002324824 0.000944565 -0.000666973 13 6 -0.041780662 0.022244112 0.017471272 14 1 0.002367676 -0.000999638 -0.001342134 15 1 0.002303305 -0.000983215 -0.000661100 16 1 0.002382647 0.000957526 -0.001336880 ------------------------------------------------------------------- Cartesian Forces: Max 0.046359885 RMS 0.014731445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021101 at pt 28 Maximum DWI gradient std dev = 0.006505929 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 0.78404 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247094 -0.674064 -0.291308 2 6 0 -0.295551 -1.391173 0.497015 3 6 0 -1.235613 0.693569 -0.291080 4 1 0 -1.835249 1.249715 -1.008918 5 6 0 -0.271749 1.394380 0.497353 6 1 0 -0.204420 2.471418 0.395671 7 1 0 -1.855961 -1.219767 -1.009437 8 1 0 -0.244828 -2.468902 0.394145 9 1 0 -0.102605 -1.059899 1.515667 10 1 0 -0.085394 1.059608 1.516230 11 6 0 1.414522 -0.733958 -0.224079 12 1 0 1.351992 -1.238997 -1.182814 13 6 0 1.425215 0.712869 -0.223670 14 1 0 2.064263 1.216975 0.493944 15 1 0 1.371308 1.218840 -1.182598 16 1 0 2.044552 -1.248308 0.494015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428682 0.000000 3 C 1.367681 2.418876 0.000000 4 H 2.135841 3.407755 1.088188 0.000000 5 C 2.419038 2.785655 1.428915 2.175848 0.000000 6 H 3.384253 3.864996 2.166965 2.474881 1.083921 7 H 1.088218 2.175697 2.135818 2.469568 3.407918 8 H 2.166985 1.083815 3.384141 4.280904 3.864754 9 H 2.173450 1.088404 2.760922 3.835349 2.662529 10 H 2.760862 2.662573 2.173329 3.078068 1.088535 11 C 2.663138 1.968822 3.010903 3.887408 2.809590 12 H 2.805205 2.357833 3.350477 4.047522 3.520536 13 C 3.011544 2.812013 2.661752 3.396387 1.965711 14 H 3.893294 3.517268 3.432113 4.179218 2.342741 15 H 3.351643 3.523022 2.804773 3.211406 2.356414 16 H 3.432407 2.344462 3.891881 4.853018 3.514122 6 7 8 9 10 6 H 0.000000 7 H 4.280977 0.000000 8 H 4.940486 2.475102 0.000000 9 H 3.706071 3.078306 1.806469 0.000000 10 H 1.806385 3.835290 3.706059 2.119577 0.000000 11 C 3.644105 3.398361 2.479047 2.331230 2.914670 12 H 4.322177 3.212692 2.559159 3.070786 3.825506 13 C 2.476245 3.888268 3.646149 2.915860 2.330111 14 H 2.594265 4.854485 4.350580 3.305055 2.385552 15 H 2.557891 4.048710 4.324055 3.826971 3.070994 16 H 4.347863 4.180333 2.596359 2.385279 3.302736 11 12 13 14 15 11 C 0.000000 12 H 1.085425 0.000000 13 C 1.446866 2.176029 0.000000 14 H 2.178040 3.057883 1.085115 0.000000 15 H 2.175785 2.457913 1.085566 1.814107 0.000000 16 H 1.084967 1.814244 2.178271 2.465361 3.057957 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): 4.4500470 4.0104313 2.5190573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4354826350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000110 -0.000001 0.000166 Rot= 1.000000 -0.000001 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916011143771E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.71D-05 Max=7.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.17D-08 Max=6.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.18D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=8.17D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004700875 0.011896000 -0.007526859 2 6 0.054932845 0.013820140 -0.014759059 3 6 -0.004896499 -0.011796249 -0.007529949 4 1 -0.001971153 0.000943336 0.002429866 5 6 0.054676521 -0.014639076 -0.014784871 6 1 0.000981329 -0.000723731 -0.000696534 7 1 -0.001984659 -0.000909931 0.002427557 8 1 0.001013180 0.000713911 -0.000703938 9 1 -0.003516397 -0.001429279 0.001372558 10 1 -0.003481543 0.001487717 0.001360567 11 6 -0.050705118 -0.024108170 0.021328059 12 1 0.002462388 0.001231813 -0.000579532 13 6 -0.050308485 0.024832171 0.021358877 14 1 0.002521808 -0.001294089 -0.001564955 15 1 0.002434450 -0.001272806 -0.000572533 16 1 0.002542208 0.001248242 -0.001559256 ------------------------------------------------------------------- Cartesian Forces: Max 0.054932845 RMS 0.017437019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018840 at pt 45 Maximum DWI gradient std dev = 0.004532698 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 1.04538 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248423 -0.670628 -0.293611 2 6 0 -0.277991 -1.386648 0.492060 3 6 0 -1.236998 0.690161 -0.293385 4 1 0 -1.842936 1.253476 -0.999381 5 6 0 -0.254277 1.389596 0.492392 6 1 0 -0.200350 2.468601 0.392847 7 1 0 -1.863703 -1.223398 -0.999907 8 1 0 -0.240633 -2.466126 0.391292 9 1 0 -0.115376 -1.065208 1.520572 10 1 0 -0.098032 1.065127 1.521088 11 6 0 1.398167 -0.741387 -0.217150 12 1 0 1.360728 -1.234220 -1.184822 13 6 0 1.408987 0.720530 -0.216733 14 1 0 2.073406 1.211988 0.488271 15 1 0 1.379935 1.213916 -1.184580 16 1 0 2.053774 -1.243489 0.488362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439341 0.000000 3 C 1.360838 2.418627 0.000000 4 H 2.133948 3.412288 1.087619 0.000000 5 C 2.418812 2.776345 1.439581 2.183518 0.000000 6 H 3.380006 3.857307 2.169885 2.472431 1.084929 7 H 1.087648 2.183369 2.133927 2.476962 3.412469 8 H 2.169918 1.084814 3.379893 4.282147 3.857071 9 H 2.175029 1.089773 2.762209 3.835482 2.665053 10 H 2.762133 2.665049 2.174892 3.071307 1.089912 11 C 2.648640 1.931022 2.999873 3.885372 2.788388 12 H 2.814172 2.349589 3.353519 4.060355 3.507947 13 C 3.000510 2.790785 2.647269 3.386971 1.927940 14 H 3.897452 3.504568 3.441230 4.189578 2.334453 15 H 3.354639 3.510381 2.813697 3.228430 2.348137 16 H 3.441535 2.336159 3.896064 4.861334 3.501464 6 7 8 9 10 6 H 0.000000 7 H 4.282215 0.000000 8 H 4.934891 2.472683 0.000000 9 H 3.710362 3.071561 1.803756 0.000000 10 H 1.803645 3.835409 3.710326 2.130406 0.000000 11 C 3.637496 3.388929 2.455726 2.327090 2.919516 12 H 4.317046 3.229747 2.562437 3.086520 3.838870 13 C 2.453020 3.886222 3.639466 2.920748 2.325913 14 H 2.599644 4.862778 4.346574 3.322955 2.409029 15 H 2.561213 4.061502 4.318833 3.840339 3.086610 16 H 4.343940 4.190702 2.601647 2.408828 3.320618 11 12 13 14 15 11 C 0.000000 12 H 1.086589 0.000000 13 C 1.461957 2.181874 0.000000 14 H 2.183860 3.048128 1.086285 0.000000 15 H 2.181619 2.448211 1.086739 1.810893 0.000000 16 H 1.086129 1.811062 2.184097 2.455556 3.048218 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): 4.4645068 4.0504461 2.5350396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5681116249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 -0.000001 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817210798636E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.89D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.91D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.63D-09 Max=5.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003831152 0.010072586 -0.007430359 2 6 0.059680437 0.015887378 -0.017605380 3 6 -0.003993489 -0.009984511 -0.007434442 4 1 -0.002213542 0.001103214 0.002846379 5 6 0.059353660 -0.016758580 -0.017623048 6 1 0.001260226 -0.000849881 -0.000858406 7 1 -0.002230270 -0.001066004 0.002844830 8 1 0.001297065 0.000836827 -0.000866953 9 1 -0.003479833 -0.001528914 0.001109313 10 1 -0.003440761 0.001585848 0.001096733 11 6 -0.056052136 -0.024327139 0.023955374 12 1 0.002291057 0.001458351 -0.000368152 13 6 -0.055620890 0.025111573 0.023976946 14 1 0.002348285 -0.001520761 -0.001643592 15 1 0.002258154 -0.001496737 -0.000360954 16 1 0.002373190 0.001476750 -0.001638292 ------------------------------------------------------------------- Cartesian Forces: Max 0.059680437 RMS 0.018978700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014014 at pt 45 Maximum DWI gradient std dev = 0.003305619 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.30671 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249369 -0.667986 -0.295692 2 6 0 -0.260435 -1.381864 0.486638 3 6 0 -1.237986 0.687543 -0.295466 4 1 0 -1.850832 1.257497 -0.989104 5 6 0 -0.236825 1.384558 0.486966 6 1 0 -0.195564 2.465546 0.389639 7 1 0 -1.871661 -1.227287 -0.989633 8 1 0 -0.235714 -2.463120 0.388052 9 1 0 -0.126891 -1.070425 1.524071 10 1 0 -0.109410 1.070532 1.524543 11 6 0 1.381528 -0.748259 -0.209988 12 1 0 1.368049 -1.229019 -1.185866 13 6 0 1.392475 0.727632 -0.209566 14 1 0 2.081072 1.206601 0.482819 15 1 0 1.387140 1.208591 -1.185598 16 1 0 2.061529 -1.238248 0.482927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449017 0.000000 3 C 1.355577 2.418623 0.000000 4 H 2.133088 3.416636 1.086996 0.000000 5 C 2.418829 2.766522 1.449260 2.190878 0.000000 6 H 3.376271 3.849179 2.171937 2.469864 1.086145 7 H 1.087024 2.190735 2.133069 2.484871 3.416836 8 H 2.171982 1.086023 3.376155 4.283475 3.848949 9 H 2.175649 1.091373 2.763277 3.835002 2.667323 10 H 2.763187 2.667265 2.175499 3.063645 1.091518 11 C 2.633515 1.892824 2.988425 3.883069 2.766535 12 H 2.821001 2.339356 3.355211 4.072183 3.493532 13 C 2.989064 2.768895 2.632169 3.377495 1.889795 14 H 3.900255 3.490389 3.448376 4.198692 2.324722 15 H 3.356286 3.495902 2.820481 3.244297 2.337883 16 H 3.448694 2.326404 3.898893 4.868489 3.487342 6 7 8 9 10 6 H 0.000000 7 H 4.283539 0.000000 8 H 4.928830 2.470147 0.000000 9 H 3.714128 3.063909 1.800550 0.000000 10 H 1.800415 3.834916 3.714063 2.141029 0.000000 11 C 3.629781 3.379431 2.431845 2.320792 2.922241 12 H 4.310094 3.245649 2.563646 3.098992 3.849303 13 C 2.429251 3.883915 3.631672 2.923522 2.319564 14 H 2.603208 4.869910 4.340891 3.338286 2.429386 15 H 2.562471 4.073289 4.311785 3.850780 3.098966 16 H 4.338348 4.199826 2.605118 2.429264 3.335927 11 12 13 14 15 11 C 0.000000 12 H 1.087956 0.000000 13 C 1.475931 2.186833 0.000000 14 H 2.188794 3.037294 1.087646 0.000000 15 H 2.186574 2.437684 1.088112 1.806976 0.000000 16 H 1.087485 1.807171 2.189033 2.444927 3.037400 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): 4.4809371 4.0932922 2.5517113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7274424529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 -0.000001 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712740325426E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.67D-05 Max=5.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.99D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.13D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002644615 0.007962208 -0.006934094 2 6 0.061668716 0.017265524 -0.019825944 3 6 -0.002771448 -0.007891581 -0.006939190 4 1 -0.002340445 0.001211422 0.003166233 5 6 0.061271416 -0.018142063 -0.019828203 6 1 0.001523201 -0.000943394 -0.001007310 7 1 -0.002359383 -0.001172398 0.003165642 8 1 0.001563447 0.000927374 -0.001016479 9 1 -0.003205719 -0.001541682 0.000751473 10 1 -0.003164899 0.001593357 0.000739631 11 6 -0.058913683 -0.023209835 0.025575171 12 1 0.001935852 0.001619730 -0.000110674 13 6 -0.058458410 0.024013215 0.025580628 14 1 0.001984069 -0.001675317 -0.001608615 15 1 0.001900008 -0.001652827 -0.000104150 16 1 0.002011892 0.001636267 -0.001604118 ------------------------------------------------------------------- Cartesian Forces: Max 0.061668716 RMS 0.019695302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010196 at pt 45 Maximum DWI gradient std dev = 0.002476910 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 1.56805 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249943 -0.665982 -0.297562 2 6 0 -0.242930 -1.376865 0.480773 3 6 0 -1.238592 0.685556 -0.297337 4 1 0 -1.858863 1.261736 -0.978073 5 6 0 -0.219442 1.379314 0.481104 6 1 0 -0.190033 2.462284 0.386012 7 1 0 -1.879760 -1.231392 -0.978603 8 1 0 -0.230044 -2.459916 0.384394 9 1 0 -0.137031 -1.075500 1.526218 10 1 0 -0.119414 1.075770 1.526651 11 6 0 1.364661 -0.754575 -0.202615 12 1 0 1.373868 -1.223457 -1.185992 13 6 0 1.375740 0.734175 -0.202194 14 1 0 2.087181 1.200890 0.477711 15 1 0 1.392837 1.202927 -1.185704 16 1 0 2.067733 -1.232661 0.477833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457818 0.000000 3 C 1.351586 2.418755 0.000000 4 H 2.133068 3.420773 1.086334 0.000000 5 C 2.418985 2.756278 1.458059 2.197891 0.000000 6 H 3.372942 3.840683 2.173294 2.467193 1.087535 7 H 1.086359 2.197760 2.133052 2.493216 3.420992 8 H 2.173351 1.087408 3.372821 4.284865 3.840462 9 H 2.175419 1.093156 2.764075 3.833909 2.669301 10 H 2.763973 2.669183 2.175261 3.055144 1.093303 11 C 2.617826 1.854349 2.976554 3.880458 2.744146 12 H 2.825680 2.327161 3.355441 4.082887 3.477393 13 C 2.977204 2.746457 2.616514 3.367932 1.851406 14 H 3.901622 3.474802 3.453554 4.206457 2.313516 15 H 3.356472 3.479685 2.825117 3.258853 2.325684 16 H 3.453887 2.315160 3.900286 4.874407 3.471828 6 7 8 9 10 6 H 0.000000 7 H 4.284927 0.000000 8 H 4.922363 2.467507 0.000000 9 H 3.717365 3.055410 1.796947 0.000000 10 H 1.796793 3.833812 3.717266 2.151343 0.000000 11 C 3.621014 3.369833 2.407457 2.312343 2.922842 12 H 4.301357 3.260240 2.562709 3.108181 3.856782 13 C 2.404993 3.881307 3.622823 2.924176 2.311077 14 H 2.604847 4.875804 4.333560 3.350886 2.446424 15 H 2.561592 4.083955 4.302949 3.858270 3.108045 16 H 4.331115 4.207601 2.606658 2.446383 3.348505 11 12 13 14 15 11 C 0.000000 12 H 1.089479 0.000000 13 C 1.488792 2.190932 0.000000 14 H 2.192880 3.025588 1.089148 0.000000 15 H 2.190679 2.426458 1.089639 1.802517 0.000000 16 H 1.088984 1.802733 2.193111 2.433629 3.025712 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): 4.4993753 4.1389258 2.5690722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9136444615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606398705212E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383123 0.006038014 -0.006251142 2 6 0.061587804 0.017965418 -0.021387771 3 6 -0.001480429 -0.005986392 -0.006257353 4 1 -0.002379181 0.001273471 0.003404427 5 6 0.061123051 -0.018812315 -0.021368483 6 1 0.001749155 -0.000998910 -0.001138566 7 1 -0.002399302 -0.001234210 0.003404942 8 1 0.001791500 0.000980585 -0.001148069 9 1 -0.002797251 -0.001497736 0.000375710 10 1 -0.002756939 0.001542235 0.000365729 11 6 -0.059784243 -0.021346052 0.026352000 12 1 0.001492517 0.001720265 0.000142167 13 6 -0.059309734 0.022135483 0.026336175 14 1 0.001530706 -0.001761968 -0.001490305 15 1 0.001455813 -0.001747099 0.000147290 16 1 0.001559656 0.001729212 -0.001486750 ------------------------------------------------------------------- Cartesian Forces: Max 0.061587804 RMS 0.019787671 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= -0.0038860488 Current lowest Hessian eigenvalue = 0.0003139282 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007941 at pt 45 Maximum DWI gradient std dev = 0.001968107 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 1.82939 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250165 -0.664468 -0.299241 2 6 0 -0.225518 -1.371707 0.474498 3 6 0 -1.238840 0.684055 -0.299018 4 1 0 -1.866993 1.266163 -0.966248 5 6 0 -0.202171 1.373921 0.474838 6 1 0 -0.183763 2.458863 0.381937 7 1 0 -1.887959 -1.235685 -0.966774 8 1 0 -0.223628 -2.456560 0.380286 9 1 0 -0.145762 -1.080424 1.527114 10 1 0 -0.128013 1.080832 1.527515 11 6 0 1.347622 -0.760357 -0.195053 12 1 0 1.378181 -1.217580 -1.185288 13 6 0 1.358839 0.740178 -0.194640 14 1 0 2.091741 1.194921 0.473045 15 1 0 1.397027 1.196969 -1.184985 16 1 0 2.072389 -1.226795 0.473178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465865 0.000000 3 C 1.348571 2.418947 0.000000 4 H 2.133708 3.424697 1.085643 0.000000 5 C 2.419199 2.745728 1.466101 2.204535 0.000000 6 H 3.369928 3.831916 2.174128 2.464427 1.089068 7 H 1.085666 2.204422 2.133695 2.501936 3.424934 8 H 2.174195 1.088937 3.369802 4.286311 3.831708 9 H 2.174465 1.095083 2.764591 3.832226 2.671006 10 H 2.764478 2.670824 2.174303 3.045858 1.095230 11 C 2.601643 1.815713 2.964274 3.877534 2.721352 12 H 2.828289 2.313114 3.354174 4.092445 3.459684 13 C 2.964941 2.723599 2.600380 3.358277 1.812894 14 H 3.901550 3.457928 3.456853 4.212863 2.300886 15 H 3.355163 3.461883 2.827687 3.272073 2.311658 16 H 3.457197 2.302472 3.900240 4.879090 3.455048 6 7 8 9 10 6 H 0.000000 7 H 4.286373 0.000000 8 H 4.915585 2.464772 0.000000 9 H 3.720138 3.046118 1.793049 0.000000 10 H 1.792882 3.832120 3.720003 2.161329 0.000000 11 C 3.611293 3.360130 2.382633 2.301846 2.921424 12 H 4.290932 3.273491 2.559665 3.114215 3.861427 13 C 2.380323 3.878392 3.613014 2.922815 2.300564 14 H 2.604567 4.880465 4.324679 3.360754 2.460128 15 H 2.558617 4.093477 4.292420 3.862926 3.113983 16 H 4.322340 4.214012 2.606270 2.460162 3.358354 11 12 13 14 15 11 C 0.000000 12 H 1.091124 0.000000 13 C 1.500577 2.194214 0.000000 14 H 2.196174 3.013204 1.090752 0.000000 15 H 2.193976 2.414622 1.091283 1.797691 0.000000 16 H 1.090589 1.797921 2.196388 2.421793 3.013345 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): 4.5197581 4.1872245 2.5870762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1258967422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 -0.000002 -0.000162 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501139022796E-01 A.U. after 13 cycles NFock= 12 Conv=0.14D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180343 0.004457254 -0.005494037 2 6 0.059809928 0.017995713 -0.022263692 3 6 -0.000256787 -0.004423790 -0.005501352 4 1 -0.002350315 0.001294522 0.003569711 5 6 0.059283721 -0.018785010 -0.022218009 6 1 0.001922492 -0.001013167 -0.001249125 7 1 -0.002370591 -0.001256283 0.003571444 8 1 0.001965775 0.000993449 -0.001258791 9 1 -0.002327066 -0.001420691 0.000027869 10 1 -0.002289185 0.001457364 0.000020606 11 6 -0.058931983 -0.019056325 0.026369098 12 1 0.001028931 0.001766853 0.000360270 13 6 -0.058441132 0.019804017 0.026328464 14 1 0.001057480 -0.001787573 -0.001314255 15 1 0.000993256 -0.001787545 0.000363398 16 1 0.001085821 0.001761212 -0.001311599 ------------------------------------------------------------------- Cartesian Forces: Max 0.059809928 RMS 0.019353128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006800 at pt 67 Maximum DWI gradient std dev = 0.001661317 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 2.09074 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250056 -0.663321 -0.300750 2 6 0 -0.208233 -1.366452 0.467843 3 6 0 -1.238751 0.682915 -0.300530 4 1 0 -1.875222 1.270761 -0.953544 5 6 0 -0.185050 1.368443 0.468201 6 1 0 -0.176767 2.455338 0.377364 7 1 0 -1.896259 -1.240151 -0.954061 8 1 0 -0.216479 -2.453105 0.375679 9 1 0 -0.153116 -1.085227 1.526879 10 1 0 -0.135241 1.085752 1.527258 11 6 0 1.330461 -0.765628 -0.187321 12 1 0 1.381045 -1.211406 -1.183856 13 6 0 1.341825 0.745661 -0.186924 14 1 0 2.094814 1.188735 0.468891 15 1 0 1.399771 1.190730 -1.183545 16 1 0 2.075558 -1.220695 0.469033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473270 0.000000 3 C 1.346284 2.419147 0.000000 4 H 2.134864 3.428423 1.084935 0.000000 5 C 2.419420 2.734994 1.473494 2.210787 0.000000 6 H 3.367169 3.822991 2.174589 2.461562 1.090716 7 H 1.084955 2.210701 2.134854 2.511000 3.428678 8 H 2.174664 1.090585 3.367034 4.287824 3.822797 9 H 2.172903 1.097124 2.764842 3.829990 2.672511 10 H 2.764721 2.672264 2.172745 3.035809 1.097268 11 C 2.585033 1.777022 2.951600 3.874323 2.698285 12 H 2.828951 2.297380 3.351425 4.100911 3.440577 13 C 2.952293 2.700448 2.583837 3.348555 1.774371 14 H 3.900079 3.439914 3.458399 4.217966 2.286936 15 H 3.352374 3.442665 2.828319 3.284034 2.295976 16 H 3.458748 2.288438 3.898795 4.882596 3.437148 6 7 8 9 10 6 H 0.000000 7 H 4.287889 0.000000 8 H 4.908604 2.461935 0.000000 9 H 3.722573 3.036052 1.788956 0.000000 10 H 1.788783 3.829877 3.722397 2.171053 0.000000 11 C 3.600726 3.350341 2.357450 2.289459 2.918162 12 H 4.278925 3.285476 2.554614 3.117316 3.863444 13 C 2.355321 3.875195 3.602352 2.919610 2.288189 14 H 2.602449 4.883948 4.314367 3.368002 2.470606 15 H 2.553653 4.101909 4.280301 3.864950 3.117008 16 H 4.312145 4.219112 2.604032 2.470704 3.365587 11 12 13 14 15 11 C 0.000000 12 H 1.092868 0.000000 13 C 1.511332 2.196707 0.000000 14 H 2.198724 3.000287 1.092429 0.000000 15 H 2.196498 2.402209 1.093022 1.792662 0.000000 16 H 1.092271 1.792897 2.198909 2.409508 3.000446 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): 4.5419679 4.2380409 2.6056516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3629002430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000108 0.000001 0.000229 Rot= 1.000000 -0.000002 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399550396198E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.95D-08 Max=9.28D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889329 0.003225649 -0.004716104 2 6 0.056495426 0.017351392 -0.022418647 3 6 0.000825012 -0.003208094 -0.004724326 4 1 -0.002268312 0.001278066 0.003664860 5 6 0.055917794 -0.018059228 -0.022343524 6 1 0.002031622 -0.000983837 -0.001336870 7 1 -0.002287708 -0.001241891 0.003667873 8 1 0.002074718 0.000963764 -0.001346569 9 1 -0.001845575 -0.001328412 -0.000265336 10 1 -0.001811664 0.001357467 -0.000269311 11 6 -0.056461609 -0.016494370 0.025650392 12 1 0.000592473 0.001765794 0.000526680 13 6 -0.055958821 0.017175705 0.025583387 14 1 0.000610866 -0.001758824 -0.001100941 15 1 0.000559396 -0.001781313 0.000527486 16 1 0.000637053 0.001738133 -0.001099051 ------------------------------------------------------------------- Cartesian Forces: Max 0.056495426 RMS 0.018424821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006515 at pt 29 Maximum DWI gradient std dev = 0.001489635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.35210 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249627 -0.662443 -0.302110 2 6 0 -0.191110 -1.361167 0.460827 3 6 0 -1.238342 0.682040 -0.301893 4 1 0 -1.883600 1.275534 -0.939805 5 6 0 -0.168115 1.362950 0.461214 6 1 0 -0.169044 2.451775 0.372212 7 1 0 -1.904708 -1.244793 -0.940309 8 1 0 -0.208597 -2.449615 0.370491 9 1 0 -0.159172 -1.089993 1.525633 10 1 0 -0.141180 1.090614 1.526002 11 6 0 1.313221 -0.770399 -0.179432 12 1 0 1.382555 -1.204914 -1.181803 13 6 0 1.324745 0.750634 -0.179061 14 1 0 2.096495 1.182346 0.465305 15 1 0 1.401164 1.184187 -1.181492 16 1 0 2.077331 -1.214378 0.465453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480117 0.000000 3 C 1.344531 2.419325 0.000000 4 H 2.136430 3.431980 1.084216 0.000000 5 C 2.419618 2.724214 1.480323 2.216615 0.000000 6 H 3.364628 3.814035 2.174805 2.458583 1.092456 7 H 1.084232 2.216561 2.136423 2.520416 3.432251 8 H 2.174884 1.092330 3.364482 4.289434 3.813859 9 H 2.170837 1.099257 2.764880 3.827238 2.673948 10 H 2.764752 2.673634 2.170690 3.024967 1.099393 11 C 2.568053 1.738376 2.938546 3.870876 2.675063 12 H 2.827811 2.280147 3.347229 4.108400 3.420235 13 C 2.939272 2.677121 2.566945 3.338822 1.735948 14 H 3.897270 3.420909 3.458329 4.221869 2.271805 15 H 3.348141 3.422189 2.827161 3.294910 2.278833 16 H 3.458675 2.273190 3.896012 4.885016 3.418284 6 7 8 9 10 6 H 0.000000 7 H 4.289505 0.000000 8 H 4.901550 2.458981 0.000000 9 H 3.724862 3.025182 1.784760 0.000000 10 H 1.784591 3.827119 3.724644 2.180681 0.000000 11 C 3.589405 3.340517 2.331976 2.275375 2.913272 12 H 4.265418 3.296363 2.547678 3.117746 3.863085 13 C 2.330061 3.871769 3.590925 2.914773 2.274150 14 H 2.598612 4.886346 4.302741 3.372812 2.478041 15 H 2.546828 4.109368 4.266673 3.864592 3.117388 16 H 4.300647 4.223000 2.600057 2.478185 3.370392 11 12 13 14 15 11 C 0.000000 12 H 1.094696 0.000000 13 C 1.521077 2.198409 0.000000 14 H 2.200549 2.986919 1.094158 0.000000 15 H 2.198241 2.389173 1.094841 1.787576 0.000000 16 H 1.094009 1.787807 2.200694 2.396800 2.987096 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): 4.5658615 4.2912351 2.6247100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6232015457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000144 0.000001 0.000257 Rot= 1.000000 -0.000002 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304153865875E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.23D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001778345 0.002290921 -0.003937562 2 6 0.051668066 0.016008064 -0.021803196 3 6 0.001718417 -0.002286103 -0.003946255 4 1 -0.002142814 0.001225186 0.003686887 5 6 0.051055357 -0.016613397 -0.021698363 6 1 0.002067048 -0.000908682 -0.001400050 7 1 -0.002160256 -0.001191965 0.003691180 8 1 0.002108764 0.000889323 -0.001409635 9 1 -0.001388159 -0.001234373 -0.000488524 10 1 -0.001359338 0.001256594 -0.000488950 11 6 -0.052361212 -0.013719077 0.024177499 12 1 0.000216485 0.001720968 0.000632127 13 6 -0.051855761 0.014311565 0.024085384 14 1 0.000222549 -0.001680423 -0.000866180 15 1 0.000187185 -0.001732748 0.000630516 16 1 0.000245327 0.001664147 -0.000864878 ------------------------------------------------------------------- Cartesian Forces: Max 0.052361212 RMS 0.016996235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006756 at pt 29 Maximum DWI gradient std dev = 0.001432011 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.61346 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248881 -0.661761 -0.303336 2 6 0 -0.174191 -1.355937 0.453454 3 6 0 -1.237618 0.681358 -0.303121 4 1 0 -1.892246 1.280508 -0.924761 5 6 0 -0.151413 1.357530 0.453882 6 1 0 -0.160561 2.448253 0.366329 7 1 0 -1.913422 -1.249635 -0.925245 8 1 0 -0.199946 -2.446169 0.364569 9 1 0 -0.164044 -1.094872 1.523482 10 1 0 -0.145946 1.095574 1.523853 11 6 0 1.295948 -0.774658 -0.171389 12 1 0 1.382827 -1.198035 -1.179227 13 6 0 1.307646 0.755081 -0.171054 14 1 0 2.096889 1.175728 0.462341 15 1 0 1.401325 1.177264 -1.178926 16 1 0 2.077809 -1.207823 0.462494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486462 0.000000 3 C 1.343166 2.419474 0.000000 4 H 2.138339 3.435408 1.083492 0.000000 5 C 2.419783 2.713563 1.486642 2.221956 0.000000 6 H 3.362302 3.805212 2.174887 2.455459 1.094269 7 H 1.083504 2.221944 2.138336 2.530231 3.435691 8 H 2.174966 1.094153 3.362142 4.291198 3.805057 9 H 2.168345 1.101462 2.764784 3.824004 2.675534 10 H 2.764654 2.675156 2.168215 3.013217 1.101585 11 C 2.550747 1.699889 2.925114 3.867281 2.651800 12 H 2.825007 2.261610 3.341617 4.115098 3.398801 13 C 2.925880 2.653724 2.549753 3.329183 1.697746 14 H 3.893174 3.401061 3.456771 4.224717 2.255656 15 H 3.342494 3.400591 2.824354 3.304977 2.260432 16 H 3.457101 2.256884 3.891944 4.886472 3.398609 6 7 8 9 10 6 H 0.000000 7 H 4.291277 0.000000 8 H 4.894581 2.455874 0.000000 9 H 3.727298 3.013393 1.780554 0.000000 10 H 1.780398 3.823880 3.727036 2.190521 0.000000 11 C 3.577389 3.330759 2.306274 2.259801 2.907004 12 H 4.250436 3.306422 2.538959 3.115780 3.860625 13 C 2.304613 3.868200 3.578789 2.908548 2.258666 14 H 2.593186 4.887778 4.289890 3.375421 2.482648 15 H 2.538250 4.116035 4.251554 3.862123 3.115403 16 H 4.287941 4.225813 2.594467 2.482813 3.373011 11 12 13 14 15 11 C 0.000000 12 H 1.096600 0.000000 13 C 1.529785 2.199257 0.000000 14 H 2.201619 2.973110 1.095919 0.000000 15 H 2.199144 2.375371 1.096731 1.782573 0.000000 16 H 1.095786 1.782791 2.201711 2.383628 2.973303 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): 4.5912840 4.3466937 2.6441446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9053501453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000179 0.000001 0.000293 Rot= 1.000000 -0.000002 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217580624335E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002444956 0.001586939 -0.003158943 2 6 0.045265585 0.013921598 -0.020352824 3 6 0.002383106 -0.001590885 -0.003167405 4 1 -0.001979196 0.001133500 0.003626149 5 6 0.044643960 -0.014406309 -0.020222295 6 1 0.002019213 -0.000785192 -0.001436708 7 1 -0.001993542 -0.001104020 0.003631618 8 1 0.002058155 0.000767558 -0.001445950 9 1 -0.000980341 -0.001148994 -0.000632354 10 1 -0.000957259 0.001165553 -0.000629332 11 6 -0.046534869 -0.010741815 0.021901729 12 1 -0.000074510 0.001632267 0.000671703 13 6 -0.046044707 0.011225214 0.021789929 14 1 -0.000084877 -0.001553757 -0.000622040 15 1 -0.000099278 -0.001642000 0.000667876 16 1 -0.000066396 0.001540344 -0.000621152 ------------------------------------------------------------------- Cartesian Forces: Max 0.046534869 RMS 0.015036342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007290 at pt 19 Maximum DWI gradient std dev = 0.001510355 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.87482 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247803 -0.661220 -0.304434 2 6 0 -0.157545 -1.350889 0.445695 3 6 0 -1.236565 0.680814 -0.304223 4 1 0 -1.901396 1.285732 -0.907934 5 6 0 -0.135012 1.352314 0.446180 6 1 0 -0.151214 2.444889 0.359425 7 1 0 -1.922633 -1.254726 -0.908389 8 1 0 -0.190423 -2.442883 0.357622 9 1 0 -0.167879 -1.100144 1.520501 10 1 0 -0.149685 1.100914 1.520890 11 6 0 1.278699 -0.778348 -0.163182 12 1 0 1.381991 -1.190630 -1.176213 13 6 0 1.290586 0.758941 -0.162894 14 1 0 2.096093 1.168810 0.460082 15 1 0 1.400384 1.169812 -1.175934 16 1 0 2.077090 -1.200968 0.460240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492314 0.000000 3 C 1.342081 2.419603 0.000000 4 H 2.140565 3.438765 1.082771 0.000000 5 C 2.419926 2.703297 1.492459 2.226695 0.000000 6 H 3.360227 3.796764 2.174943 2.452138 1.096134 7 H 1.082778 2.226731 2.140566 2.540547 3.439056 8 H 2.175016 1.096033 3.360050 4.293208 3.796635 9 H 2.165473 1.103715 2.764691 3.820311 2.677647 10 H 2.764558 2.677208 2.165370 3.000306 1.103821 11 C 2.533156 1.661725 2.911288 3.863688 2.628616 12 H 2.820654 2.241972 3.334592 4.121283 3.376392 13 C 2.912097 2.630370 2.532306 3.319841 1.659938 14 H 3.887819 3.380529 3.453826 4.226708 2.238682 15 H 3.335429 3.377982 2.820018 3.314667 2.240982 16 H 3.454123 2.239705 3.886620 4.887119 3.378290 6 7 8 9 10 6 H 0.000000 7 H 4.293301 0.000000 8 H 4.887930 2.452561 0.000000 9 H 3.730366 3.000427 1.776442 0.000000 10 H 1.776309 3.820181 3.730061 2.201133 0.000000 11 C 3.564691 3.321264 2.280402 2.242973 2.899656 12 H 4.233899 3.316078 2.528492 3.111680 3.856368 13 C 2.279041 3.864634 3.565950 2.901230 2.241976 14 H 2.586291 4.888395 4.275860 3.376124 2.484642 15 H 2.527965 4.122185 4.234859 3.857838 3.111322 16 H 4.274082 4.227744 2.587373 2.484795 3.373747 11 12 13 14 15 11 C 0.000000 12 H 1.098580 0.000000 13 C 1.537335 2.199090 0.000000 14 H 2.201821 2.958777 1.097695 0.000000 15 H 2.199046 2.360514 1.098691 1.777797 0.000000 16 H 1.097584 1.777991 2.201846 2.369854 2.958986 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): 4.6180553 4.4043346 2.6638046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2078135143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 -0.000002 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142670794452E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002835834 0.001051254 -0.002365837 2 6 0.037185168 0.011034454 -0.017992884 3 6 0.002767518 -0.001059063 -0.002373026 4 1 -0.001778139 0.000995384 0.003463217 5 6 0.036595314 -0.011384915 -0.017847116 6 1 0.001875786 -0.000610747 -0.001443926 7 1 -0.001788145 -0.000970347 0.003469588 8 1 0.001910177 0.000595710 -0.001452440 9 1 -0.000641583 -0.001080846 -0.000690655 10 1 -0.000624320 0.001093170 -0.000684747 11 6 -0.038833627 -0.007566910 0.018756205 12 1 -0.000260261 0.001493604 0.000643219 13 6 -0.038389720 0.007924446 0.018636153 14 1 -0.000293794 -0.001375256 -0.000378079 15 1 -0.000280204 -0.001503027 0.000637788 16 1 -0.000280004 0.001363088 -0.000377459 ------------------------------------------------------------------- Cartesian Forces: Max 0.038833627 RMS 0.012503255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008000 at pt 19 Maximum DWI gradient std dev = 0.001815958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 3.13617 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246347 -0.660781 -0.305387 2 6 0 -0.141306 -1.346264 0.437462 3 6 0 -1.235146 0.680372 -0.305179 4 1 0 -1.911529 1.291285 -0.888421 5 6 0 -0.119050 1.347548 0.438020 6 1 0 -0.140778 2.441893 0.350888 7 1 0 -1.932813 -1.260141 -0.888838 8 1 0 -0.179801 -2.439966 0.349037 9 1 0 -0.170880 -1.106374 1.516714 10 1 0 -0.152600 1.107210 1.517140 11 6 0 1.261588 -0.781318 -0.154773 12 1 0 1.380211 -1.182436 -1.172832 13 6 0 1.273678 0.762056 -0.154544 14 1 0 2.094188 1.161453 0.458702 15 1 0 1.398502 1.161559 -1.172586 16 1 0 2.075251 -1.193687 0.458864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497607 0.000000 3 C 1.341200 2.419764 0.000000 4 H 2.143119 3.442138 1.082071 0.000000 5 C 2.420091 2.693904 1.497712 2.230603 0.000000 6 H 3.358507 3.789146 2.175092 2.448539 1.098023 7 H 1.082073 2.230692 2.143125 2.551514 3.442431 8 H 2.175153 1.097946 3.358312 4.295627 3.789046 9 H 2.162229 1.105987 2.764854 3.816189 2.681045 10 H 2.764720 2.680553 2.162161 2.985705 1.106068 11 C 2.515343 1.624197 2.897040 3.860387 2.605693 12 H 2.814852 2.221464 3.326105 4.127437 3.353126 13 C 2.897886 2.607232 2.514669 3.311223 1.622844 14 H 3.881178 3.359543 3.449553 4.228163 2.221144 15 H 3.326888 3.354465 2.814256 3.324738 2.220723 16 H 3.449795 2.221905 3.880024 4.887195 3.357569 6 7 8 9 10 6 H 0.000000 7 H 4.295738 0.000000 8 H 4.882015 2.448954 0.000000 9 H 3.735004 2.985755 1.772573 0.000000 10 H 1.772474 3.816050 3.734656 2.213659 0.000000 11 C 3.551256 3.312449 2.254448 2.225195 2.891670 12 H 4.215554 3.326082 2.516169 3.105693 3.850707 13 C 2.253442 3.861353 3.552342 2.893247 2.224394 14 H 2.578027 4.888427 4.260665 3.375346 2.484208 15 H 2.515872 4.128293 4.216320 3.852118 3.105399 16 H 4.259095 4.229101 2.578862 2.484306 3.373039 11 12 13 14 15 11 C 0.000000 12 H 1.100642 0.000000 13 C 1.543422 2.197569 0.000000 14 H 2.200895 2.943720 1.099466 0.000000 15 H 2.197604 2.344067 1.100724 1.773438 0.000000 16 H 1.099385 1.773595 2.200845 2.355216 2.943944 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): 4.6458824 4.4640662 2.6833999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5282224240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000263 0.000000 0.000405 Rot= 1.000000 -0.000002 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824680985954E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.34D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002861737 0.000629671 -0.001526014 2 6 0.027359818 0.007299272 -0.014657924 3 6 0.002785030 -0.000635111 -0.001530439 4 1 -0.001532427 0.000794020 0.003161058 5 6 0.026862109 -0.007509913 -0.014516542 6 1 0.001617478 -0.000384242 -0.001416282 7 1 -0.001536720 -0.000774030 0.003167742 8 1 0.001644896 0.000372444 -0.001423408 9 1 -0.000387916 -0.001037669 -0.000659535 10 1 -0.000375795 0.001047349 -0.000651933 11 6 -0.029112362 -0.004252929 0.014679430 12 1 -0.000319958 0.001289212 0.000547656 13 6 -0.028762563 0.004473970 0.014570630 14 1 -0.000388701 -0.001133770 -0.000143314 15 1 -0.000335299 -0.001299806 0.000541781 16 1 -0.000379327 0.001121533 -0.000142905 ------------------------------------------------------------------- Cartesian Forces: Max 0.029112362 RMS 0.009369154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008684 at pt 19 Maximum DWI gradient std dev = 0.002631214 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39746 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244434 -0.660422 -0.306089 2 6 0 -0.125836 -1.342661 0.428498 3 6 0 -1.233291 0.680012 -0.305883 4 1 0 -1.923765 1.297218 -0.864314 5 6 0 -0.103881 1.343844 0.429149 6 1 0 -0.128787 2.439770 0.339175 7 1 0 -1.945065 -1.265920 -0.864680 8 1 0 -0.167619 -2.437922 0.337274 9 1 0 -0.173407 -1.115003 1.512029 10 1 0 -0.155043 1.115916 1.512512 11 6 0 1.244957 -0.783212 -0.146076 12 1 0 1.377834 -1.172967 -1.169109 13 6 0 1.257248 0.764056 -0.145914 14 1 0 2.091222 1.153436 0.458658 15 1 0 1.396016 1.151992 -1.168907 16 1 0 2.072346 -1.185779 0.458823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502109 0.000000 3 C 1.340480 2.420119 0.000000 4 H 2.146034 3.445704 1.081454 0.000000 5 C 2.420438 2.686595 1.502169 2.233203 0.000000 6 H 3.357413 3.783487 2.175495 2.444536 1.099895 7 H 1.081450 2.233337 2.146049 2.563227 3.445986 8 H 2.175536 1.099848 3.357204 4.298737 3.783419 9 H 2.158540 1.108210 2.765906 3.811767 2.687637 10 H 2.765766 2.687107 2.158516 2.968257 1.108262 11 C 2.497549 1.588142 2.882408 3.858090 2.583528 12 H 2.807810 2.200492 3.316122 4.134643 3.329301 13 C 2.883264 2.584787 2.497086 3.304422 1.587301 14 H 3.873179 3.338675 3.443986 4.229781 2.203543 15 H 3.316817 3.330320 2.807282 3.336887 2.200064 16 H 3.444143 2.203982 3.872104 4.887215 3.337040 6 7 8 9 10 6 H 0.000000 7 H 4.298869 0.000000 8 H 4.877847 2.444912 0.000000 9 H 3.743526 2.968214 1.769236 0.000000 10 H 1.769180 3.811609 3.743142 2.230995 0.000000 11 C 3.536984 3.305396 2.228692 2.207070 2.884026 12 H 4.194842 3.338110 2.501545 3.098098 3.844449 13 C 2.228099 3.859046 3.537850 2.885552 2.206524 14 H 2.568535 4.888365 4.244402 3.374011 2.481476 15 H 2.501542 4.135417 4.195357 3.845747 3.097918 16 H 4.243101 4.230564 2.569063 2.481463 3.371843 11 12 13 14 15 11 C 0.000000 12 H 1.102797 0.000000 13 C 1.547316 2.193975 0.000000 14 H 2.198288 2.927575 1.101197 0.000000 15 H 2.194086 2.325030 1.102845 1.769825 0.000000 16 H 1.101152 1.769935 2.198169 2.339290 2.927814 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): 4.6739055 4.5254521 2.7020784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8592654154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000334 -0.000001 0.000501 Rot= 1.000000 -0.000003 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399495981344E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002344522 0.000276073 -0.000575619 2 6 0.015994499 0.002775322 -0.010369641 3 6 0.002262490 -0.000270783 -0.000575183 4 1 -0.001214430 0.000494016 0.002645743 5 6 0.015669894 -0.002855965 -0.010263555 6 1 0.001210952 -0.000113841 -0.001341613 7 1 -0.001211594 -0.000479568 0.002651482 8 1 0.001227997 0.000105675 -0.001346177 9 1 -0.000231927 -0.001025932 -0.000541304 10 1 -0.000223127 0.001034551 -0.000534031 11 6 -0.017427388 -0.001073650 0.009697545 12 1 -0.000225949 0.000985787 0.000394547 13 6 -0.017233923 0.001158997 0.009628036 14 1 -0.000355365 -0.000806330 0.000069792 15 1 -0.000237457 -0.000998173 0.000390125 16 1 -0.000349195 0.000793820 0.000069851 ------------------------------------------------------------------- Cartesian Forces: Max 0.017427388 RMS 0.005705022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008742 at pt 19 Maximum DWI gradient std dev = 0.005031072 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 3.65847 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242137 -0.660141 -0.305903 2 6 0 -0.112632 -1.342274 0.418018 3 6 0 -1.231100 0.679751 -0.305691 4 1 0 -1.941196 1.302905 -0.831407 5 6 0 -0.090953 1.343420 0.418767 6 1 0 -0.114690 2.440291 0.319163 7 1 0 -1.962417 -1.271396 -0.831717 8 1 0 -0.153369 -2.438525 0.317227 9 1 0 -0.176429 -1.131096 1.506012 10 1 0 -0.157934 1.132147 1.506574 11 6 0 1.230538 -0.783178 -0.136992 12 1 0 1.376544 -1.161582 -1.164858 13 6 0 1.242963 0.764049 -0.136882 14 1 0 2.087313 1.144772 0.461602 15 1 0 1.394579 1.140408 -1.164699 16 1 0 2.068515 -1.177299 0.461759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505041 0.000000 3 C 1.339938 2.421428 0.000000 4 H 2.149043 3.449881 1.081172 0.000000 5 C 2.421699 2.685781 1.505068 2.233377 0.000000 6 H 3.357756 3.783857 2.176308 2.439997 1.101641 7 H 1.081164 2.233510 2.149070 2.574388 3.450123 8 H 2.176317 1.101629 3.357556 4.302787 3.783823 9 H 2.154198 1.110134 2.770157 3.808187 2.704189 10 H 2.769994 2.703658 2.154217 2.945392 1.110155 11 C 2.481490 1.557154 2.868499 3.859255 2.564688 12 H 2.801203 2.180777 3.305826 4.146357 3.307031 13 C 2.869252 2.565570 2.481248 3.303270 1.556839 14 H 3.864196 3.320701 3.437565 4.233882 2.187725 15 H 3.306324 3.307625 2.800766 3.356320 2.180684 16 H 3.437612 2.187815 3.863299 4.888913 3.319514 6 7 8 9 10 6 H 0.000000 7 H 4.302934 0.000000 8 H 4.878970 2.440270 0.000000 9 H 3.763939 2.945236 1.767233 0.000000 10 H 1.767217 3.807989 3.763545 2.263319 0.000000 11 C 3.522566 3.303931 2.204924 2.190905 2.880561 12 H 4.171282 3.357336 2.483504 3.089693 3.840880 13 C 2.204765 3.860090 3.523130 2.881901 2.190651 14 H 2.558804 4.889873 4.228655 3.375633 2.476542 15 H 2.483835 4.146939 4.171452 3.841939 3.089670 16 H 4.227727 4.234425 2.558975 2.476363 3.373760 11 12 13 14 15 11 C 0.000000 12 H 1.104996 0.000000 13 C 1.547277 2.186923 0.000000 14 H 2.193027 2.910298 1.102751 0.000000 15 H 2.187070 2.302061 1.105007 1.767697 0.000000 16 H 1.102742 1.767754 2.192884 2.322147 2.910553 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): 4.6974192 4.5843396 2.7156810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1574799663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000475 -0.000002 0.000619 Rot= 1.000000 -0.000003 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165307793191E-02 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932128 -0.000034090 0.000586611 2 6 0.004787199 -0.001796408 -0.005702708 3 6 0.000860343 0.000060500 0.000594384 4 1 -0.000735036 0.000040041 0.001781423 5 6 0.004701228 0.001803400 -0.005665319 6 1 0.000619784 0.000130836 -0.001187156 7 1 -0.000724679 -0.000031754 0.001783503 8 1 0.000622971 -0.000135152 -0.001187249 9 1 -0.000162597 -0.001032715 -0.000376539 10 1 -0.000153606 0.001041136 -0.000372404 11 6 -0.005229123 0.000914281 0.004412421 12 1 0.000050743 0.000532689 0.000228538 13 6 -0.005224699 -0.000937834 0.004405660 14 1 -0.000195990 -0.000371802 0.000235931 15 1 0.000042191 -0.000545114 0.000227834 16 1 -0.000190858 0.000361986 0.000235069 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702708 RMS 0.002181057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006296 at pt 33 Maximum DWI gradient std dev = 0.014544532 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25796 NET REACTION COORDINATE UP TO THIS POINT = 3.91643 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241825 -0.659966 -0.302146 2 6 0 -0.107107 -1.350364 0.405627 3 6 0 -1.230952 0.679671 -0.301902 4 1 0 -1.964136 1.303320 -0.794852 5 6 0 -0.085480 1.351552 0.406416 6 1 0 -0.103607 2.447301 0.282278 7 1 0 -1.985070 -1.271494 -0.795198 8 1 0 -0.142367 -2.445577 0.280419 9 1 0 -0.180764 -1.164718 1.498366 10 1 0 -0.161928 1.166026 1.498995 11 6 0 1.225838 -0.781503 -0.129045 12 1 0 1.384170 -1.152263 -1.159359 13 6 0 1.238192 0.762241 -0.128914 14 1 0 2.083800 1.139096 0.471681 15 1 0 1.401997 1.130726 -1.159187 16 1 0 2.065150 -1.171829 0.471783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505050 0.000000 3 C 1.339681 2.425833 0.000000 4 H 2.149183 3.454236 1.081433 0.000000 5 C 2.425984 2.702002 1.505073 2.230407 0.000000 6 H 3.360387 3.799669 2.176394 2.435255 1.102907 7 H 1.081425 2.230459 2.149204 2.574900 3.454372 8 H 2.176371 1.102910 3.360251 4.304565 3.799644 9 H 2.149993 1.110842 2.783097 3.811886 2.744640 10 H 2.782900 2.744208 2.150019 2.920365 1.110852 11 C 2.476710 1.544739 2.863691 3.868555 2.560507 12 H 2.805890 2.170791 3.306067 4.168202 3.298578 13 C 2.864117 2.560988 2.476573 3.315290 1.544660 14 H 3.859431 3.316903 3.434688 4.244627 2.180636 15 H 3.306190 3.298764 2.805496 3.390188 2.170821 16 H 3.434684 2.180585 3.858877 4.895495 3.316163 6 7 8 9 10 6 H 0.000000 7 H 4.304683 0.000000 8 H 4.893031 2.435359 0.000000 9 H 3.812021 2.920164 1.767900 0.000000 10 H 1.767898 3.811649 3.811690 2.330820 0.000000 11 C 3.515933 3.315687 2.192895 2.184915 2.892970 12 H 4.153151 3.390960 2.464942 3.084264 3.851199 13 C 2.192928 3.869035 3.516190 2.893898 2.184826 14 H 2.555782 4.896083 4.224012 3.389674 2.469695 15 H 2.465367 4.168378 4.153007 3.851855 3.084321 16 H 4.223449 4.244933 2.555814 2.469424 3.388305 11 12 13 14 15 11 C 0.000000 12 H 1.106381 0.000000 13 C 1.543793 2.179094 0.000000 14 H 2.187617 2.898292 1.103533 0.000000 15 H 2.179184 2.283059 1.106380 1.767669 0.000000 16 H 1.103537 1.767694 2.187538 2.311000 2.898551 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): 4.6963161 4.6135280 2.7083664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165924570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000490 -0.000001 0.000341 Rot= 1.000000 -0.000001 -0.000305 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587093326885E-03 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.66D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603644 -0.000128275 0.001527634 2 6 0.000426677 -0.003130227 -0.003415765 3 6 -0.000642888 0.000165360 0.001539589 4 1 -0.000264423 -0.000238431 0.000835522 5 6 0.000448465 0.003145641 -0.003415400 6 1 0.000155400 0.000053494 -0.000941715 7 1 -0.000255007 0.000241151 0.000832403 8 1 0.000153218 -0.000055608 -0.000938516 9 1 -0.000074003 -0.000929400 -0.000337225 10 1 -0.000062836 0.000935847 -0.000337219 11 6 0.000151030 0.000280177 0.001835607 12 1 0.000304736 0.000144688 0.000177599 13 6 0.000115094 -0.000327552 0.001849581 14 1 -0.000077962 -0.000071644 0.000305446 15 1 0.000300122 -0.000153661 0.000178697 16 1 -0.000073980 0.000068439 0.000303760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415765 RMS 0.001135444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 81 Maximum DWI gradient std dev = 0.029650388 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25047 NET REACTION COORDINATE UP TO THIS POINT = 4.16690 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244583 -0.659793 -0.295556 2 6 0 -0.105935 -1.361148 0.393183 3 6 0 -1.233828 0.679612 -0.295266 4 1 0 -1.981838 1.299511 -0.770707 5 6 0 -0.084215 1.362375 0.393967 6 1 0 -0.099146 2.455275 0.241514 7 1 0 -2.002485 -1.267407 -0.771183 8 1 0 -0.138089 -2.453549 0.239798 9 1 0 -0.183151 -1.202993 1.489979 10 1 0 -0.163825 1.204526 1.490644 11 6 0 1.227698 -0.781082 -0.122926 12 1 0 1.400018 -1.148519 -1.152632 13 6 0 1.239962 0.761663 -0.122756 14 1 0 2.080710 1.136905 0.486314 15 1 0 1.417711 1.126607 -1.152426 16 1 0 2.062194 -1.169720 0.486347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504255 0.000000 3 C 1.339447 2.431215 0.000000 4 H 2.146668 3.457277 1.081591 0.000000 5 C 2.431267 2.723610 1.504267 2.227418 0.000000 6 H 3.362160 3.819442 2.174539 2.430002 1.103583 7 H 1.081587 2.227429 2.146675 2.567002 3.457324 8 H 2.174511 1.103585 3.362088 4.301860 3.819417 9 H 2.147054 1.110827 2.799147 3.822107 2.791441 10 H 2.798970 2.791139 2.147071 2.903085 1.110835 11 C 2.481267 1.543185 2.867479 3.879383 2.565678 12 H 2.822649 2.168560 3.318777 4.192335 3.301440 13 C 2.867640 2.565922 2.481154 3.330032 1.543146 14 H 3.859666 3.321199 3.436008 4.255683 2.178592 15 H 3.318623 3.301413 2.822266 3.425280 2.168571 16 H 3.436012 2.178556 3.859367 4.902192 3.320710 6 7 8 9 10 6 H 0.000000 7 H 4.301932 0.000000 8 H 4.908979 2.430018 0.000000 9 H 3.866348 2.902926 1.768862 0.000000 10 H 1.768865 3.821908 3.866108 2.407597 0.000000 11 C 3.516723 3.330290 2.189540 2.184025 2.912488 12 H 4.144692 3.425882 2.451069 3.081037 3.869023 13 C 2.189572 3.879567 3.516825 2.913081 2.183988 14 H 2.559257 4.902499 4.227908 3.406984 2.459917 15 H 2.451384 4.192182 4.144432 3.869380 3.081095 16 H 4.227520 4.255883 2.559345 2.459667 3.405998 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 C 1.542794 2.176019 0.000000 14 H 2.185745 2.893553 1.103916 0.000000 15 H 2.176064 2.275194 1.106797 1.767807 0.000000 16 H 1.103919 1.767818 2.185707 2.306700 2.893796 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): 4.6809361 4.6164954 2.6886904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093450707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= -0.000104 0.000001 -0.000153 Rot= 1.000000 0.000002 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138840121792E-03 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.57D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761727 -0.000051384 0.001572739 2 6 0.000179636 -0.002402990 -0.002749097 3 6 -0.000780928 0.000075674 0.001583080 4 1 -0.000219588 -0.000128065 0.000458266 5 6 0.000205344 0.002410821 -0.002749715 6 1 0.000065585 -0.000063047 -0.000737810 7 1 -0.000215191 0.000130558 0.000455086 8 1 0.000065663 0.000061035 -0.000735324 9 1 -0.000018946 -0.000739529 -0.000326320 10 1 -0.000008387 0.000743460 -0.000327408 11 6 0.000523006 -0.000016940 0.001318089 12 1 0.000316569 0.000061414 0.000180437 13 6 0.000509003 -0.000012433 0.001325499 14 1 -0.000088515 -0.000042884 0.000276237 15 1 0.000314659 -0.000068032 0.000181080 16 1 -0.000086182 0.000042341 0.000275161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749715 RMS 0.000917298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025185353 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26070 NET REACTION COORDINATE UP TO THIS POINT = 4.42761 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248370 -0.659595 -0.288131 2 6 0 -0.105009 -1.371406 0.380138 3 6 0 -1.237687 0.679506 -0.287796 4 1 0 -1.998181 1.295749 -0.749107 5 6 0 -0.083166 1.372655 0.380916 6 1 0 -0.095813 2.461778 0.199843 7 1 0 -2.018621 -1.263392 -0.749709 8 1 0 -0.134894 -2.460057 0.198249 9 1 0 -0.184462 -1.241456 1.480499 10 1 0 -0.164576 1.243154 1.481191 11 6 0 1.230476 -0.780946 -0.116906 12 1 0 1.418706 -1.146125 -1.144866 13 6 0 1.242694 0.761409 -0.116711 14 1 0 2.076973 1.134850 0.502962 15 1 0 1.436334 1.123854 -1.144635 16 1 0 2.058546 -1.167687 0.502941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503507 0.000000 3 C 1.339144 2.436255 0.000000 4 H 2.144314 3.460204 1.082088 0.000000 5 C 2.436260 2.744149 1.503512 2.224893 0.000000 6 H 3.362956 3.837433 2.172132 2.424693 1.104144 7 H 1.082087 2.224889 2.144313 2.559223 3.460209 8 H 2.172110 1.104145 3.362923 4.298302 3.837411 9 H 2.144415 1.110853 2.815359 3.833814 2.837767 10 H 2.815238 2.837568 2.144430 2.887751 1.110857 11 C 2.487714 1.542470 2.872969 3.890574 2.571280 12 H 2.843238 2.167509 3.335254 4.218352 3.305735 13 C 2.872984 2.571394 2.487623 3.344954 1.542452 14 H 3.860540 3.325275 3.437966 4.266199 2.176614 15 H 3.334955 3.305600 2.842887 3.461486 2.167508 16 H 3.437971 2.176592 3.860380 4.908480 3.324930 6 7 8 9 10 6 H 0.000000 7 H 4.298341 0.000000 8 H 4.921990 2.424677 0.000000 9 H 3.919423 2.887637 1.769636 0.000000 10 H 1.769640 3.833689 3.919259 2.484689 0.000000 11 C 3.517759 3.345119 2.187000 2.183076 2.932075 12 H 4.137508 3.461953 2.438042 3.077626 3.887366 13 C 2.187021 3.890590 3.517783 2.932460 2.183066 14 H 2.563907 4.908630 4.231851 3.422937 2.448102 15 H 2.438265 4.218012 4.137211 3.887544 3.077680 16 H 4.231565 4.266331 2.564027 2.447886 3.422192 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 C 1.542404 2.174114 0.000000 14 H 2.184278 2.889897 1.104298 0.000000 15 H 2.174136 2.270048 1.107019 1.767800 0.000000 16 H 1.104300 1.767803 2.184261 2.302611 2.890123 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): 4.6664493 4.6144378 2.6679203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855945651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000043 0.000001 -0.000224 Rot= 1.000000 0.000002 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716299620763E-03 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.48D-06 Max=5.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641146 -0.000053107 0.001276294 2 6 0.000124636 -0.001723723 -0.002147504 3 6 -0.000648638 0.000067216 0.001283002 4 1 -0.000157226 -0.000087415 0.000345577 5 6 0.000147605 0.001727222 -0.002147761 6 1 0.000044363 -0.000125225 -0.000555767 7 1 -0.000155048 0.000089124 0.000343629 8 1 0.000046028 0.000123407 -0.000554392 9 1 -0.000004282 -0.000565176 -0.000314492 10 1 0.000004504 0.000567310 -0.000315553 11 6 0.000457085 -0.000035118 0.001006649 12 1 0.000256222 0.000044014 0.000171149 13 6 0.000452794 0.000019665 0.001010186 14 1 -0.000091807 -0.000037928 0.000213979 15 1 0.000255390 -0.000048676 0.000171565 16 1 -0.000090479 0.000038409 0.000213438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147761 RMS 0.000705302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033042741 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 4.68896 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252422 -0.659397 -0.280519 2 6 0 -0.104093 -1.381001 0.366832 3 6 0 -1.241777 0.679381 -0.280151 4 1 0 -2.014158 1.292315 -0.727159 5 6 0 -0.082115 1.382258 0.367606 6 1 0 -0.092658 2.466836 0.158156 7 1 0 -2.034462 -1.259719 -0.727847 8 1 0 -0.131833 -2.465133 0.156644 9 1 0 -0.185527 -1.279483 1.470105 10 1 0 -0.165052 1.281292 1.470819 11 6 0 1.233431 -0.780790 -0.110853 12 1 0 1.438127 -1.144061 -1.136522 13 6 0 1.245631 0.761170 -0.110642 14 1 0 2.072794 1.132813 0.520210 15 1 0 1.455727 1.121454 -1.136274 16 1 0 2.054422 -1.165634 0.520148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502809 0.000000 3 C 1.338821 2.440919 0.000000 4 H 2.142173 3.462915 1.082625 0.000000 5 C 2.440910 2.763346 1.502811 2.222474 0.000000 6 H 3.363157 3.853508 2.169696 2.419803 1.104667 7 H 1.082624 2.222466 2.142170 2.552115 3.462907 8 H 2.169681 1.104668 3.363144 4.294493 3.853491 9 H 2.141835 1.110923 2.831291 3.845257 2.882892 10 H 2.831224 2.882759 2.141851 2.872354 1.110924 11 C 2.494592 1.541884 2.878787 3.901849 2.576502 12 H 2.864733 2.166715 3.352640 4.245206 3.309958 13 C 2.878740 2.576555 2.494519 3.359826 1.541876 14 H 3.861379 3.328906 3.439848 4.276043 2.174659 15 H 3.352286 3.309781 2.864420 3.498094 2.166709 16 H 3.439849 2.174644 3.861280 4.914329 3.328635 6 7 8 9 10 6 H 0.000000 7 H 4.294510 0.000000 8 H 4.932125 2.419782 0.000000 9 H 3.970484 2.872272 1.770262 0.000000 10 H 1.770266 3.845200 3.970372 2.560856 0.000000 11 C 3.518231 3.359938 2.184608 2.182101 2.951206 12 H 4.130142 3.498466 2.425342 3.073938 3.905220 13 C 2.184621 3.901788 3.518221 2.951481 2.182103 14 H 2.569024 4.914408 4.235301 3.438239 2.435910 15 H 2.425509 4.244787 4.129842 3.905308 3.073989 16 H 4.235072 4.276134 2.569152 2.435724 3.437628 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 C 1.542008 2.172415 0.000000 14 H 2.182807 2.886471 1.104667 0.000000 15 H 2.172427 2.265584 1.107189 1.767722 0.000000 16 H 1.104669 1.767721 2.182799 2.298520 2.886684 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): 4.6536930 4.6108768 2.6477444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649874483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000073 0.000000 -0.000201 Rot= 1.000000 0.000002 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115181573292E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.38D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467409 -0.000064164 0.000956644 2 6 0.000082409 -0.001207716 -0.001581501 3 6 -0.000469041 0.000072382 0.000959708 4 1 -0.000091241 -0.000069440 0.000268875 5 6 0.000100311 0.001208986 -0.001581423 6 1 0.000030190 -0.000161552 -0.000395080 7 1 -0.000090071 0.000070334 0.000267966 8 1 0.000032686 0.000160257 -0.000394454 9 1 0.000002136 -0.000417358 -0.000293580 10 1 0.000008802 0.000418327 -0.000294318 11 6 0.000330428 -0.000042955 0.000742794 12 1 0.000185341 0.000034823 0.000150315 13 6 0.000330060 0.000035145 0.000744462 14 1 -0.000085146 -0.000030652 0.000149619 15 1 0.000184898 -0.000037952 0.000150612 16 1 -0.000084352 0.000031538 0.000149361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581501 RMS 0.000516108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045077592 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 4.95034 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256450 -0.659201 -0.272805 2 6 0 -0.103185 -1.390176 0.353383 3 6 0 -1.245821 0.679247 -0.272421 4 1 0 -2.029657 1.289090 -0.704749 5 6 0 -0.081067 1.391434 0.354155 6 1 0 -0.089617 2.470694 0.116383 7 1 0 -2.049875 -1.256265 -0.705479 8 1 0 -0.128856 -2.469012 0.114918 9 1 0 -0.186502 -1.317498 1.458892 10 1 0 -0.165427 1.319373 1.459624 11 6 0 1.236338 -0.780622 -0.104757 12 1 0 1.457625 -1.142108 -1.127779 13 6 0 1.248533 0.760941 -0.104536 14 1 0 2.068235 1.130838 0.537593 15 1 0 1.475210 1.119185 -1.127519 16 1 0 2.049901 -1.163620 0.537500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502151 0.000000 3 C 1.338491 2.445355 0.000000 4 H 2.140155 3.465459 1.083150 0.000000 5 C 2.445345 2.781699 1.502152 2.220080 0.000000 6 H 3.362918 3.868162 2.167316 2.415409 1.105175 7 H 1.083150 2.220073 2.140152 2.545435 3.465449 8 H 2.167306 1.105175 3.362913 4.290481 3.868148 9 H 2.139374 1.111023 2.847208 3.856535 2.927435 10 H 2.847174 2.927337 2.139391 2.856708 1.111023 11 C 2.501394 1.541353 2.884518 3.912853 2.581469 12 H 2.886240 2.165989 3.370103 4.272097 3.313991 13 C 2.884452 2.581499 2.501332 3.374274 1.541349 14 H 3.861932 3.332344 3.441370 4.284994 2.172800 15 H 3.369743 3.313805 2.885958 3.534359 2.165982 16 H 3.441365 2.172788 3.861854 4.919528 3.332108 6 7 8 9 10 6 H 0.000000 7 H 4.290489 0.000000 8 H 4.939863 2.415393 0.000000 9 H 4.020214 2.856643 1.770755 0.000000 10 H 1.770758 3.856518 4.020129 2.636956 0.000000 11 C 3.518255 3.374359 2.182354 2.181217 2.970221 12 H 4.122406 3.534675 2.412860 3.069981 3.922734 13 C 2.182363 3.912768 3.518233 2.970445 2.181222 14 H 2.574676 4.919586 4.238489 3.453546 2.423826 15 H 2.412997 4.271664 4.122116 3.922784 3.070029 16 H 4.238291 4.285061 2.574803 2.423663 3.453006 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 C 1.541612 2.170792 0.000000 14 H 2.181364 2.883156 1.105018 0.000000 15 H 2.170800 2.261361 1.107347 1.767601 0.000000 16 H 1.105019 1.767599 2.181361 2.294531 2.883359 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): 4.6416598 4.6071054 2.6283603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488665970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000002 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146095852705E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290380 -0.000075117 0.000665238 2 6 0.000043560 -0.000807229 -0.001061308 3 6 -0.000289686 0.000079667 0.000666085 4 1 -0.000031956 -0.000056837 0.000197043 5 6 0.000056080 0.000807638 -0.001061083 6 1 0.000018270 -0.000187438 -0.000252971 7 1 -0.000031172 0.000057030 0.000196779 8 1 0.000021250 0.000186693 -0.000252720 9 1 0.000007198 -0.000290080 -0.000272560 10 1 0.000011818 0.000290394 -0.000272947 11 6 0.000199137 -0.000052411 0.000506661 12 1 0.000118051 0.000027771 0.000126486 13 6 0.000199997 0.000048652 0.000507476 14 1 -0.000075213 -0.000023856 0.000090613 15 1 0.000117724 -0.000029707 0.000126701 16 1 -0.000074678 0.000024830 0.000090506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061308 RMS 0.000351162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066111759 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 5.21174 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260295 -0.659009 -0.264997 2 6 0 -0.102296 -1.399106 0.339857 3 6 0 -1.249671 0.679111 -0.264609 4 1 0 -2.044483 1.285989 -0.682102 5 6 0 -0.080038 1.400359 0.340630 6 1 0 -0.086697 2.473483 0.074421 7 1 0 -2.064642 -1.252945 -0.682841 8 1 0 -0.125980 -2.471822 0.072975 9 1 0 -0.187401 -1.355829 1.446883 10 1 0 -0.165721 1.357740 1.447635 11 6 0 1.239069 -0.780462 -0.098631 12 1 0 1.476910 -1.140200 -1.118722 13 6 0 1.251266 0.760731 -0.098402 14 1 0 2.063300 1.128916 0.554923 15 1 0 1.494482 1.116973 -1.118453 16 1 0 2.044996 -1.161641 0.554805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501517 0.000000 3 C 1.338162 2.449660 0.000000 4 H 2.138210 3.467885 1.083664 0.000000 5 C 2.449650 2.799554 1.501518 2.217680 0.000000 6 H 3.362297 3.881707 2.164999 2.411513 1.105670 7 H 1.083664 2.217674 2.138208 2.539014 3.467877 8 H 2.164991 1.105670 3.362295 4.286250 3.881693 9 H 2.137099 1.111135 2.863320 3.867885 2.971851 10 H 2.863297 2.971766 2.137116 2.840893 1.111134 11 C 2.507837 1.540862 2.889936 3.923311 2.586305 12 H 2.907349 2.165266 3.387277 4.298515 3.317866 13 C 2.889870 2.586328 2.507782 3.388002 1.540858 14 H 3.862023 3.335709 3.442344 4.292875 2.171060 15 H 3.386930 3.317684 2.907086 3.569767 2.165259 16 H 3.442334 2.171050 3.861948 4.923888 3.335489 6 7 8 9 10 6 H 0.000000 7 H 4.286254 0.000000 8 H 4.945461 2.411500 0.000000 9 H 4.069081 2.840835 1.771112 0.000000 10 H 1.771114 3.867881 4.069006 2.713655 0.000000 11 C 3.517920 3.388075 2.180254 2.180477 2.989361 12 H 4.114263 3.570055 2.400544 3.065738 3.940067 13 C 2.180260 3.923226 3.517893 2.989564 2.180482 14 H 2.580936 4.923944 4.241525 3.469179 2.412018 15 H 2.400666 4.298097 4.113982 3.940105 3.065787 16 H 4.241346 4.292928 2.581060 2.411868 3.468674 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 C 1.541240 2.169217 0.000000 14 H 2.179956 2.879900 1.105347 0.000000 15 H 2.169224 2.257242 1.107505 1.767451 0.000000 16 H 1.105348 1.767449 2.179955 2.290630 2.880095 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): 4.6296319 4.6038703 2.6098265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374006671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165887155944E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135421 -0.000084726 0.000405239 2 6 0.000009868 -0.000481784 -0.000596370 3 6 -0.000134041 0.000086687 0.000405283 4 1 0.000016546 -0.000046101 0.000130867 5 6 0.000017484 0.000482040 -0.000596156 6 1 0.000008268 -0.000206721 -0.000126692 7 1 0.000017218 0.000045705 0.000130856 8 1 0.000011550 0.000206402 -0.000126556 9 1 0.000011585 -0.000176993 -0.000252968 10 1 0.000014380 0.000177010 -0.000253092 11 6 0.000085838 -0.000061362 0.000297789 12 1 0.000058727 0.000021802 0.000102756 13 6 0.000086955 0.000059908 0.000298141 14 1 -0.000063894 -0.000017982 0.000039011 15 1 0.000058440 -0.000022781 0.000102901 16 1 -0.000063503 0.000018896 0.000038991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596370 RMS 0.000211335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000473 at pt 47 Maximum DWI gradient std dev = 0.109368731 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26141 NET REACTION COORDINATE UP TO THIS POINT = 5.47315 # OF POINTS ALONG THE PATH = 65 # 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 -1.263904 -0.658820 -0.257097 2 6 0 -0.101429 -1.407842 0.326276 3 6 0 -1.253283 0.678974 -0.256712 4 1 0 -2.058585 1.282981 -0.659310 5 6 0 -0.079034 1.409088 0.327051 6 1 0 -0.083909 2.475223 0.032256 7 1 0 -2.078697 -1.249729 -0.660043 8 1 0 -0.123217 -2.473581 0.030813 9 1 0 -0.188217 -1.394539 1.434049 10 1 0 -0.165927 1.396468 1.434823 11 6 0 1.241588 -0.780316 -0.092479 12 1 0 1.495892 -1.138324 -1.109377 13 6 0 1.253784 0.760541 -0.092246 14 1 0 2.057987 1.127036 0.572145 15 1 0 1.513444 1.114796 -1.109107 16 1 0 2.039709 -1.159692 0.572015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 1.337837 2.453863 0.000000 4 H 2.136326 3.470212 1.084169 0.000000 5 C 2.453853 2.817019 1.500902 2.215274 0.000000 6 H 3.361300 3.894219 2.162740 2.408122 1.106151 7 H 1.084170 2.215268 2.136324 2.532790 3.470204 8 H 2.162733 1.106152 3.361298 4.281785 3.894205 9 H 2.135032 1.111248 2.879669 3.879375 3.016238 10 H 2.879645 3.016154 2.135047 2.824965 1.111246 11 C 2.513832 1.540402 2.894974 3.933146 2.591049 12 H 2.927931 2.164527 3.404052 4.324302 3.321600 13 C 2.894913 2.591071 2.513780 3.400926 1.540399 14 H 3.861591 3.339032 3.442712 4.299647 2.169442 15 H 3.403719 3.321422 2.927678 3.604164 2.164519 16 H 3.442697 2.169433 3.861513 4.927356 3.338819 6 7 8 9 10 6 H 0.000000 7 H 4.281789 0.000000 8 H 4.948960 2.408111 0.000000 9 H 4.117155 2.824908 1.771335 0.000000 10 H 1.771337 3.879369 4.117079 2.791096 0.000000 11 C 3.517247 3.400995 2.178311 2.179886 3.008676 12 H 4.105705 3.604441 2.388401 3.061191 3.957242 13 C 2.178315 3.933066 3.517218 3.008874 2.179891 14 H 2.587818 4.927418 4.244423 3.485205 2.400541 15 H 2.388515 4.323900 4.105426 3.957280 3.061242 16 H 4.244255 4.299691 2.587944 2.400399 3.484713 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 C 1.540905 2.167685 0.000000 14 H 2.178583 2.876686 1.105656 0.000000 15 H 2.167692 2.253189 1.107667 1.767282 0.000000 16 H 1.105657 1.767279 2.178581 2.286801 2.876878 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): 4.6174006 4.6014067 2.5921499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5306556699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_IRC_pm6.chk" B after Tr= 0.000080 -0.000001 -0.000247 Rot= 1.000000 0.000001 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175977236805E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.09D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.59D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011659 -0.000093040 0.000175126 2 6 -0.000018230 -0.000210712 -0.000189389 3 6 -0.000010169 0.000093104 0.000175180 4 1 0.000054951 -0.000036889 0.000072114 5 6 -0.000014839 0.000211070 -0.000189252 6 1 0.000000041 -0.000219900 -0.000014908 7 1 0.000055537 0.000035982 0.000072146 8 1 0.000003524 0.000219846 -0.000014780 9 1 0.000015313 -0.000075099 -0.000233951 10 1 0.000016484 0.000074993 -0.000233934 11 6 -0.000002242 -0.000068658 0.000115383 12 1 0.000008370 0.000016635 0.000080545 13 6 -0.000001120 0.000068674 0.000115396 14 1 -0.000052165 -0.000013007 -0.000005146 15 1 0.000008113 -0.000016817 0.000080592 16 1 -0.000051910 0.000013816 -0.000005121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233951 RMS 0.000105398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228623915 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26143 NET REACTION COORDINATE UP TO THIS POINT = 5.73457 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73457 2 -0.11452 -5.47315 3 -0.11432 -5.21174 4 -0.11401 -4.95034 5 -0.11358 -4.68896 6 -0.11300 -4.42761 7 -0.11226 -4.16690 8 -0.11120 -3.91643 9 -0.10886 -3.65847 10 -0.10461 -3.39746 11 -0.09859 -3.13617 12 -0.09110 -2.87482 13 -0.08244 -2.61346 14 -0.07290 -2.35210 15 -0.06275 -2.09074 16 -0.05222 -1.82939 17 -0.04159 -1.56805 18 -0.03114 -1.30671 19 -0.02126 -1.04538 20 -0.01248 -0.78404 21 -0.00556 -0.52269 22 -0.00131 -0.26136 23 0.00000 0.00000 24 -0.00099 0.26121 25 -0.00332 0.52245 26 -0.00629 0.78370 27 -0.00947 1.04498 28 -0.01265 1.30629 29 -0.01571 1.56762 30 -0.01859 1.82897 31 -0.02125 2.09034 32 -0.02369 2.35171 33 -0.02590 2.61310 34 -0.02789 2.87448 35 -0.02966 3.13586 36 -0.03123 3.39725 37 -0.03261 3.65863 38 -0.03382 3.92000 39 -0.03488 4.18138 40 -0.03579 4.44274 41 -0.03657 4.70411 42 -0.03725 4.96548 43 -0.03783 5.22684 44 -0.03832 5.48821 45 -0.03875 5.74958 46 -0.03911 6.01095 47 -0.03941 6.27231 48 -0.03967 6.53367 49 -0.03989 6.79501 50 -0.04008 7.05635 51 -0.04024 7.31765 52 -0.04038 7.57893 53 -0.04049 7.84016 54 -0.04060 8.10136 55 -0.04069 8.36254 56 -0.04078 8.62373 57 -0.04086 8.88496 58 -0.04094 9.14623 59 -0.04102 9.40753 60 -0.04109 9.66882 61 -0.04116 9.93004 62 -0.04123 10.19118 63 -0.04129 10.45226 64 -0.04135 10.71333 65 -0.04140 10.97444 66 -0.04144 11.23561 67 -0.04148 11.49683 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263904 -0.658820 -0.257097 2 6 0 -0.101429 -1.407842 0.326276 3 6 0 -1.253283 0.678974 -0.256712 4 1 0 -2.058585 1.282981 -0.659310 5 6 0 -0.079034 1.409088 0.327051 6 1 0 -0.083909 2.475223 0.032256 7 1 0 -2.078697 -1.249729 -0.660043 8 1 0 -0.123217 -2.473581 0.030813 9 1 0 -0.188217 -1.394539 1.434049 10 1 0 -0.165927 1.396468 1.434823 11 6 0 1.241588 -0.780316 -0.092479 12 1 0 1.495892 -1.138324 -1.109377 13 6 0 1.253784 0.760541 -0.092246 14 1 0 2.057987 1.127036 0.572145 15 1 0 1.513444 1.114796 -1.109107 16 1 0 2.039709 -1.159692 0.572015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 1.337837 2.453863 0.000000 4 H 2.136326 3.470212 1.084169 0.000000 5 C 2.453853 2.817019 1.500902 2.215274 0.000000 6 H 3.361300 3.894219 2.162740 2.408122 1.106151 7 H 1.084170 2.215268 2.136324 2.532790 3.470204 8 H 2.162733 1.106152 3.361298 4.281785 3.894205 9 H 2.135032 1.111248 2.879669 3.879375 3.016238 10 H 2.879645 3.016154 2.135047 2.824965 1.111246 11 C 2.513832 1.540402 2.894974 3.933146 2.591049 12 H 2.927931 2.164527 3.404052 4.324302 3.321600 13 C 2.894913 2.591071 2.513780 3.400926 1.540399 14 H 3.861591 3.339032 3.442712 4.299647 2.169442 15 H 3.403719 3.321422 2.927678 3.604164 2.164519 16 H 3.442697 2.169433 3.861513 4.927356 3.338819 6 7 8 9 10 6 H 0.000000 7 H 4.281789 0.000000 8 H 4.948960 2.408111 0.000000 9 H 4.117155 2.824908 1.771335 0.000000 10 H 1.771337 3.879369 4.117079 2.791096 0.000000 11 C 3.517247 3.400995 2.178311 2.179886 3.008676 12 H 4.105705 3.604441 2.388401 3.061191 3.957242 13 C 2.178315 3.933066 3.517218 3.008874 2.179891 14 H 2.587818 4.927418 4.244423 3.485205 2.400541 15 H 2.388515 4.323900 4.105426 3.957280 3.061242 16 H 4.244255 4.299691 2.587944 2.400399 3.484713 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 C 1.540905 2.167685 0.000000 14 H 2.178583 2.876686 1.105656 0.000000 15 H 2.167692 2.253189 1.107667 1.767282 0.000000 16 H 1.105657 1.767279 2.178581 2.286801 2.876878 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): 4.6174006 4.6014067 2.5921499 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156310 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871631 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.243537 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.871627 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.156307 2 C -0.254887 3 C -0.156310 4 H 0.134608 5 C -0.254887 6 H 0.128597 7 H 0.134607 8 H 0.128597 9 H 0.140911 10 H 0.140913 11 C -0.243538 12 H 0.128369 13 C -0.243537 14 H 0.122245 15 H 0.128373 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 2 C 0.014621 3 C -0.021703 5 C 0.014623 11 C 0.007077 13 C 0.007081 APT charges: 1 1 C -0.156307 2 C -0.254887 3 C -0.156310 4 H 0.134608 5 C -0.254887 6 H 0.128597 7 H 0.134607 8 H 0.128597 9 H 0.140911 10 H 0.140913 11 C -0.243538 12 H 0.128369 13 C -0.243537 14 H 0.122245 15 H 0.128373 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 2 C 0.014621 3 C -0.021703 5 C 0.014623 11 C 0.007077 13 C 0.007081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= -0.0037 Z= 0.2494 Tot= 0.5167 N-N= 1.465306556699D+02 E-N=-2.511304128342D+02 KE=-2.116452576570D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.191 0.125 41.014 2.546 -0.015 21.043 This type of calculation cannot be archived. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 43 minutes 33.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:42:30 2018.