Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7948. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(1,4)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=1,102=4/1,23; 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=300,44=3,71=1,101=1,102=4/23(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=300,44=3,71=1,101=1,102=4/23(-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 -1.14551 -0.91331 0. H -1.46264 -0.54457 0.97049 H -1.25567 -1.98404 -0.10918 C -0.26753 -0.20535 -0.79471 H 0.32045 -0.72043 -1.5539 C -0.27243 1.20577 -0.79445 H 0.31199 1.72524 -1.55338 C -1.15557 1.90726 0.00041 H -1.46976 1.53597 0.97091 H -1.27276 2.97734 -0.1081 C -2.98465 -0.19926 -0.7634 H -2.81919 -0.75134 -1.68066 H -3.50999 -0.75679 0.00183 C -2.98875 1.18247 -0.76368 H -3.51827 1.73712 0.00082 H -2.82678 1.73498 -1.68136 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 = 300 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 -1.145511 -0.913313 0.000000 2 1 0 -1.462643 -0.544570 0.970488 3 1 0 -1.255667 -1.984042 -0.109177 4 6 0 -0.267534 -0.205350 -0.794714 5 1 0 0.320453 -0.720428 -1.553900 6 6 0 -0.272428 1.205767 -0.794454 7 1 0 0.311994 1.725235 -1.553381 8 6 0 -1.155569 1.907259 0.000405 9 1 0 -1.469761 1.535965 0.970914 10 1 0 -1.272765 2.977336 -0.108096 11 6 0 -2.984652 -0.199256 -0.763395 12 1 0 -2.819188 -0.751340 -1.680661 13 1 0 -3.509991 -0.756794 0.001829 14 6 0 -2.988753 1.182474 -0.763680 15 1 0 -3.518267 1.737122 0.000822 16 1 0 -2.826784 1.734977 -1.681364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081903 1.811241 0.000000 4 C 1.379719 2.158540 2.147117 0.000000 5 H 2.144962 3.095625 2.483566 1.089678 0.000000 6 C 2.425682 2.755959 3.407528 1.411126 2.153716 7 H 3.391054 3.830309 4.278086 2.153738 2.445678 8 C 2.820590 2.654585 3.894130 2.425683 3.391054 9 H 2.654576 2.080547 3.688209 2.755897 3.830256 10 H 3.894230 3.688254 4.961408 3.407554 4.278101 11 C 2.115441 2.332832 2.569601 2.717305 3.438057 12 H 2.377404 2.985223 2.536477 2.755711 3.142351 13 H 2.369656 2.274857 2.569132 3.384095 4.134479 14 C 2.893626 2.884273 3.668622 3.054841 3.898247 15 H 3.557355 3.220553 4.356434 3.869540 4.815858 16 H 3.559087 3.753603 4.332584 3.331783 3.993790 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379793 2.145023 0.000000 9 H 2.158509 3.095568 1.085571 0.000000 10 H 2.147142 2.483559 1.081930 1.811248 0.000000 11 C 3.054703 3.898156 2.892463 2.883351 3.667521 12 H 3.331909 3.994236 3.558337 3.752808 4.332137 13 H 3.868789 4.815259 3.555346 3.218448 4.354422 14 C 2.716599 3.437026 2.114167 2.332618 2.568255 15 H 3.383825 4.133593 2.368816 2.275504 2.567542 16 H 2.755251 3.141401 2.377181 2.985916 2.536455 11 12 13 14 15 11 C 0.000000 12 H 1.083306 0.000000 13 H 1.082773 1.818794 0.000000 14 C 1.381736 2.146915 2.149059 0.000000 15 H 2.149031 3.083592 2.493930 1.082812 0.000000 16 H 2.146822 2.486329 3.083640 1.083345 1.818764 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): 4.3990643 3.8661235 2.4555823 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 144.0465728532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205529 A.U. after 16 cycles NFock= 15 Conv=0.27D-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=5.76D-04 Max=5.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268584 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862489 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268321 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850801 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280284 0.000000 0.000000 15 H 0.000000 0.000000 0.862542 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268584 2 H 0.149219 3 H 0.134675 4 C -0.153773 5 H 0.137494 6 C -0.154017 7 H 0.137511 8 C -0.268321 9 H 0.149199 10 H 0.134651 11 C -0.280394 12 H 0.143870 13 H 0.137443 14 C -0.280284 15 H 0.137458 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015311 4 C -0.016278 6 C -0.016506 8 C 0.015529 11 C 0.000919 14 C 0.001025 APT charges: 1 1 C -0.268584 2 H 0.149219 3 H 0.134675 4 C -0.153773 5 H 0.137494 6 C -0.154017 7 H 0.137511 8 C -0.268321 9 H 0.149199 10 H 0.134651 11 C -0.280394 12 H 0.143870 13 H 0.137443 14 C -0.280284 15 H 0.137458 16 H 0.143851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015311 4 C -0.016278 6 C -0.016506 8 C 0.015529 11 C 0.000919 14 C 0.001025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0008 Z= 0.1478 Tot= 0.5516 N-N= 1.440465728532D+02 E-N=-2.461430528219D+02 KE=-2.102706166201D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.468 -0.018 60.151 -7.649 -0.030 24.972 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 0.000020090 0.000012175 -0.000003612 2 1 0.000005811 0.000000382 0.000003645 3 1 -0.000000109 -0.000001283 0.000000443 4 6 -0.000006845 -0.000019654 0.000010379 5 1 -0.000001687 -0.000000041 -0.000001164 6 6 -0.000014937 0.000021572 0.000015800 7 1 -0.000000998 -0.000000027 -0.000000554 8 6 0.000052685 -0.000000504 0.000000584 9 1 -0.000001398 0.000000087 0.000000926 10 1 0.000001553 0.000001303 -0.000001724 11 6 -0.000008681 0.000016649 -0.000005851 12 1 -0.000001806 0.000000272 -0.000002188 13 1 -0.000006366 -0.000002928 -0.000003331 14 6 -0.000038716 -0.000029886 -0.000015641 15 1 0.000001155 -0.000000048 0.000002836 16 1 0.000000249 0.000001930 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052685 RMS 0.000012902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 4 0 0 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 0.340818 -1.404657 0.509248 2 1 0 0.054309 -1.044567 1.493259 3 1 0 0.242719 -2.477014 0.401130 4 6 0 1.237694 -0.695652 -0.283191 5 1 0 1.829315 -1.219213 -1.033452 6 6 0 1.232841 0.703779 -0.282935 7 1 0 1.820841 1.231753 -1.032928 8 6 0 0.330770 1.406186 0.509636 9 1 0 0.047162 1.043757 1.493673 10 1 0 0.225677 2.477984 0.402225 11 6 0 -1.464844 -0.702653 -0.243142 12 1 0 -1.325620 -1.244861 -1.171154 13 1 0 -2.016606 -1.250316 0.511251 14 6 0 -1.468972 0.693676 -0.243410 15 1 0 -2.024895 1.238259 0.510226 16 1 0 -1.333176 1.236133 -1.171838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086292 0.000000 3 H 1.082249 1.811117 0.000000 4 C 1.391055 2.162849 2.152097 0.000000 5 H 2.151729 3.092801 2.481406 1.089506 0.000000 6 C 2.422553 2.756904 3.400843 1.399439 2.148710 7 H 3.394029 3.831956 4.278077 2.148733 2.450980 8 C 2.810861 2.655210 3.885714 2.422562 3.394036 9 H 2.655194 2.088336 3.691574 2.756838 3.831901 10 H 3.885821 3.691624 4.955027 3.400873 4.278094 11 C 2.078296 2.332342 2.545430 2.702844 3.426793 12 H 2.371982 3.007227 2.539679 2.767795 3.158044 13 H 2.362471 2.301164 2.573220 3.395476 4.144657 14 C 2.871381 2.891001 3.660408 3.042672 3.893842 15 H 3.547055 3.240484 4.353990 3.874791 4.824629 16 H 3.549940 3.772194 4.329565 3.336294 4.006148 6 7 8 9 10 6 C 0.000000 7 H 1.089490 0.000000 8 C 1.391142 2.151799 0.000000 9 H 2.162813 3.092733 1.086333 0.000000 10 H 2.152121 2.481392 1.082281 1.811114 0.000000 11 C 3.042555 3.893766 2.870211 2.890093 3.659346 12 H 3.336443 4.006612 3.549188 3.771419 4.329159 13 H 3.874032 4.824018 3.545022 3.238373 4.352004 14 C 2.702121 3.425745 2.076974 2.332097 2.544098 15 H 3.395235 4.143797 2.361644 2.301830 2.571703 16 H 2.767307 3.157077 2.371706 3.007871 2.539663 11 12 13 14 15 11 C 0.000000 12 H 1.083779 0.000000 13 H 1.083275 1.818785 0.000000 14 C 1.396335 2.153876 2.156043 0.000000 15 H 2.156006 3.079270 2.488589 1.083323 0.000000 16 H 2.153766 2.481006 3.079334 1.083827 1.818741 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): 4.4148778 3.9045955 2.4736075 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 144.1641414469 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 2.841025 -0.937591 0.971309 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111556388081 A.U. after 15 cycles NFock= 14 Conv=0.21D-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=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-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=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.29D-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 -0.015792320 0.003628093 -0.003210833 2 1 0.001156491 -0.000418969 0.000482346 3 1 -0.000259027 0.000202503 -0.000173508 4 6 0.002108873 0.005683014 -0.002597570 5 1 0.000440290 -0.000179738 0.000566455 6 6 0.002140024 -0.005664960 -0.002595146 7 1 0.000439765 0.000182577 0.000567345 8 6 -0.015751078 -0.003721168 -0.003220362 9 1 0.001145786 0.000427589 0.000478377 10 1 -0.000253519 -0.000203565 -0.000174625 11 6 0.014005028 -0.008093600 0.005643751 12 1 -0.000861445 0.000318411 -0.000225788 13 1 -0.000804702 0.000317140 -0.000484964 14 6 0.013937675 0.008170960 0.005647961 15 1 -0.000796710 -0.000326945 -0.000480685 16 1 -0.000855132 -0.000321342 -0.000222753 ------------------------------------------------------------------- Cartesian Forces: Max 0.015792320 RMS 0.005056099 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 = 0.000020173 at pt 45 Maximum DWI gradient std dev = 0.028435631 at pt 34 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 0.26131 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323511 -1.400679 0.505453 2 1 0 0.069185 -1.049581 1.501895 3 1 0 0.239773 -2.474757 0.398965 4 6 0 1.239950 -0.689477 -0.285988 5 1 0 1.835697 -1.221979 -1.026122 6 6 0 1.235138 0.697621 -0.285732 7 1 0 1.827215 1.234558 -1.025586 8 6 0 0.313515 1.402115 0.505835 9 1 0 0.061923 1.048889 1.502265 10 1 0 0.222816 2.475733 0.400055 11 6 0 -1.449379 -0.711278 -0.236879 12 1 0 -1.337073 -1.241569 -1.175639 13 1 0 -2.028543 -1.247057 0.505805 14 6 0 -1.453582 0.702378 -0.237139 15 1 0 -2.036771 1.234866 0.504832 16 1 0 -1.344574 1.232789 -1.176277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086669 0.000000 3 H 1.082588 1.810161 0.000000 4 C 1.404296 2.167232 2.157949 0.000000 5 H 2.159713 3.088877 2.479375 1.089161 0.000000 6 C 2.420723 2.758219 3.394635 1.387106 2.143295 7 H 3.398482 3.833553 4.278825 2.143314 2.456552 8 C 2.802811 2.657564 3.879046 2.420748 3.398500 9 H 2.657526 2.098483 3.696618 2.758172 3.833518 10 H 3.879151 3.696687 4.950519 3.394668 4.278836 11 C 2.041927 2.333200 2.523369 2.689865 3.416934 12 H 2.368317 3.030447 2.546875 2.781606 3.176352 13 H 2.357065 2.330591 2.581457 3.408941 4.156895 14 C 2.851728 2.900418 3.655991 3.032286 3.891658 15 H 3.537941 3.263110 4.353753 3.881417 4.834865 16 H 3.542016 3.792168 4.328677 3.341779 4.020268 6 7 8 9 10 6 C 0.000000 7 H 1.089147 0.000000 8 C 1.404379 2.159772 0.000000 9 H 2.167200 3.088813 1.086711 0.000000 10 H 2.157958 2.479327 1.082622 1.810149 0.000000 11 C 3.032163 3.891581 2.850587 2.899455 3.654990 12 H 3.341955 4.020752 3.541308 3.791379 4.328325 13 H 3.880711 4.834299 3.536007 3.261034 4.351892 14 C 2.689164 3.415918 2.040655 2.332885 2.522125 15 H 3.408668 4.156029 2.356230 2.331089 2.580013 16 H 2.781078 3.175368 2.368002 3.030947 2.546850 11 12 13 14 15 11 C 0.000000 12 H 1.084016 0.000000 13 H 1.083545 1.818080 0.000000 14 C 1.413662 2.161778 2.163988 0.000000 15 H 2.163941 3.073482 2.481936 1.083593 0.000000 16 H 2.161677 2.474369 3.073572 1.084066 1.818040 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): 4.4258989 3.9383338 2.4886539 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 144.2404222441 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000205 0.000000 0.000164 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107305540599 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.08D-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=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.62D-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 -0.032903781 0.007753340 -0.007406126 2 1 0.002357759 -0.000861644 0.001118838 3 1 -0.000496151 0.000406519 -0.000360982 4 6 0.003995582 0.010458865 -0.005160024 5 1 0.001042226 -0.000449006 0.001252058 6 6 0.004068666 -0.010428316 -0.005163377 7 1 0.001039742 0.000455513 0.001252722 8 6 -0.032849720 -0.007952622 -0.007428075 9 1 0.002347185 0.000878391 0.001116477 10 1 -0.000485980 -0.000407436 -0.000359413 11 6 0.029511313 -0.016163633 0.012058459 12 1 -0.001763712 0.000631904 -0.000543488 13 1 -0.001759922 0.000637376 -0.000960275 14 6 0.029409954 0.016335748 0.012082805 15 1 -0.001757836 -0.000653336 -0.000960001 16 1 -0.001755324 -0.000641664 -0.000539597 ------------------------------------------------------------------- Cartesian Forces: Max 0.032903781 RMS 0.010500789 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 = 0.000013443 at pt 17 Maximum DWI gradient std dev = 0.010506284 at pt 26 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52259 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306119 -1.396635 0.501431 2 1 0 0.083723 -1.054849 1.509442 3 1 0 0.236708 -2.472415 0.396725 4 6 0 1.242033 -0.684110 -0.288715 5 1 0 1.842641 -1.225021 -1.018099 6 6 0 1.237259 0.692270 -0.288460 7 1 0 1.834141 1.237644 -1.017560 8 6 0 0.296152 1.397965 0.501802 9 1 0 0.076398 1.054260 1.509792 10 1 0 0.219811 2.473385 0.397825 11 6 0 -1.433751 -0.719754 -0.230454 12 1 0 -1.347979 -1.237749 -1.179459 13 1 0 -2.039951 -1.243231 0.500150 14 6 0 -1.438008 0.710946 -0.230702 15 1 0 -2.048169 1.230939 0.499173 16 1 0 -1.355427 1.228907 -1.180072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087366 0.000000 3 H 1.083090 1.808600 0.000000 4 C 1.417024 2.170829 2.162993 0.000000 5 H 2.167791 3.084025 2.477244 1.088722 0.000000 6 C 2.419602 2.759624 3.389073 1.376389 2.138894 7 H 3.403176 3.834739 4.279781 2.138912 2.462680 8 C 2.794618 2.660219 3.872262 2.419638 3.403203 9 H 2.660159 2.109122 3.701628 2.759576 3.834706 10 H 3.872368 3.701709 4.945829 3.389108 4.279793 11 C 2.005236 2.332864 2.501121 2.676656 3.407407 12 H 2.363615 3.051788 2.553426 2.794299 3.194722 13 H 2.351081 2.358845 2.589356 3.421454 4.168924 14 C 2.831942 2.908917 3.651318 3.021948 3.889810 15 H 3.528005 3.284879 4.352698 3.887623 4.844817 16 H 3.532939 3.810535 4.326772 3.346782 4.034307 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 C 1.417111 2.167850 0.000000 9 H 2.170794 3.083958 1.087414 0.000000 10 H 2.162997 2.477182 1.083128 1.808578 0.000000 11 C 3.021833 3.889738 2.830812 2.907943 3.650362 12 H 3.346985 4.034807 3.532251 3.809754 4.326466 13 H 3.886924 4.844251 3.526088 3.282800 4.350888 14 C 2.675956 3.406393 2.003963 2.332512 2.499921 15 H 3.421194 4.168075 2.350264 2.359312 2.587987 16 H 2.793738 3.193717 2.363259 3.052211 2.553402 11 12 13 14 15 11 C 0.000000 12 H 1.084567 0.000000 13 H 1.084107 1.816574 0.000000 14 C 1.430707 2.169253 2.171472 0.000000 15 H 2.171421 3.066348 2.474183 1.084162 0.000000 16 H 2.169144 2.466667 3.066461 1.084622 1.816524 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): 4.4371469 3.9731745 2.5035481 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 144.3268069997 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100388483523 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.34D-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=2.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.82D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.046291959 0.011279618 -0.011325915 2 1 0.003178863 -0.001223333 0.001422071 3 1 -0.000739373 0.000571672 -0.000533750 4 6 0.004934220 0.012428391 -0.006878003 5 1 0.001587562 -0.000709469 0.001895857 6 6 0.005020365 -0.012389408 -0.006883197 7 1 0.001582985 0.000719468 0.001896334 8 6 -0.046213645 -0.011561415 -0.011355134 9 1 0.003165006 0.001245627 0.001417813 10 1 -0.000725958 -0.000573504 -0.000531118 11 6 0.042006562 -0.021811691 0.017423862 12 1 -0.002322664 0.000957533 -0.000668365 13 1 -0.002372200 0.000966448 -0.001336646 14 6 0.041869156 0.022058777 0.017457491 15 1 -0.002369081 -0.000987978 -0.001338455 16 1 -0.002309840 -0.000970735 -0.000662846 ------------------------------------------------------------------- Cartesian Forces: Max 0.046291959 RMS 0.014726796 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 = 0.000021091 at pt 28 Maximum DWI gradient std dev = 0.006508558 at pt 24 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78388 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288633 -1.392315 0.496956 2 1 0 0.097519 -1.060224 1.515724 3 1 0 0.233157 -2.469855 0.394214 4 6 0 1.243765 -0.679753 -0.291240 5 1 0 1.850038 -1.228395 -1.009319 6 6 0 1.239021 0.687927 -0.290987 7 1 0 1.841515 1.241064 -1.008779 8 6 0 0.278696 1.393539 0.497317 9 1 0 0.090133 1.059730 1.516055 10 1 0 0.216320 2.470816 0.395327 11 6 0 -1.417770 -0.727779 -0.223780 12 1 0 -1.357932 -1.233403 -1.182423 13 1 0 -2.050402 -1.238865 0.494423 14 6 0 -1.422079 0.719065 -0.224015 15 1 0 -2.058606 1.226478 0.493438 16 1 0 -1.365321 1.224503 -1.183011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088438 0.000000 3 H 1.083848 1.806445 0.000000 4 C 1.428732 2.173421 2.166943 0.000000 5 H 2.175712 3.078222 2.474961 1.088216 0.000000 6 C 2.418987 2.761026 3.384206 1.367688 2.135798 7 H 3.407839 3.835436 4.280902 2.135815 2.469474 8 C 2.785872 2.662880 3.865038 2.419033 3.407874 9 H 2.662797 2.119966 3.706339 2.760975 3.835400 10 H 3.865144 3.706433 4.940700 3.384243 4.280914 11 C 1.967963 2.330771 2.478367 2.662823 3.397979 12 H 2.357274 3.070558 2.558546 2.805273 3.212640 13 H 2.344064 2.385065 2.596155 3.432405 4.180285 14 C 2.811451 2.915774 3.645713 3.011301 3.887937 15 H 3.516762 3.304989 4.350276 3.892953 4.854089 16 H 3.522157 3.826624 4.323315 3.350936 4.047890 6 7 8 9 10 6 C 0.000000 7 H 1.088203 0.000000 8 C 1.428823 2.175770 0.000000 9 H 2.173380 3.078150 1.088491 0.000000 10 H 2.166942 2.474886 1.083890 1.806411 0.000000 11 C 3.011192 3.887867 2.810333 2.914787 3.644798 12 H 3.351168 4.048407 3.521491 3.825850 4.323054 13 H 3.892261 4.853523 3.514862 3.302901 4.348514 14 C 2.662124 3.396967 1.966691 2.330383 2.477210 15 H 3.432157 4.179451 2.343268 2.385504 2.594858 16 H 2.804677 3.211609 2.356877 3.070904 2.558521 11 12 13 14 15 11 C 0.000000 12 H 1.085464 0.000000 13 H 1.085010 1.814210 0.000000 14 C 1.446850 2.175957 2.178172 0.000000 15 H 2.178117 3.057853 2.465357 1.085068 0.000000 16 H 2.175841 2.457917 3.057990 1.085524 1.814147 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): 4.4498173 4.0104386 2.5189067 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 144.4344157352 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916156411050E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 -0.054851777 0.014076228 -0.014743698 2 1 0.003512465 -0.001445156 0.001371802 3 1 -0.001011711 0.000719308 -0.000702953 4 6 0.004764124 0.011866519 -0.007524347 5 1 0.001978921 -0.000920595 0.002426877 6 6 0.004845144 -0.011826938 -0.007530226 7 1 0.001972559 0.000933059 0.002427077 8 6 -0.054744569 -0.014406334 -0.014775668 9 1 0.003495787 0.001469311 0.001366807 10 1 -0.000995940 -0.000722444 -0.000699818 11 6 0.050578296 -0.024322895 0.021311889 12 1 -0.002459272 0.001245744 -0.000580859 13 1 -0.002531124 0.001258350 -0.001559375 14 6 0.050416262 0.024617054 0.021348865 15 1 -0.002526365 -0.001281880 -0.001561829 16 1 -0.002442800 -0.001259331 -0.000574542 ------------------------------------------------------------------- Cartesian Forces: Max 0.054851777 RMS 0.017434037 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 = 0.000018837 at pt 45 Maximum DWI gradient std dev = 0.004533475 at pt 35 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 = 1.04516 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271101 -1.387709 0.492007 2 1 0 0.110271 -1.065589 1.520625 3 1 0 0.228973 -2.467058 0.391366 4 6 0 1.245112 -0.676325 -0.293542 5 1 0 1.857757 -1.232068 -0.999793 6 6 0 1.240391 0.684511 -0.293291 7 1 0 1.849208 1.244785 -0.999252 8 6 0 0.261202 1.388829 0.492358 9 1 0 0.102822 1.065182 1.520936 10 1 0 0.212196 2.468005 0.392491 11 6 0 -1.401457 -0.735277 -0.216856 12 1 0 -1.366654 -1.228576 -1.184436 13 1 0 -2.059583 -1.234009 0.488770 14 6 0 -1.405818 0.726657 -0.217081 15 1 0 -2.067768 1.221536 0.487775 16 1 0 -1.373980 1.219629 -1.185000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089809 0.000000 3 H 1.084849 1.803726 0.000000 4 C 1.439393 2.174992 2.169876 0.000000 5 H 2.183384 3.071470 2.472541 1.087646 0.000000 6 C 2.418742 2.762302 3.379957 1.360844 2.133907 7 H 3.412375 3.835559 4.282145 2.133923 2.476868 8 C 2.776556 2.665386 3.857344 2.418797 3.412419 9 H 2.665275 2.130785 3.710602 2.762247 3.835522 10 H 3.857448 3.710710 4.935092 3.379996 4.282157 11 C 1.930183 2.326644 2.455057 2.648336 3.388549 12 H 2.349048 3.086297 2.561839 2.814249 3.229695 13 H 2.335749 2.408601 2.601420 3.441516 4.190629 14 C 2.790234 2.920667 3.639033 3.000272 3.885892 15 H 3.504068 3.322887 4.346268 3.897115 4.862384 16 H 3.509538 3.840004 4.318107 3.353950 4.060694 6 7 8 9 10 6 C 0.000000 7 H 1.087634 0.000000 8 C 1.439486 2.183441 0.000000 9 H 2.174947 3.071396 1.089865 0.000000 10 H 2.169870 2.472453 1.084895 1.803681 0.000000 11 C 3.000167 3.885822 2.789130 2.919663 3.638159 12 H 3.354210 4.061229 3.508898 3.839235 4.317891 13 H 3.896430 4.861819 3.502190 3.320790 4.344555 14 C 2.647641 3.387542 1.928920 2.326220 2.453944 15 H 3.441275 4.189808 2.334975 2.409010 2.600192 16 H 2.813615 3.228634 2.348612 3.086566 2.561811 11 12 13 14 15 11 C 0.000000 12 H 1.086630 0.000000 13 H 1.086173 1.811021 0.000000 14 C 1.461940 2.181798 2.183997 0.000000 15 H 2.183940 3.048098 2.455559 1.086235 0.000000 16 H 2.181677 2.448215 3.048261 1.086693 1.810945 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): 4.4642760 4.0504356 2.5348878 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 144.5669851114 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817386269424E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-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=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.90D-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 -0.059583801 0.016160022 -0.017587886 2 1 0.003474519 -0.001544611 0.001108261 3 1 -0.001292869 0.000842963 -0.000865177 4 6 0.003884824 0.010048771 -0.007429450 5 1 0.002223894 -0.001077908 0.002844255 6 6 0.003952592 -0.010013926 -0.007435653 7 1 0.002216198 0.001091850 0.002844098 8 6 -0.059446334 -0.016511550 -0.017617988 9 1 0.003456177 0.001568147 0.001103118 10 1 -0.001275443 -0.000847518 -0.000861849 11 6 0.055920113 -0.024562790 0.023937211 12 1 -0.002286894 0.001471751 -0.000369446 13 1 -0.002361751 0.001486406 -0.001638581 14 6 0.055742118 0.024881733 0.023973052 15 1 -0.002355301 -0.001509524 -0.001641046 16 1 -0.002268042 -0.001483816 -0.000362918 ------------------------------------------------------------------- Cartesian Forces: Max 0.059583801 RMS 0.018977150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014014 at pt 45 Maximum DWI gradient std dev = 0.003306320 at pt 35 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30644 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253579 -1.382846 0.486591 2 1 0 0.121765 -1.070858 1.524119 3 1 0 0.224073 -2.464031 0.388135 4 6 0 1.246071 -0.673690 -0.295622 5 1 0 1.865690 -1.235998 -0.989523 6 6 0 1.241368 0.681885 -0.295373 7 1 0 1.857114 1.248765 -0.988984 8 6 0 0.243723 1.383864 0.486934 9 1 0 0.114252 1.070528 1.524413 10 1 0 0.207358 2.464960 0.389271 11 6 0 -1.384859 -0.742217 -0.209701 12 1 0 -1.373959 -1.223332 -1.185484 13 1 0 -2.067297 -1.228737 0.483334 14 6 0 -1.389273 0.733690 -0.209916 15 1 0 -2.075459 1.216187 0.482331 16 1 0 -1.381218 1.214347 -1.186025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091410 0.000000 3 H 1.086059 1.800516 0.000000 4 C 1.449069 2.175607 2.171940 0.000000 5 H 2.190749 3.063812 2.470003 1.087022 0.000000 6 C 2.418741 2.763362 3.376219 1.355583 2.133049 7 H 3.416727 3.835071 4.283471 2.133063 2.484778 8 C 2.766727 2.667636 3.849213 2.418806 3.416779 9 H 2.667495 2.141399 3.714336 2.763302 3.835032 10 H 3.849314 3.714460 4.929019 3.376260 4.283483 11 C 1.892011 2.320356 2.431196 2.633225 3.379055 12 H 2.338837 3.098772 2.563067 2.821085 3.245595 13 H 2.325989 2.429023 2.604878 3.448661 4.199732 14 C 2.768358 2.923441 3.631249 2.988830 3.883586 15 H 3.489900 3.338216 4.340590 3.899924 4.869520 16 H 3.495084 3.850454 4.311078 3.355615 4.072495 6 7 8 9 10 6 C 0.000000 7 H 1.087010 0.000000 8 C 1.449164 2.190802 0.000000 9 H 2.175558 3.063739 1.091468 0.000000 10 H 2.171928 2.469901 1.086108 1.800460 0.000000 11 C 2.988725 3.883514 2.767273 2.922419 3.630414 12 H 3.355903 4.073046 3.494474 3.849689 4.310906 13 H 3.899247 4.868956 3.488052 3.336109 4.338929 14 C 2.632538 3.378058 1.890767 2.319902 2.430134 15 H 3.448426 4.198923 2.325240 2.429400 2.603718 16 H 2.820414 3.244504 2.338368 3.098966 2.563038 11 12 13 14 15 11 C 0.000000 12 H 1.087999 0.000000 13 H 1.087530 1.807125 0.000000 14 C 1.475913 2.186756 2.188934 0.000000 15 H 2.188876 3.037262 2.444937 1.087594 0.000000 16 H 2.186633 2.437689 3.037453 1.088065 1.807038 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): 4.4807042 4.0932632 2.5515578 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 144.7262441248 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000017 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712940364593E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-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=5.73D-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=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.28D-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 -0.061555708 0.017541077 -0.019804958 2 1 0.003199586 -0.001556010 0.000750382 3 1 -0.001557210 0.000934205 -0.001014135 4 6 0.002687693 0.007944176 -0.006934484 5 1 0.002352643 -0.001184959 0.003165076 6 6 0.002741180 -0.007916591 -0.006941000 7 1 0.002344074 0.001199580 0.003164504 8 6 -0.061388428 -0.017894712 -0.019829284 9 1 0.003180733 0.001577437 0.000745628 10 1 -0.001538711 -0.000940057 -0.001010785 11 6 0.058779155 -0.023453226 0.025553465 12 1 -0.001930830 0.001631741 -0.000112021 13 1 -0.002000498 0.001644604 -0.001604509 14 6 0.058589924 0.023779947 0.025584531 15 1 -0.001992717 -0.001665878 -0.001606630 16 1 -0.001910885 -0.001641333 -0.000105781 ------------------------------------------------------------------- Cartesian Forces: Max 0.061555708 RMS 0.019695011 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 = 0.000010195 at pt 45 Maximum DWI gradient std dev = 0.002477349 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56772 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236113 -1.377771 0.480734 2 1 0 0.131881 -1.075977 1.526262 3 1 0 0.218428 -2.460804 0.384486 4 6 0 1.246656 -0.671691 -0.297492 5 1 0 1.873764 -1.240145 -0.978497 6 6 0 1.241967 0.679892 -0.297244 7 1 0 1.865157 1.252963 -0.977960 8 6 0 0.226308 1.378690 0.481072 9 1 0 0.124306 1.075715 1.526540 10 1 0 0.201776 2.461712 0.385634 11 6 0 -1.368035 -0.748601 -0.202336 12 1 0 -1.379759 -1.217733 -1.185615 13 1 0 -2.073462 -1.223125 0.478240 14 6 0 -1.372503 0.740166 -0.202543 15 1 0 -2.081597 1.210506 0.477231 16 1 0 -1.386951 1.208720 -1.186135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093193 0.000000 3 H 1.087445 1.796910 0.000000 4 C 1.457869 2.175373 2.173309 0.000000 5 H 2.197771 3.055311 2.467360 1.086358 0.000000 6 C 2.418878 2.764153 3.372886 1.351591 2.133030 7 H 3.420867 3.833971 4.284861 2.133043 2.493123 8 C 2.756478 2.669593 3.840716 2.418953 3.420928 9 H 2.669420 2.151706 3.717541 2.764089 3.833930 10 H 3.840814 3.717682 4.922544 3.372929 4.284874 11 C 1.853572 2.311920 2.406837 2.617552 3.369466 12 H 2.326665 3.107962 2.562156 2.825771 3.260185 13 H 2.314748 2.446128 2.606415 3.453842 4.207489 14 C 2.745937 2.924092 3.622412 2.976970 3.880977 15 H 3.474330 3.350814 4.333270 3.901298 4.875419 16 H 3.478897 3.857952 4.302267 3.355819 4.083175 6 7 8 9 10 6 C 0.000000 7 H 1.086347 0.000000 8 C 1.457963 2.197819 0.000000 9 H 2.175323 3.055241 1.093253 0.000000 10 H 2.173293 2.467245 1.087496 1.796846 0.000000 11 C 2.976862 3.880899 2.744876 2.923050 3.621619 12 H 3.356133 4.083741 3.478320 3.857188 4.302138 13 H 3.900630 4.874859 3.472519 3.348699 4.331663 14 C 2.616879 3.368482 1.852361 2.311441 2.405832 15 H 3.453612 4.206691 2.314028 2.446472 2.605321 16 H 2.825065 3.259064 2.326172 3.108086 2.562128 11 12 13 14 15 11 C 0.000000 12 H 1.089523 0.000000 13 H 1.089029 1.802683 0.000000 14 C 1.488773 2.190857 2.193016 0.000000 15 H 2.192962 3.025555 2.433645 1.089095 0.000000 16 H 2.190736 2.426464 3.025775 1.089589 1.802588 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): 4.4991395 4.1388777 2.5689165 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 144.9123652221 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606617606611E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=1.74D-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=4.91D-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=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 -0.061458947 0.018233658 -0.021362208 2 1 0.002790815 -0.001510043 0.000374835 3 1 -0.001783771 0.000987954 -0.001145300 4 6 0.001417127 0.006025425 -0.006252608 5 1 0.002392470 -0.001246955 0.003404315 6 6 0.001458696 -0.006005801 -0.006259507 7 1 0.002383477 0.001261629 0.003403277 8 6 -0.061263445 -0.018575071 -0.021377470 9 1 0.002772468 0.001528610 0.000370915 10 1 -0.001764698 -0.000994822 -0.001142008 11 6 0.059648450 -0.021586828 0.026325810 12 1 -0.001486947 0.001730522 0.000140660 13 1 -0.001548724 0.001735902 -0.001487231 14 6 0.059450263 0.021907862 0.026349112 15 1 -0.001540170 -0.001754640 -0.001488826 16 1 -0.001467063 -0.001737402 0.000146235 ------------------------------------------------------------------- Cartesian Forces: Max 0.061458947 RMS 0.019788602 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= -0.0038955015 Current lowest Hessian eigenvalue = 0.0003059949 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007939 at pt 45 Maximum DWI gradient std dev = 0.001968290 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82901 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218744 -1.372540 0.474470 2 1 0 0.140588 -1.080937 1.527155 3 1 0 0.212042 -2.457422 0.380389 4 6 0 1.246888 -0.670180 -0.299171 5 1 0 1.881937 -1.244481 -0.966674 6 6 0 1.242209 0.678387 -0.298926 7 1 0 1.873299 1.257347 -0.966142 8 6 0 0.209000 1.373365 0.474805 9 1 0 0.132953 1.080733 1.527421 10 1 0 0.195455 2.458306 0.381548 11 6 0 -1.351040 -0.754449 -0.194785 12 1 0 -1.384051 -1.211827 -1.184916 13 1 0 -2.078081 -1.217240 0.473584 14 6 0 -1.355566 0.746104 -0.194986 15 1 0 -2.086187 1.204561 0.472571 16 1 0 -1.391178 1.202794 -1.185419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095120 0.000000 3 H 1.088974 1.793011 0.000000 4 C 1.465915 2.174416 2.174153 0.000000 5 H 2.204428 3.046018 2.464621 1.085665 0.000000 6 C 2.419074 2.764662 3.369868 1.348575 2.133673 7 H 3.424795 3.832283 4.286308 2.133684 2.501843 8 C 2.745922 2.671276 3.831951 2.419158 3.424864 9 H 2.671070 2.161684 3.720280 2.764595 3.832241 10 H 3.832044 3.720439 4.915757 3.369913 4.286322 11 C 1.814983 2.301440 2.382052 2.601389 3.359775 12 H 2.312649 3.113999 2.559141 2.828386 3.273435 13 H 2.302070 2.459895 2.606032 3.457143 4.213885 14 C 2.723101 2.922726 3.612621 2.964706 3.878061 15 H 3.457479 3.360681 4.324405 3.901234 4.880086 16 H 3.461131 3.862615 4.291765 3.354528 4.092711 6 7 8 9 10 6 C 0.000000 7 H 1.085656 0.000000 8 C 1.466006 2.204468 0.000000 9 H 2.174367 3.045956 1.095179 0.000000 10 H 2.174132 2.464494 1.089026 1.792941 0.000000 11 C 2.964591 3.877974 2.722069 2.921664 3.611869 12 H 3.354866 4.093289 3.460592 3.861852 4.291681 13 H 3.900576 4.879529 3.455716 3.358560 4.322855 14 C 2.600735 3.358813 1.813820 2.300946 2.381112 15 H 3.456918 4.213100 2.301387 2.460208 2.605006 16 H 2.827649 3.272288 2.312143 3.114060 2.559121 11 12 13 14 15 11 C 0.000000 12 H 1.091167 0.000000 13 H 1.090633 1.797868 0.000000 14 C 1.500559 2.194143 2.196300 0.000000 15 H 2.196252 3.013169 2.421814 1.090698 0.000000 16 H 2.194029 2.414631 3.013418 1.091233 1.797768 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): 4.5195192 4.1871569 2.5869184 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 145.1245301394 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501370444754E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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=1.06D-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=4.21D-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=9.33D-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 -0.059666993 0.018248471 -0.022232839 2 1 0.002320781 -0.001430710 0.000027423 3 1 -0.001957033 0.001001132 -0.001255699 4 6 0.000207662 0.004449537 -0.005496399 5 1 0.002363944 -0.001268832 0.003570709 6 6 0.000240806 -0.004437537 -0.005503708 7 1 0.002354966 0.001283061 0.003569170 8 6 -0.059445963 -0.018566239 -0.022236371 9 1 0.002303777 0.001446172 0.000024671 10 1 -0.001937838 -0.001008630 -0.001252501 11 6 0.058795891 -0.019285936 0.026338058 12 1 -0.001023151 0.001775339 0.000358509 13 1 -0.001075735 0.001766282 -0.001312191 14 6 0.058590203 0.019589867 0.026351275 15 1 -0.001067025 -0.001782310 -0.001313200 16 1 -0.001004292 -0.001779668 0.000363095 ------------------------------------------------------------------- Cartesian Forces: Max 0.059666993 RMS 0.019355356 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 = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001661284 at pt 47 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09030 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201510 -1.367215 0.467827 2 1 0 0.147919 -1.085770 1.526919 3 1 0 0.204928 -2.453942 0.375795 4 6 0 1.246786 -0.669035 -0.300681 5 1 0 1.890211 -1.248988 -0.953969 6 6 0 1.242116 0.677244 -0.300438 7 1 0 1.881542 1.261904 -0.953443 8 6 0 0.191834 1.367950 0.468163 9 1 0 0.140228 1.085615 1.527176 10 1 0 0.188408 2.454799 0.376965 11 6 0 -1.333925 -0.759783 -0.187066 12 1 0 -1.386894 -1.205627 -1.183492 13 1 0 -2.081215 -1.211126 0.469438 14 6 0 -1.338513 0.751524 -0.187265 15 1 0 -2.089292 1.198394 0.468422 16 1 0 -1.393957 1.196582 -1.183980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097159 0.000000 3 H 1.090622 1.788918 0.000000 4 C 1.473316 2.172854 2.174621 0.000000 5 H 2.210700 3.035955 2.461781 1.084955 0.000000 6 C 2.419278 2.764908 3.367102 1.346287 2.134831 7 H 3.428525 3.830042 4.287823 2.134840 2.510908 8 C 2.735183 2.672758 3.823030 2.419371 3.428602 9 H 2.672519 2.171399 3.722678 2.764838 3.830000 10 H 3.823117 3.722857 4.908768 3.367151 4.287838 11 C 1.776350 2.289077 2.356917 2.584804 3.350003 12 H 2.296953 3.117105 2.554127 2.829056 3.285419 13 H 2.288056 2.470429 2.603807 3.458690 4.218975 14 C 2.699977 2.919513 3.601980 2.952054 3.874861 15 H 3.439495 3.367927 4.314114 3.899772 4.883577 16 H 3.441953 3.864646 4.279680 3.351756 4.101156 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 C 1.473402 2.210729 0.000000 9 H 2.172809 3.035906 1.097217 0.000000 10 H 2.174598 2.461643 1.090674 1.788846 0.000000 11 C 2.951929 3.874762 2.698983 2.918432 3.601273 12 H 3.352116 4.101745 3.441460 3.863886 4.279641 13 H 3.899125 4.883023 3.437788 3.365804 4.312626 14 C 2.584177 3.349070 1.775254 2.288580 2.356054 15 H 3.458471 4.218205 2.287419 2.470716 2.602852 16 H 2.828293 3.284252 2.296449 3.117115 2.554122 11 12 13 14 15 11 C 0.000000 12 H 1.092909 0.000000 13 H 1.092314 1.792844 0.000000 14 C 1.511314 2.196645 2.198831 0.000000 15 H 2.198795 3.000250 2.409533 1.092377 0.000000 16 H 2.196544 2.402220 3.000528 1.092973 1.792742 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): 4.5417257 4.2379533 2.6054916 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 145.3614420621 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399786824863E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-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=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056341705 0.017581736 -0.022382352 2 1 0.001839815 -0.001336140 -0.000265206 3 1 -0.002065420 0.000971498 -0.001343245 4 6 -0.000866243 0.003222080 -0.004719196 5 1 0.002281534 -0.001253926 0.003667018 6 6 -0.000837997 -0.003216767 -0.004726844 7 1 0.002273002 0.001267304 0.003664961 8 6 -0.056099421 -0.017866119 -0.022372266 9 1 0.001824803 0.001348594 -0.000266571 10 1 -0.002046542 -0.000979190 -0.001340159 11 6 0.056326917 -0.016705385 0.025614802 12 1 -0.000586788 0.001772732 0.000524609 13 1 -0.000628133 0.001741846 -0.001099782 14 6 0.056115747 0.016982133 0.025616412 15 1 -0.000619859 -0.001755349 -0.001100220 16 1 -0.000569708 -0.001775046 0.000528039 ------------------------------------------------------------------- Cartesian Forces: Max 0.056341705 RMS 0.018428516 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489367 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35160 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184444 -1.361864 0.460827 2 1 0 0.153952 -1.090559 1.525675 3 1 0 0.197084 -2.450425 0.370622 4 6 0 1.246364 -0.668158 -0.302041 5 1 0 1.898634 -1.253672 -0.940226 6 6 0 1.241703 0.676368 -0.301800 7 1 0 1.889934 1.266637 -0.939709 8 6 0 0.174847 1.362516 0.461168 9 1 0 0.146209 1.090446 1.525929 10 1 0 0.180635 2.451254 0.371803 11 6 0 -1.316736 -0.764614 -0.179192 12 1 0 -1.388383 -1.199115 -1.181448 13 1 0 -2.082957 -1.204798 0.465856 14 6 0 -1.321391 0.756438 -0.179393 15 1 0 -2.091004 1.192019 0.464839 16 1 0 -1.395387 1.190063 -1.181924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099290 0.000000 3 H 1.092365 1.784725 0.000000 4 C 1.480158 2.170790 2.174842 0.000000 5 H 2.216552 3.025093 2.458823 1.084234 0.000000 6 C 2.419460 2.764940 3.364552 1.344534 2.136399 7 H 3.432086 3.827286 4.289435 2.136407 2.520324 8 C 2.724397 2.674170 3.814080 2.419561 3.432169 9 H 2.673898 2.181018 3.724928 2.764869 3.827244 10 H 3.814159 3.725126 4.901706 3.364607 4.289454 11 C 1.737779 2.275024 2.331503 2.567855 3.340203 12 H 2.279767 3.117547 2.547235 2.827926 3.296308 13 H 2.272840 2.477908 2.599854 3.458616 4.222857 14 C 2.676682 2.914668 3.590578 2.939027 3.871430 15 H 3.420526 3.372738 4.302513 3.896972 4.885982 16 H 3.421525 3.864296 4.266089 3.347541 4.108629 6 7 8 9 10 6 C 0.000000 7 H 1.084227 0.000000 8 C 1.480237 2.216567 0.000000 9 H 2.170751 3.025060 1.099344 0.000000 10 H 2.174817 2.458676 1.092415 1.784654 0.000000 11 C 2.938890 3.871317 2.675736 2.913571 3.589920 12 H 3.347920 4.109225 3.421085 3.863541 4.266098 13 H 3.896337 4.885433 3.418888 3.370620 4.301093 14 C 2.567264 3.339309 1.736772 2.274541 2.330729 15 H 3.458406 4.222107 2.272260 2.478175 2.598975 16 H 2.827144 3.295127 2.279282 3.117517 2.547256 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 H 1.094049 1.787757 0.000000 14 C 1.521059 2.198360 2.200630 0.000000 15 H 2.200609 2.986881 2.396830 1.094107 0.000000 16 H 2.198277 2.389188 2.987188 1.094794 1.787657 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): 4.5656165 4.2911270 2.6245483 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 145.6216495918 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304386140346E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.22D-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=9.09D-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 -0.051508988 0.016209935 -0.021762174 2 1 0.001383200 -0.001239992 -0.000487749 3 1 -0.002099381 0.000896838 -0.001406171 4 6 -0.001757329 0.002290630 -0.003941210 5 1 0.002154864 -0.001203220 0.003690229 6 6 -0.001730865 -0.002290672 -0.003949001 7 1 0.002147222 0.001215404 0.003687661 8 6 -0.051252265 -0.016452344 -0.021737735 9 1 0.001370635 0.001249760 -0.000487631 10 1 -0.002081292 -0.000904273 -0.001403222 11 6 0.052231320 -0.013904837 0.024138574 12 1 -0.000211128 0.001726740 0.000629751 13 1 -0.000237804 0.001666923 -0.000865779 14 6 0.052018656 0.014145163 0.024128213 15 1 -0.000230478 -0.001678311 -0.000865703 16 1 -0.000196365 -0.001727742 0.000631950 ------------------------------------------------------------------- Cartesian Forces: Max 0.052231320 RMS 0.017001644 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431417 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61291 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167591 -1.356573 0.453472 2 1 0 0.158803 -1.095455 1.523529 3 1 0 0.188476 -2.446951 0.364718 4 6 0 1.245626 -0.667476 -0.303267 5 1 0 1.907322 -1.258556 -0.925175 6 6 0 1.240974 0.675685 -0.303029 7 1 0 1.898592 1.271569 -0.924669 8 6 0 0.158084 1.357148 0.453825 9 1 0 0.151014 1.095377 1.523785 10 1 0 0.172099 2.447751 0.365911 11 6 0 -1.299517 -0.768930 -0.171168 12 1 0 -1.388634 -1.192218 -1.178883 13 1 0 -2.083407 -1.198236 0.462895 14 6 0 -1.304245 0.760830 -0.171375 15 1 0 -2.091427 1.185412 0.461879 16 1 0 -1.395582 1.183163 -1.179352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101490 0.000000 3 H 1.094184 1.780524 0.000000 4 C 1.486496 2.168302 2.174926 0.000000 5 H 2.221923 3.013315 2.455715 1.083507 0.000000 6 C 2.419611 2.764840 3.362216 1.343169 2.138310 7 H 3.435516 3.824047 4.291201 2.138317 2.530140 8 C 2.713738 2.675729 3.805265 2.419719 3.435605 9 H 2.675426 2.190846 3.727322 2.764769 3.824006 10 H 3.805334 3.727541 4.894730 3.362276 4.291225 11 C 1.699384 2.259494 2.305873 2.550587 3.330477 12 H 2.261290 3.115598 2.538570 2.825134 3.306372 13 H 2.256579 2.482542 2.594298 3.457046 4.225671 14 C 2.653325 2.908436 3.578474 2.925627 3.867854 15 H 3.400724 3.375351 4.289693 3.892887 4.887422 16 H 3.399983 3.861836 4.251015 3.341911 4.115310 6 7 8 9 10 6 C 0.000000 7 H 1.083501 0.000000 8 C 1.486564 2.221922 0.000000 9 H 2.168272 3.013304 1.101539 0.000000 10 H 2.174901 2.455561 1.094230 1.780458 0.000000 11 C 2.925473 3.867726 2.652438 2.907327 3.577869 12 H 3.342308 4.115911 3.399609 3.861091 4.251076 13 H 3.892265 4.886879 3.399169 3.373246 4.288348 14 C 2.550044 3.329635 1.698492 2.259041 2.305205 15 H 3.456849 4.224949 2.256072 2.482800 2.593504 16 H 2.824342 3.305188 2.260844 3.115544 2.538631 11 12 13 14 15 11 C 0.000000 12 H 1.096633 0.000000 13 H 1.095820 1.782745 0.000000 14 C 1.529768 2.199225 2.201666 0.000000 15 H 2.201664 2.973070 2.383662 1.095873 0.000000 16 H 2.199166 2.375391 2.973405 1.096688 1.782651 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): 4.5910371 4.3465645 2.6439816 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 145.9037046954 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217797535948E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=2.98D-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=5.72D-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=7.82D-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 -0.045109678 0.014089819 -0.020309107 2 1 0.000976340 -0.001152813 -0.000630971 3 1 -0.002049225 0.000774598 -0.001442469 4 6 -0.002424301 0.001588878 -0.003162950 5 1 0.001989274 -0.001114267 0.003630658 6 6 -0.002397098 -0.001592603 -0.003170553 7 1 0.001982989 0.001124962 0.003627627 8 6 -0.044849334 -0.014282861 -0.020271332 9 1 0.000966466 0.001160367 -0.000629419 10 1 -0.002032475 -0.000781349 -0.001439712 11 6 0.046415974 -0.010896370 0.021861983 12 1 0.000079400 0.001637352 0.000669106 13 1 0.000072400 0.001542693 -0.000622237 14 6 0.046209349 0.011091950 0.021840986 15 1 0.000078396 -0.001552511 -0.000621733 16 1 0.000091523 -0.001637843 0.000670123 ------------------------------------------------------------------- Cartesian Forces: Max 0.046415974 RMS 0.015043769 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509163 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87421 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151018 -1.351469 0.445738 2 1 0 0.162619 -1.100737 1.520557 3 1 0 0.179002 -2.443636 0.357793 4 6 0 1.244557 -0.666934 -0.304366 5 1 0 1.916508 -1.263690 -0.908337 6 6 0 1.239916 0.675141 -0.304131 7 1 0 1.907751 1.276751 -0.907846 8 6 0 0.141614 1.351978 0.446108 9 1 0 0.154789 1.100691 1.520822 10 1 0 0.162700 2.444406 0.358999 11 6 0 -1.282326 -0.772672 -0.162983 12 1 0 -1.387777 -1.184794 -1.175885 13 1 0 -2.082663 -1.191374 0.460637 14 6 0 -1.287134 0.764640 -0.163200 15 1 0 -2.090659 1.178506 0.459624 16 1 0 -1.394674 1.175736 -1.176351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103738 0.000000 3 H 1.096059 1.776419 0.000000 4 C 1.492337 2.165437 2.174978 0.000000 5 H 2.226697 3.000368 2.452404 1.082782 0.000000 6 C 2.419742 2.764742 3.360127 1.342083 2.140539 7 H 3.438872 3.820350 4.293215 2.140543 2.540456 8 C 2.703464 2.677815 3.796825 2.419855 3.438966 9 H 2.677483 2.201442 3.730346 2.764671 3.820310 10 H 3.796884 3.730584 4.888069 3.360194 4.293246 11 C 1.661331 2.242721 2.280089 2.533042 3.321022 12 H 2.241725 3.111525 2.528170 2.820799 3.316038 13 H 2.239460 2.484539 2.587250 3.454078 4.227610 14 C 2.630020 2.901111 3.565673 2.911836 3.864281 15 H 3.380249 3.376061 4.275703 3.887543 4.888049 16 H 3.377441 3.857564 4.234372 3.334866 4.121476 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492392 2.226677 0.000000 9 H 2.165421 3.000384 1.103779 0.000000 10 H 2.174957 2.452248 1.096099 1.776363 0.000000 11 C 2.911664 3.864136 2.629208 2.899998 3.565130 12 H 3.335279 4.122081 3.377145 3.856836 4.234494 13 H 3.886937 4.887514 3.378796 3.373981 4.274445 14 C 2.532559 3.320248 1.660585 2.242320 2.279544 15 H 3.453901 4.226927 2.239044 2.484801 2.586553 16 H 2.820006 3.314863 2.241342 3.111464 2.528287 11 12 13 14 15 11 C 0.000000 12 H 1.098606 0.000000 13 H 1.097612 1.777951 0.000000 14 C 1.537320 2.199081 2.201824 0.000000 15 H 2.201848 2.958736 2.369893 1.097655 0.000000 16 H 2.199052 2.360541 2.959099 1.098654 1.777868 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): 4.6178083 4.4041837 2.6636416 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 146.2060791988 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142858841385E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=8.60D-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=2.97D-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=5.16D-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=8.36D-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 -0.037045291 0.011165128 -0.017950419 2 1 0.000638541 -0.001083262 -0.000688838 3 1 -0.001902366 0.000602054 -0.001449115 4 6 -0.002814448 0.001054121 -0.002369976 5 1 0.001785397 -0.000979404 0.003468806 6 6 -0.002784719 -0.001059461 -0.002376883 7 1 0.001780977 0.000988358 0.003465433 8 6 -0.036798112 -0.011303265 -0.017902980 9 1 0.000631357 0.001089169 -0.000686086 10 1 -0.001887666 -0.000607751 -0.001446666 11 6 0.038735895 -0.007685247 0.018719957 12 1 0.000264669 0.001498522 0.000640604 13 1 0.000284520 0.001365561 -0.000378721 14 6 0.038548208 0.007829181 0.018692123 15 1 0.000288988 -0.001374377 -0.000377888 16 1 0.000274051 -0.001499325 0.000640649 ------------------------------------------------------------------- Cartesian Forces: Max 0.038735895 RMS 0.012513021 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813511 at pt 36 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13550 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134861 -1.346794 0.437534 2 1 0 0.165600 -1.106971 1.516784 3 1 0 0.168433 -2.440687 0.349238 4 6 0 1.243114 -0.666495 -0.305320 5 1 0 1.926664 -1.269149 -0.888811 6 6 0 1.238489 0.674699 -0.305088 7 1 0 1.917886 1.282259 -0.888340 8 6 0 0.125573 1.347248 0.437929 9 1 0 0.157736 1.106958 1.517066 10 1 0 0.152210 2.441428 0.350457 11 6 0 -1.265275 -0.775688 -0.154600 12 1 0 -1.385975 -1.176580 -1.172522 13 1 0 -2.080803 -1.184084 0.459254 14 6 0 -1.270169 0.767714 -0.154831 15 1 0 -2.088779 1.171163 0.458246 16 1 0 -1.392826 1.167514 -1.172989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106002 0.000000 3 H 1.097964 1.772561 0.000000 4 C 1.497619 2.162202 2.175119 0.000000 5 H 2.230645 2.985722 2.448804 1.082078 0.000000 6 C 2.419900 2.764898 3.358392 1.341202 2.143096 7 H 3.442243 3.816222 4.295638 2.143098 2.551422 8 C 2.694057 2.681179 3.789215 2.420016 3.442339 9 H 2.680823 2.213943 3.734933 2.764828 3.816181 10 H 3.789262 3.735189 4.882142 3.358467 4.295678 11 C 1.623935 2.225012 2.254239 2.515284 3.312257 12 H 2.221305 3.105576 2.515930 2.815020 3.326054 13 H 2.221737 2.484079 2.578802 3.449768 4.228984 14 C 2.606943 2.893126 3.552112 2.897619 3.860994 15 H 3.359332 3.375297 4.260558 3.880919 4.888094 16 H 3.354005 3.851864 4.215900 3.326351 4.127601 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497658 2.230605 0.000000 9 H 2.162203 2.985773 1.106034 0.000000 10 H 2.175103 2.448653 1.097994 1.772518 0.000000 11 C 2.897431 3.860834 2.606224 2.892021 3.551645 12 H 3.326784 4.128214 3.353809 3.851166 4.216096 13 H 3.880335 4.887573 3.358004 3.373262 4.259404 14 C 2.514875 3.311569 1.623367 2.224689 2.253840 15 H 3.449619 4.228357 2.221435 2.484361 2.578221 16 H 2.814238 3.324906 2.221012 3.105528 2.516124 11 12 13 14 15 11 C 0.000000 12 H 1.100658 0.000000 13 H 1.099404 1.773565 0.000000 14 C 1.543410 2.197587 2.200851 0.000000 15 H 2.200902 2.943678 2.355261 1.099435 0.000000 16 H 2.197594 2.344104 2.944069 1.100695 1.773497 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): 4.6456392 4.4638930 2.6832393 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 146.5264163508 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826117450475E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=8.74D-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=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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=8.33D-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 -0.027254213 0.007390595 -0.014623206 2 1 0.000385619 -0.001039142 -0.000657631 3 1 -0.001639103 0.000377914 -0.001420515 4 6 -0.002839513 0.000631787 -0.001530037 5 1 0.001535972 -0.000781782 0.003167515 6 6 -0.002806581 -0.000636100 -0.001535499 7 1 0.001533981 0.000788797 0.003164048 8 6 -0.027045146 -0.007471655 -0.014573613 9 1 0.000380803 0.001044024 -0.000654177 10 1 -0.001627422 -0.000382290 -0.001418593 11 6 0.029050703 -0.004331416 0.014653246 12 1 0.000324029 0.001294454 0.000545379 13 1 0.000382586 0.001124630 -0.000144288 14 6 0.028901881 0.004419352 0.014625712 15 1 0.000385597 -0.001132874 -0.000143211 16 1 0.000330807 -0.001296295 0.000544870 ------------------------------------------------------------------- Cartesian Forces: Max 0.029050703 RMS 0.009381442 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002625402 at pt 73 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39675 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119477 -1.343147 0.428607 2 1 0 0.168106 -1.115595 1.512120 3 1 0 0.156310 -2.438607 0.337517 4 6 0 1.241221 -0.666136 -0.306024 5 1 0 1.938894 -1.274979 -0.864692 6 6 0 1.236621 0.674338 -0.305795 7 1 0 1.930108 1.288143 -0.864248 8 6 0 0.110315 1.343563 0.429035 9 1 0 0.160209 1.115621 1.512428 10 1 0 0.140169 2.439319 0.338749 11 6 0 -1.248702 -0.777618 -0.145932 12 1 0 -1.383570 -1.167082 -1.168821 13 1 0 -2.077880 -1.176158 0.459200 14 6 0 -1.253682 0.769686 -0.146180 15 1 0 -2.085837 1.163170 0.458202 16 1 0 -1.390374 1.157993 -1.169291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108217 0.000000 3 H 1.099858 1.769234 0.000000 4 C 1.502110 2.158526 2.175507 0.000000 5 H 2.233282 2.968220 2.444779 1.081457 0.000000 6 C 2.420248 2.765936 3.357283 1.340482 2.146017 7 H 3.445800 3.811789 4.298751 2.146016 2.563137 8 C 2.686725 2.687726 3.783556 2.420361 3.445894 9 H 2.687353 2.231230 3.743390 2.765866 3.811744 10 H 3.783589 3.743661 4.877953 3.357364 4.298801 11 C 1.588027 2.206968 2.228602 2.497554 3.305261 12 H 2.200437 3.098030 2.501412 2.808005 3.338098 13 H 2.203906 2.481282 2.569083 3.444143 4.230477 14 C 2.584571 2.885433 3.537681 2.882997 3.858686 15 H 3.338548 3.373984 4.244359 3.872946 4.888054 16 H 3.329959 3.845520 4.195025 3.316318 4.134750 6 7 8 9 10 6 C 0.000000 7 H 1.081457 0.000000 8 C 1.502132 2.233226 0.000000 9 H 2.158548 2.968316 1.108237 0.000000 10 H 2.175500 2.444645 1.099875 1.769209 0.000000 11 C 2.882805 3.858521 2.583975 2.884362 3.537310 12 H 3.316781 4.135378 3.329890 3.844877 4.195315 13 H 3.872399 4.887562 3.337380 3.372030 4.243339 14 C 2.497234 3.304684 1.587670 2.206749 2.228374 15 H 3.444034 4.229930 2.203742 2.481607 2.568643 16 H 2.807249 3.337003 2.200261 3.098019 2.501708 11 12 13 14 15 11 C 0.000000 12 H 1.102802 0.000000 13 H 1.101161 1.769916 0.000000 14 C 1.547313 2.194022 2.198204 0.000000 15 H 2.198279 2.927534 2.339342 1.101176 0.000000 16 H 2.194066 2.325084 2.927953 1.102825 1.769867 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): 4.6736774 4.5252597 2.7019283 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 146.8574588801 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000334 -0.000001 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400336036196E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.46D-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=2.98D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-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=8.89D-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 -0.015945165 0.002828823 -0.010351564 2 1 0.000229858 -0.001026966 -0.000539849 3 1 -0.001225480 0.000110059 -0.001344195 4 6 -0.002323346 0.000275132 -0.000579289 5 1 0.001213481 -0.000486014 0.002652588 6 6 -0.002288637 -0.000274851 -0.000582237 7 1 0.001214501 0.000490972 0.002649559 8 6 -0.015807810 -0.002857109 -0.010312252 9 1 0.000226601 0.001031416 -0.000536542 10 1 -0.001218189 -0.000112962 -0.001343218 11 6 0.017419035 -0.001110485 0.009689618 12 1 0.000230012 0.000991671 0.000393132 13 1 0.000351701 0.000797781 0.000068513 14 6 0.017335138 0.001142873 0.009673189 15 1 0.000353716 -0.000805386 0.000069787 16 1 0.000234584 -0.000994953 0.000392761 ------------------------------------------------------------------- Cartesian Forces: Max 0.017419035 RMS 0.005719168 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 = 0.000008740 at pt 19 Maximum DWI gradient std dev = 0.005013179 at pt 49 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 = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 3.65770 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106337 -1.342714 0.418169 2 1 0 0.171083 -1.131656 1.506131 3 1 0 0.142106 -2.439155 0.317551 4 6 0 1.238955 -0.665861 -0.305843 5 1 0 1.956234 -1.280533 -0.831786 6 6 0 1.234400 0.674070 -0.305616 7 1 0 1.947478 1.293770 -0.831374 8 6 0 0.097293 1.343120 0.418635 9 1 0 0.163139 1.131751 1.506477 10 1 0 0.126031 2.439841 0.318784 11 6 0 -1.234304 -0.777603 -0.136872 12 1 0 -1.382220 -1.155636 -1.164596 13 1 0 -2.074026 -1.167638 0.462110 14 6 0 -1.239343 0.769679 -0.137130 15 1 0 -2.081957 1.154544 0.461135 16 1 0 -1.388970 1.146486 -1.165065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110135 0.000000 3 H 1.101629 1.767234 0.000000 4 C 1.505040 2.154197 2.176297 0.000000 5 H 2.233467 2.945299 2.440172 1.081169 0.000000 6 C 2.421530 2.770147 3.357619 1.339939 2.149040 7 H 3.449957 3.808175 4.302804 2.149033 2.574318 8 C 2.685849 2.704183 3.783891 2.421625 3.450039 9 H 2.703815 2.263421 3.763689 2.770071 3.808120 10 H 3.783911 3.763962 4.879022 3.357699 4.302863 11 C 1.557157 2.190873 2.204940 2.481541 3.303842 12 H 2.180813 3.089678 2.483495 2.801409 3.357325 13 H 2.187822 2.476245 2.559081 3.437641 4.234372 14 C 2.565427 2.881784 3.523031 2.869007 3.859744 15 H 3.320659 3.375636 4.228682 3.864012 4.889605 16 H 3.307369 3.841742 4.171230 3.305882 4.146310 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505051 2.233414 0.000000 9 H 2.154240 2.945448 1.110141 0.000000 10 H 2.176305 2.440084 1.101631 1.767226 0.000000 11 C 2.868854 3.859618 2.564996 2.880812 3.522794 12 H 3.306413 4.146988 3.307470 3.841211 4.171653 13 H 3.863544 4.889184 3.319703 3.373841 4.227848 14 C 2.481317 3.303403 1.557019 2.190775 2.204891 15 H 3.437584 4.233947 2.187807 2.476634 2.558801 16 H 2.800696 3.356326 2.180767 3.089723 2.483908 11 12 13 14 15 11 C 0.000000 12 H 1.104991 0.000000 13 H 1.102742 1.767742 0.000000 14 C 1.547290 2.186993 2.192939 0.000000 15 H 2.193017 2.910252 2.322197 1.102742 0.000000 16 H 2.187057 2.302132 2.910700 1.104998 1.767716 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): 4.6972604 4.5841718 2.7155820 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 147.1561283989 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165542014312E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=9.06D-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=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-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=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 -0.004797957 -0.001776465 -0.005705032 2 1 0.000160021 -0.001033900 -0.000375895 3 1 -0.000624757 -0.000132685 -0.001187022 4 6 -0.000917869 -0.000041232 0.000583825 5 1 0.000729783 -0.000036667 0.001787191 6 6 -0.000888043 0.000050622 0.000584727 7 1 0.000733996 0.000039467 0.001785739 8 6 -0.004759999 0.001782920 -0.005690560 9 1 0.000156774 0.001038153 -0.000373976 10 1 -0.000623265 0.000131269 -0.001187679 11 6 0.005268939 0.000918483 0.004423585 12 1 -0.000046537 0.000538736 0.000228338 13 1 0.000193188 0.000365903 0.000234192 14 6 0.005264284 -0.000930280 0.004427906 15 1 0.000195079 -0.000371433 0.000235736 16 1 -0.000043637 -0.000542892 0.000228927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005705032 RMS 0.002190596 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 = 0.000006312 at pt 33 Maximum DWI gradient std dev = 0.014472656 at pt 37 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 = 0.25794 NET REACTION COORDINATE UP TO THIS POINT = 3.91564 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100791 -1.350773 0.405794 2 1 0 0.175314 -1.165271 1.498503 3 1 0 0.131044 -2.446157 0.280788 4 6 0 1.238678 -0.665715 -0.302093 5 1 0 1.978978 -1.280764 -0.795206 6 6 0 1.234190 0.673959 -0.301858 7 1 0 1.970337 1.294118 -0.794793 8 6 0 0.091775 1.351204 0.406274 9 1 0 0.167244 1.165493 1.498884 10 1 0 0.114940 2.446837 0.281970 11 6 0 -1.229536 -0.775888 -0.128918 12 1 0 -1.389728 -1.146176 -1.159110 13 1 0 -2.070610 -1.162103 0.472104 14 6 0 -1.234552 0.767904 -0.129152 15 1 0 -2.078486 1.148891 0.471189 16 1 0 -1.396416 1.136897 -1.159550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110846 0.000000 3 H 1.102909 1.767897 0.000000 4 C 1.505057 2.149988 2.176368 0.000000 5 H 2.230445 2.920213 2.435316 1.081430 0.000000 6 C 2.425882 2.783036 3.360287 1.339681 2.149196 7 H 3.454281 3.811812 4.304594 2.149191 2.574897 8 C 2.701993 2.744557 3.799637 2.425930 3.454323 9 H 2.744241 2.330778 3.811704 2.782950 3.811745 10 H 3.799655 3.811945 4.893021 3.360342 4.304644 11 C 1.544727 2.184885 2.192906 2.476733 3.315630 12 H 2.170814 3.084256 2.464955 2.806036 3.390977 13 H 2.180591 2.469348 2.555910 3.434701 4.244916 14 C 2.560880 2.893813 3.516119 2.863921 3.868779 15 H 3.316903 3.389740 4.224056 3.859318 4.895916 16 H 3.298551 3.851696 4.152828 3.305807 4.167867 6 7 8 9 10 6 C 0.000000 7 H 1.081431 0.000000 8 C 1.505067 2.230430 0.000000 9 H 2.150035 2.920384 1.110847 0.000000 10 H 2.176390 2.435298 1.102905 1.767896 0.000000 11 C 2.863898 3.868785 2.560628 2.893042 3.516021 12 H 3.306466 4.168669 3.298816 3.851352 4.153371 13 H 3.858995 4.895641 3.316166 3.388210 4.223415 14 C 2.476558 3.315312 1.544689 2.184859 2.192936 15 H 3.434674 4.244616 2.180636 2.469764 2.555697 16 H 2.805358 3.390101 2.170816 3.084335 2.465385 11 12 13 14 15 11 C 0.000000 12 H 1.106378 0.000000 13 H 1.103537 1.767686 0.000000 14 C 1.543801 2.179128 2.187562 0.000000 15 H 2.187606 2.898206 2.311007 1.103532 0.000000 16 H 2.179174 2.283083 2.898661 1.106380 1.767675 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): 4.6963034 4.6135095 2.7083696 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 147.2165095464 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587696081141E-03 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=2.01D-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=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-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=9.39D-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 -0.000435657 -0.003132358 -0.003416719 2 1 0.000070887 -0.000930963 -0.000337046 3 1 -0.000154566 -0.000055538 -0.000939459 4 6 0.000613505 -0.000139873 0.001529234 5 1 0.000258007 0.000240429 0.000835792 6 6 0.000629353 0.000154239 0.001532561 7 1 0.000261916 -0.000239533 0.000836628 8 6 -0.000443510 0.003140604 -0.003417109 9 1 0.000066644 0.000934135 -0.000337075 10 1 -0.000155364 0.000054753 -0.000941220 11 6 -0.000136178 0.000296767 0.001839635 12 1 -0.000302590 0.000148131 0.000177575 13 1 0.000075158 0.000069372 0.000303634 14 6 -0.000122984 -0.000317371 0.001849745 15 1 0.000076761 -0.000071364 0.000305283 16 1 -0.000301383 -0.000151432 0.000178541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417109 RMS 0.001135493 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029676931 at pt 36 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16600 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099588 -1.361561 0.393354 2 1 0 0.177558 -1.203590 1.490127 3 1 0 0.126702 -2.454123 0.240147 4 6 0 1.241467 -0.665576 -0.295493 5 1 0 1.996489 -1.276768 -0.771119 6 6 0 1.237026 0.673864 -0.295246 7 1 0 1.987963 1.290227 -0.770667 8 6 0 0.090536 1.362014 0.393829 9 1 0 0.169300 1.203919 1.490528 10 1 0 0.110528 2.454815 0.241255 11 6 0 -1.231361 -0.775419 -0.122794 12 1 0 -1.405506 -1.142305 -1.152388 13 1 0 -2.067615 -1.159980 0.486656 14 6 0 -1.236347 0.767368 -0.122997 15 1 0 -2.075441 1.146710 0.485811 16 1 0 -1.412169 1.132887 -1.152795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110831 0.000000 3 H 1.103585 1.768861 0.000000 4 C 1.504258 2.147045 2.174515 0.000000 5 H 2.227425 2.902947 2.430006 1.081589 0.000000 6 C 2.431233 2.799082 3.362108 1.339448 2.146674 7 H 3.457295 3.822025 4.301883 2.146675 2.567009 8 C 2.723590 2.791373 3.819401 2.431240 3.457301 9 H 2.791117 2.407523 3.866075 2.799004 3.821973 10 H 3.819421 3.866277 4.908965 3.362136 4.301914 11 C 1.543177 2.184010 2.189545 2.481283 3.330269 12 H 2.168571 3.081028 2.451057 2.822765 3.425933 13 H 2.178557 2.459606 2.559414 3.436018 4.255888 14 C 2.565868 2.913069 3.516785 2.867515 3.879405 15 H 3.321254 3.407135 4.227977 3.859624 4.902422 16 H 3.301251 3.869289 4.144280 3.318316 4.191786 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504265 2.227428 0.000000 9 H 2.147087 2.903100 1.110831 0.000000 10 H 2.174538 2.430024 1.103582 1.768863 0.000000 11 C 2.867594 3.879521 2.565722 2.912462 3.516761 12 H 3.319056 4.192678 3.301597 3.869080 4.144860 13 H 3.859405 4.902254 3.320645 3.405813 4.227442 14 C 2.481125 3.330020 1.543157 2.184006 2.189573 15 H 3.435996 4.255654 2.178595 2.459998 2.559181 16 H 2.822114 3.425153 2.168564 3.081110 2.451423 11 12 13 14 15 11 C 0.000000 12 H 1.106795 0.000000 13 H 1.103919 1.767814 0.000000 14 C 1.542795 2.176030 2.185716 0.000000 15 H 2.185739 2.893458 2.306703 1.103915 0.000000 16 H 2.176058 2.275202 2.893899 1.106798 1.767810 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): 4.6809481 4.6164977 2.6887110 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 147.1094619114 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000105 0.000001 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138196821638E-03 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=9.00D-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=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-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=9.42D-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 -0.000187574 -0.002405372 -0.002749658 2 1 0.000015810 -0.000740686 -0.000326519 3 1 -0.000065722 0.000061420 -0.000736097 4 6 0.000767667 -0.000058889 0.001576375 5 1 0.000216489 0.000129945 0.000456628 6 6 0.000775198 0.000068206 0.001579192 7 1 0.000218280 -0.000129055 0.000457629 8 6 -0.000197526 0.002409655 -0.002750621 9 1 0.000011715 0.000742607 -0.000327034 10 1 -0.000065614 -0.000062236 -0.000737408 11 6 -0.000518084 -0.000008232 0.001319220 12 1 -0.000315722 0.000063560 0.000180329 13 1 0.000086770 0.000042268 0.000275161 14 6 -0.000513903 -0.000004248 0.001325412 15 1 0.000087769 -0.000042936 0.000276343 16 1 -0.000315553 -0.000066008 0.000181049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750621 RMS 0.000917488 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025176532 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42664 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098625 -1.371822 0.380312 2 1 0 0.178700 -1.242088 1.480657 3 1 0 0.123465 -2.460625 0.198579 4 6 0 1.245274 -0.665407 -0.288054 5 1 0 2.012687 -1.272832 -0.749600 6 6 0 1.240861 0.673730 -0.287795 7 1 0 2.004242 1.286386 -0.749112 8 6 0 0.089526 1.372288 0.380781 9 1 0 0.170223 1.242495 1.481071 10 1 0 0.107239 2.461324 0.199623 11 6 0 -1.234121 -0.775249 -0.116775 12 1 0 -1.424151 -1.139796 -1.144627 13 1 0 -2.063941 -1.157951 0.503239 14 6 0 -1.239096 0.767148 -0.116953 15 1 0 -2.071736 1.144652 0.502460 16 1 0 -1.430823 1.130248 -1.145006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110856 0.000000 3 H 1.104145 1.769635 0.000000 4 C 1.503509 2.144406 2.172113 0.000000 5 H 2.224890 2.887646 2.424676 1.082087 0.000000 6 C 2.436258 2.815309 3.362933 1.339144 2.144314 7 H 3.460208 3.833751 4.298317 2.144318 2.559232 8 C 2.744125 2.837717 3.837391 2.436246 3.460198 9 H 2.837508 2.484597 3.919193 2.815249 3.833724 10 H 3.837412 3.919364 4.921976 3.362945 4.298334 11 C 1.542468 2.183069 2.187003 2.487730 3.345119 12 H 2.167516 3.077614 2.438013 2.843342 3.462023 13 H 2.176590 2.447828 2.564083 3.437972 4.266345 14 C 2.571373 2.932495 3.517762 2.872905 3.890482 15 H 3.325361 3.423135 4.231935 3.860541 4.908604 16 H 3.305474 3.887498 4.137076 3.334702 4.217688 6 7 8 9 10 6 C 0.000000 7 H 1.082086 0.000000 8 C 1.503512 2.224899 0.000000 9 H 2.144445 2.887779 1.110854 0.000000 10 H 2.172134 2.424706 1.104143 1.769638 0.000000 11 C 2.873034 3.890653 2.571287 2.931993 3.517778 12 H 3.335465 4.218610 3.305851 3.887368 4.137660 13 H 3.860376 4.908490 3.324834 3.421957 4.231472 14 C 2.487589 3.344918 1.542456 2.183075 2.187024 15 H 3.437959 4.266159 2.176620 2.448189 2.563839 16 H 2.842730 3.461326 2.167503 3.077699 2.438325 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104300 1.767802 0.000000 14 C 1.542405 2.174119 2.184265 0.000000 15 H 2.184277 2.889803 2.302616 1.104297 0.000000 16 H 2.174136 2.270053 2.890225 1.107020 1.767802 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): 4.6664649 4.6144427 2.6679455 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 146.9857471529 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715687740126E-03 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=8.95D-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=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 -0.000131515 -0.001725121 -0.002148037 2 1 0.000001641 -0.000565899 -0.000314715 3 1 -0.000045567 0.000123788 -0.000554920 4 6 0.000643792 -0.000057496 0.001279283 5 1 0.000155787 0.000088614 0.000344450 6 6 0.000646456 0.000062713 0.001280786 7 1 0.000156658 -0.000087997 0.000344992 8 6 -0.000140665 0.001727194 -0.002148757 9 1 -0.000001791 0.000566963 -0.000315208 10 1 -0.000044830 -0.000124536 -0.000555678 11 6 -0.000455387 -0.000030508 0.001006893 12 1 -0.000255834 0.000045499 0.000171045 13 1 0.000090797 0.000038103 0.000213429 14 6 -0.000454987 0.000024136 0.001010627 15 1 0.000091436 -0.000038239 0.000214181 16 1 -0.000255991 -0.000047214 0.000171631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148757 RMS 0.000705543 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033015974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68794 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097669 -1.381416 0.367010 2 1 0 0.179587 -1.280136 1.470271 3 1 0 0.120376 -2.465692 0.156964 4 6 0 1.249338 -0.665232 -0.280429 5 1 0 2.028567 -1.269233 -0.727709 6 6 0 1.244938 0.673582 -0.280165 7 1 0 2.020173 1.282877 -0.727202 8 6 0 0.088516 1.381889 0.367473 9 1 0 0.170879 1.280597 1.470697 10 1 0 0.104117 2.466393 0.157964 11 6 0 -1.237067 -0.775068 -0.110725 12 1 0 -1.443543 -1.137624 -1.136289 13 1 0 -2.059801 -1.155912 0.520433 14 6 0 -1.242043 0.766932 -0.110884 15 1 0 -2.067577 1.142600 0.519714 16 1 0 -1.450238 1.127956 -1.136645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110925 0.000000 3 H 1.104668 1.770262 0.000000 4 C 1.502810 2.141828 2.169683 0.000000 5 H 2.222468 2.872276 2.419784 1.082624 0.000000 6 C 2.440917 2.831257 3.363148 1.338821 2.142172 7 H 3.462915 3.845216 4.294502 2.142177 2.552124 8 C 2.763320 2.882852 3.853467 2.440899 3.462899 9 H 2.882672 2.560748 3.970281 2.831213 3.845209 10 H 3.853488 3.970432 4.932112 3.363152 4.294511 11 C 1.541885 2.182098 2.184609 2.494609 3.359946 12 H 2.166720 3.073926 2.425306 2.864831 3.498544 13 H 2.174642 2.435669 2.569203 3.439847 4.276149 14 C 2.576550 2.951537 3.518208 2.878683 3.901709 15 H 3.329004 3.438453 4.235387 3.861400 4.914408 16 H 3.309673 3.905284 4.129716 3.352064 4.244506 6 7 8 9 10 6 C 0.000000 7 H 1.082623 0.000000 8 C 1.502812 2.222479 0.000000 9 H 2.141865 2.872395 1.110922 0.000000 10 H 2.169700 2.419814 1.104666 1.770265 0.000000 11 C 2.878827 3.901896 2.576492 2.951096 3.518243 12 H 3.352811 4.245410 3.310053 3.905193 4.130288 13 H 3.861256 4.914313 3.328528 3.437370 4.234975 14 C 2.494482 3.359776 1.541877 2.182109 2.184626 15 H 3.439846 4.276000 2.174667 2.436001 2.568957 16 H 2.864260 3.497912 2.166706 3.074012 2.425581 11 12 13 14 15 11 C 0.000000 12 H 1.107186 0.000000 13 H 1.104669 1.767721 0.000000 14 C 1.542009 2.172417 2.182801 0.000000 15 H 2.182809 2.886380 2.298526 1.104666 0.000000 16 H 2.172430 2.265590 2.886785 1.107189 1.767723 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): 4.6537105 4.6108828 2.6477728 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 146.8651601027 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115128813431E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=8.89D-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=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000087743 -0.001208535 -0.001582066 2 1 -0.000004139 -0.000417775 -0.000293728 3 1 -0.000031974 0.000160504 -0.000394802 4 6 0.000468338 -0.000066760 0.000958470 5 1 0.000090531 0.000070058 0.000268435 6 6 0.000468652 0.000069672 0.000958780 7 1 0.000091001 -0.000069734 0.000268593 8 6 -0.000094998 0.001209441 -0.001582482 9 1 -0.000006747 0.000418295 -0.000294074 10 1 -0.000030914 -0.000161044 -0.000395191 11 6 -0.000330066 -0.000040547 0.000742841 12 1 -0.000185149 0.000035817 0.000150222 13 1 0.000084515 0.000031163 0.000149369 14 6 -0.000330942 0.000037461 0.000745107 15 1 0.000084964 -0.000031043 0.000149822 16 1 -0.000185330 -0.000036973 0.000150705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582482 RMS 0.000516358 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045036717 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94927 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096720 -1.390589 0.353566 2 1 0 0.180380 -1.318161 1.459066 3 1 0 0.117380 -2.469563 0.115237 4 6 0 1.253371 -0.665056 -0.272708 5 1 0 2.044006 -1.265851 -0.705325 6 6 0 1.248975 0.673428 -0.272445 7 1 0 2.035640 1.279581 -0.704818 8 6 0 0.087512 1.391065 0.354024 9 1 0 0.171437 1.318655 1.459502 10 1 0 0.101098 2.470262 0.116209 11 6 0 -1.239968 -0.774883 -0.104634 12 1 0 -1.463017 -1.135570 -1.127554 13 1 0 -2.055269 -1.153919 0.537771 14 6 0 -1.244950 0.766721 -0.104776 15 1 0 -2.063034 1.140606 0.537105 16 1 0 -1.469740 1.125788 -1.127888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111025 0.000000 3 H 1.105175 1.770754 0.000000 4 C 1.502151 2.139368 2.167307 0.000000 5 H 2.220074 2.856645 2.415395 1.083150 0.000000 6 C 2.445352 2.847183 3.362915 1.338492 2.140154 7 H 3.465458 3.856507 4.290489 2.140159 2.545446 8 C 2.781669 2.927396 3.868120 2.445333 3.465442 9 H 2.927231 2.636831 4.020020 2.847147 3.856509 10 H 3.868143 4.020161 4.939851 3.362917 4.290495 11 C 1.541355 2.181215 2.182356 2.501410 3.374368 12 H 2.165994 3.069967 2.412824 2.886331 3.534750 13 H 2.172786 2.423611 2.574851 3.441360 4.285075 14 C 2.581500 2.970505 3.518221 2.884406 3.912702 15 H 3.332442 3.453759 4.238572 3.861963 4.919597 16 H 3.313707 3.922769 4.121997 3.369538 4.271405 6 7 8 9 10 6 C 0.000000 7 H 1.083148 0.000000 8 C 1.502153 2.220086 0.000000 9 H 2.139404 2.856757 1.111021 0.000000 10 H 2.167322 2.415421 1.105173 1.770757 0.000000 11 C 2.884545 3.912883 2.581453 2.970098 3.518266 12 H 3.370250 4.272267 3.314075 3.922693 4.122551 13 H 3.861822 4.919500 3.331998 3.452742 4.238198 14 C 2.501295 3.374218 1.541349 2.181226 2.182368 15 H 3.441370 4.284952 2.172808 2.423918 2.574608 16 H 2.885796 3.534166 2.165979 3.070056 2.413073 11 12 13 14 15 11 C 0.000000 12 H 1.107344 0.000000 13 H 1.105019 1.767598 0.000000 14 C 1.541612 2.170793 2.181362 0.000000 15 H 2.181367 2.883069 2.294538 1.105017 0.000000 16 H 2.170805 2.261368 2.883457 1.107347 1.767602 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): 4.6416797 4.6071116 2.6283915 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 146.7490569490 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146054706374E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-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=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 -0.000047280 -0.000807825 -0.001061946 2 1 -0.000008580 -0.000290321 -0.000272610 3 1 -0.000020389 0.000186781 -0.000252984 4 6 0.000290587 -0.000076567 0.000666267 5 1 0.000031507 0.000056974 0.000197032 6 6 0.000290042 0.000078111 0.000665968 7 1 0.000031847 -0.000056906 0.000196986 8 6 -0.000052428 0.000808213 -0.001062124 9 1 -0.000010389 0.000290538 -0.000272801 10 1 -0.000019150 -0.000187104 -0.000253179 11 6 -0.000199310 -0.000051181 0.000506767 12 1 -0.000117962 0.000028379 0.000126409 13 1 0.000074765 0.000024464 0.000090551 14 6 -0.000200327 0.000049790 0.000508088 15 1 0.000075122 -0.000024236 0.000090782 16 1 -0.000118056 -0.000029110 0.000126794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062124 RMS 0.000351408 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066037933 at pt 48 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21061 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095789 -1.399515 0.340045 2 1 0 0.181097 -1.356492 1.447065 3 1 0 0.114491 -2.472363 0.073301 4 6 0 1.257218 -0.664882 -0.264897 5 1 0 2.058791 -1.262599 -0.682680 6 6 0 1.252821 0.673274 -0.264640 7 1 0 2.050444 1.276413 -0.682186 8 6 0 0.086525 1.399991 0.340500 9 1 0 0.171914 1.357005 1.447512 10 1 0 0.098196 2.473062 0.074259 11 6 0 -1.242697 -0.774707 -0.098513 12 1 0 -1.482280 -1.133566 -1.118505 13 1 0 -2.050355 -1.151965 0.555062 14 6 0 -1.247686 0.766526 -0.098641 15 1 0 -2.058112 1.138660 0.554442 16 1 0 -1.489028 1.123673 -1.118821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111136 0.000000 3 H 1.105670 1.771110 0.000000 4 C 1.501518 2.137095 2.164993 0.000000 5 H 2.217676 2.840839 2.411501 1.083664 0.000000 6 C 2.449657 2.863298 3.362296 1.338163 2.138211 7 H 3.467884 3.867862 4.286257 2.138215 2.539026 8 C 2.799521 2.971806 3.881663 2.449638 3.467869 9 H 2.971646 2.713513 4.068884 2.863259 3.867861 10 H 3.881688 4.069024 4.945453 3.362298 4.286263 11 C 1.540864 2.180475 2.180256 2.507851 3.388083 12 H 2.165270 3.065724 2.400512 2.907431 3.570122 13 H 2.171048 2.411821 2.581105 3.442328 4.292939 14 C 2.586330 2.989620 3.517882 2.889829 3.923166 15 H 3.335804 3.469382 4.241602 3.862057 4.923961 16 H 3.317591 3.940090 4.113868 3.386736 4.297852 6 7 8 9 10 6 C 0.000000 7 H 1.083662 0.000000 8 C 1.501519 2.217687 0.000000 9 H 2.137128 2.840948 1.111132 0.000000 10 H 2.165006 2.411524 1.105668 1.771113 0.000000 11 C 2.889958 3.923333 2.586286 2.989233 3.517933 12 H 3.387407 4.298663 3.317944 3.940018 4.114408 13 H 3.861914 4.923855 3.335382 3.468411 4.241257 14 C 2.507745 3.387944 1.540857 2.180486 2.180266 15 H 3.442347 4.292837 2.171067 2.412108 2.580866 16 H 2.906926 3.569571 2.165256 3.065817 2.400743 11 12 13 14 15 11 C 0.000000 12 H 1.107503 0.000000 13 H 1.105348 1.767448 0.000000 14 C 1.541241 2.169217 2.179956 0.000000 15 H 2.179960 2.879816 2.290637 1.105346 0.000000 16 H 2.169230 2.257249 2.880191 1.107505 1.767452 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): 4.6296546 4.6038759 2.6098602 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 146.6376066312 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165859940302E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 -0.000012125 -0.000482355 -0.000597087 2 1 -0.000012414 -0.000177160 -0.000252945 3 1 -0.000010597 0.000206368 -0.000126805 4 6 0.000135350 -0.000085348 0.000405858 5 1 -0.000016931 0.000045835 0.000131006 6 6 0.000134648 0.000085962 0.000405566 7 1 -0.000016619 -0.000045983 0.000130913 8 6 -0.000015329 0.000482556 -0.000597113 9 1 -0.000013506 0.000177231 -0.000253016 10 1 -0.000009248 -0.000206520 -0.000126921 11 6 -0.000086219 -0.000060825 0.000298027 12 1 -0.000058704 0.000022102 0.000102703 13 1 0.000063557 0.000018582 0.000039073 14 6 -0.000087015 0.000060357 0.000298624 15 1 0.000063847 -0.000018309 0.000039138 16 1 -0.000058694 -0.000022493 0.000102979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597113 RMS 0.000211560 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109206891 at pt 48 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47196 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094882 -1.408246 0.326468 2 1 0 0.181732 -1.395200 1.434240 3 1 0 0.111721 -2.474114 0.031148 4 6 0 1.260829 -0.664710 -0.256996 5 1 0 2.072859 -1.259447 -0.659883 6 6 0 1.256430 0.673121 -0.256746 7 1 0 2.064528 1.273342 -0.659403 8 6 0 0.085562 1.408722 0.326923 9 1 0 0.172303 1.395720 1.434701 10 1 0 0.095419 2.474813 0.032103 11 6 0 -1.245212 -0.774549 -0.092364 12 1 0 -1.501244 -1.131598 -1.109165 13 1 0 -2.045060 -1.150040 0.572262 14 6 0 -1.250207 0.766349 -0.092484 15 1 0 -2.052812 1.136755 0.571667 16 1 0 -1.508003 1.121589 -1.109476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500902 2.135028 2.162734 0.000000 5 H 2.215270 2.824914 2.408112 1.084169 0.000000 6 C 2.453859 2.879646 3.361299 1.337838 2.136327 7 H 3.470210 3.879353 4.281792 2.136330 2.532802 8 C 2.816984 3.016186 3.894173 2.453840 3.470196 9 H 3.016024 2.790936 4.116946 2.879600 3.879343 10 H 3.894201 4.117091 4.948954 3.361304 4.281800 11 C 1.540405 2.179884 2.178312 2.513844 3.401000 12 H 2.164531 3.061177 2.388372 2.928007 3.604500 13 H 2.169432 2.400356 2.587987 3.442690 4.299698 14 C 2.591071 3.008925 3.517205 2.894874 3.933009 15 H 3.339124 3.485400 4.244495 3.861629 4.927440 16 H 3.321331 3.957261 4.105315 3.403529 4.323660 6 7 8 9 10 6 C 0.000000 7 H 1.084167 0.000000 8 C 1.500903 2.215281 0.000000 9 H 2.135059 2.825024 1.111245 0.000000 10 H 2.162748 2.408133 1.106149 1.771337 0.000000 11 C 2.894993 3.933163 2.591030 3.008545 3.517263 12 H 3.404173 4.324436 3.321676 3.957190 4.105852 13 H 3.861477 4.927321 3.338713 3.484450 4.244170 14 C 2.513743 3.400868 1.540398 2.179894 2.178321 15 H 3.442719 4.299614 2.169450 2.400631 2.587745 16 H 2.927518 3.603965 2.164517 3.061276 2.388593 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105657 1.767278 0.000000 14 C 1.540906 2.167686 2.178584 0.000000 15 H 2.178586 2.876604 2.286809 1.105655 0.000000 16 H 2.167698 2.253197 2.876973 1.107667 1.767283 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): 4.6174263 4.6014114 2.5921857 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 146.5308751963 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175965534609E-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=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=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-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=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000017214 -0.000211323 -0.000190177 2 1 -0.000015651 -0.000075243 -0.000233916 3 1 -0.000002513 0.000219763 -0.000015035 4 6 0.000011478 -0.000093045 0.000175604 5 1 -0.000055286 0.000036267 0.000072253 6 6 0.000010834 0.000092995 0.000175575 7 1 -0.000055004 -0.000036615 0.000072198 8 6 0.000015730 0.000211453 -0.000190088 9 1 -0.000016103 0.000075237 -0.000233871 10 1 -0.000001084 -0.000219764 -0.000015128 11 6 0.000001762 -0.000068591 0.000115756 12 1 -0.000008394 0.000016685 0.000080534 13 1 0.000051960 0.000013570 -0.000005014 14 6 0.000001234 0.000068655 0.000115728 15 1 0.000052128 -0.000013265 -0.000005053 16 1 -0.000008305 -0.000016778 0.000080634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233916 RMS 0.000105537 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228112630 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 = 5.73333 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375362 -1.414271 0.518301 2 1 0 0.027607 -1.036875 1.475266 3 1 0 0.253149 -2.483372 0.408064 4 6 0 1.234440 -0.707350 -0.278688 5 1 0 1.818793 -1.213945 -1.046799 6 6 0 1.229505 0.715453 -0.278424 7 1 0 1.810349 1.226415 -1.046285 8 6 0 0.365294 1.416030 0.518722 9 1 0 0.020518 1.035871 1.475703 10 1 0 0.235995 2.484387 0.409132 11 6 0 -1.497258 -0.688160 -0.256099 12 1 0 -1.305554 -1.250121 -1.162620 13 1 0 -1.996174 -1.255573 0.519955 14 6 0 -1.501332 0.678971 -0.256402 15 1 0 -2.004437 1.243684 0.518967 16 1 0 -1.313190 1.241519 -1.163341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085884 0.000000 3 H 1.081696 1.811669 0.000000 4 C 1.368555 2.154388 2.142152 0.000000 5 H 2.138495 3.098469 2.485823 1.090000 0.000000 6 C 2.429003 2.755112 3.414238 1.422812 2.158758 7 H 3.388265 3.828691 4.278145 2.158779 2.440375 8 C 2.830319 2.654383 3.902583 2.428996 3.388257 9 H 2.654380 2.072758 3.684975 2.755053 3.828640 10 H 3.902675 3.685017 4.967788 3.414260 4.278158 11 C 2.152588 2.333332 2.593804 2.731859 3.449325 12 H 2.382838 2.963315 2.533280 2.743630 3.126702 13 H 2.376841 2.248586 2.565046 3.372722 4.124370 14 C 2.916129 2.877578 3.676973 3.067056 3.902703 15 H 3.567655 3.200728 4.358891 3.864338 4.807145 16 H 3.568242 3.735112 4.335614 3.327330 3.981483 6 7 8 9 10 6 C 0.000000 7 H 1.089988 0.000000 8 C 1.368617 2.138548 0.000000 9 H 2.154363 3.098424 1.085911 0.000000 10 H 2.142176 2.485824 1.081718 1.811685 0.000000 11 C 3.066898 3.902596 2.914972 2.876642 3.675834 12 H 3.327432 3.981911 3.567492 3.734297 4.335126 13 H 3.863595 4.806558 3.565669 3.198628 4.356853 14 C 2.731170 3.448311 2.151364 2.333151 2.592445 15 H 3.372423 4.123458 2.375989 2.249216 2.563385 16 H 2.743196 3.125769 2.382667 2.964056 2.533252 11 12 13 14 15 11 C 0.000000 12 H 1.083665 0.000000 13 H 1.083114 1.818803 0.000000 14 C 1.367137 2.140317 2.142442 0.000000 15 H 2.142423 3.087917 2.499271 1.083148 0.000000 16 H 2.140241 2.491652 3.087948 1.083696 1.818787 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): 4.3832646 3.8274529 2.4373337 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 143.9252631224 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000873 0.000003 -0.002917 Rot= 0.999999 -0.000004 0.001452 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111874409315 A.U. after 18 cycles NFock= 17 Conv=0.38D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.92D-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 0.010098247 -0.003759566 0.003811981 2 1 -0.000490515 0.000061867 -0.000616256 3 1 0.000424036 -0.000212641 0.000281126 4 6 -0.000141629 -0.002578261 0.000629019 5 1 -0.000235347 0.000162403 -0.000293631 6 6 -0.000168161 0.002579163 0.000636771 7 1 -0.000233819 -0.000164025 -0.000293365 8 6 0.010121081 0.003838128 0.003827751 9 1 -0.000497332 -0.000065117 -0.000618620 10 1 0.000422540 0.000214622 0.000278338 11 6 -0.010446803 0.002384339 -0.004157511 12 1 0.000360091 -0.000020100 0.000288358 13 1 0.000446521 -0.000021948 0.000054874 14 6 -0.010475917 -0.002466113 -0.004179218 15 1 0.000455959 0.000022486 0.000061433 16 1 0.000361049 0.000024764 0.000288949 ------------------------------------------------------------------- Cartesian Forces: Max 0.010475917 RMS 0.003369747 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 = 0.000021338 at pt 27 Maximum DWI gradient std dev = 0.033195249 at pt 22 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.26117 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392507 -1.420265 0.524016 2 1 0 0.017475 -1.034921 1.467052 3 1 0 0.262536 -2.488088 0.413774 4 6 0 1.233889 -0.711998 -0.277310 5 1 0 1.814970 -1.211374 -1.052827 6 6 0 1.228921 0.720096 -0.277037 7 1 0 1.806559 1.223814 -1.052308 8 6 0 0.382476 1.422167 0.524468 9 1 0 0.010315 1.033867 1.467457 10 1 0 0.245377 2.489175 0.414810 11 6 0 -1.514558 -0.683194 -0.262963 12 1 0 -1.298868 -1.252153 -1.159463 13 1 0 -1.989689 -1.257653 0.522486 14 6 0 -1.518670 0.673863 -0.263292 15 1 0 -1.997856 1.245768 0.521598 16 1 0 -1.306537 1.243612 -1.160165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085568 0.000000 3 H 1.081338 1.811393 0.000000 4 C 1.360767 2.150986 2.139069 0.000000 5 H 2.133886 3.100309 2.488166 1.090165 0.000000 6 C 2.433602 2.754911 3.421047 1.432103 2.162379 7 H 3.387550 3.827516 4.279208 2.162393 2.435202 8 C 2.842450 2.656873 3.913660 2.433601 3.387542 9 H 2.656862 2.068801 3.684838 2.754884 3.827495 10 H 3.913732 3.684889 4.977293 3.421066 4.279211 11 C 2.190778 2.337476 2.621770 2.748635 3.462458 12 H 2.392303 2.945935 2.537832 2.735840 3.115930 13 H 2.387740 2.229467 2.568717 3.365838 4.118153 14 C 2.942418 2.876417 3.691754 3.081783 3.910324 15 H 3.580723 3.187003 4.366083 3.862030 4.801458 16 H 3.580427 3.721155 4.343369 3.325298 3.972692 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 C 1.360803 2.133912 0.000000 9 H 2.150979 3.100288 1.085591 0.000000 10 H 2.139077 2.488145 1.081354 1.811420 0.000000 11 C 3.081574 3.910187 2.941315 2.875394 3.690620 12 H 3.325381 3.973106 3.579738 3.720290 4.342875 13 H 3.861370 4.800953 3.578911 3.184973 4.364154 14 C 2.748014 3.461523 2.189721 2.337282 2.620504 15 H 3.365448 4.117188 2.386860 2.229866 2.567014 16 H 2.735422 3.115027 2.392203 2.946607 2.537796 11 12 13 14 15 11 C 0.000000 12 H 1.083488 0.000000 13 H 1.082905 1.818300 0.000000 14 C 1.357063 2.135643 2.137770 0.000000 15 H 2.137758 3.090980 2.503435 1.082934 0.000000 16 H 2.135609 2.495776 3.091009 1.083511 1.818310 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): 4.3605535 3.7812694 2.4149477 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 143.7310029733 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000350 0.000001 -0.000119 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109538582082 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.61D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 0.015326457 -0.005833005 0.005785887 2 1 -0.000631565 0.000049135 -0.000719971 3 1 0.000835676 -0.000400182 0.000506627 4 6 -0.000022722 -0.003470433 0.000849001 5 1 -0.000278431 0.000217895 -0.000430839 6 6 -0.000041946 0.003468760 0.000853131 7 1 -0.000276318 -0.000220148 -0.000430981 8 6 0.015328672 0.005948062 0.005810032 9 1 -0.000631512 -0.000051930 -0.000721457 10 1 0.000833495 0.000406012 0.000505958 11 6 -0.016024955 0.003316375 -0.006360394 12 1 0.000379874 -0.000083543 0.000284949 13 1 0.000431717 -0.000087844 0.000078610 14 6 -0.016039756 -0.003433713 -0.006375524 15 1 0.000434586 0.000088905 0.000079938 16 1 0.000376727 0.000085653 0.000285033 ------------------------------------------------------------------- Cartesian Forces: Max 0.016039756 RMS 0.005114431 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 = 0.000017203 at pt 45 Maximum DWI gradient std dev = 0.020645548 at pt 25 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52235 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409470 -1.426688 0.530243 2 1 0 0.009651 -1.034309 1.459802 3 1 0 0.274849 -2.493677 0.420866 4 6 0 1.233884 -0.715778 -0.276348 5 1 0 1.811941 -1.208813 -1.058425 6 6 0 1.228895 0.723874 -0.276071 7 1 0 1.803555 1.221228 -1.057909 8 6 0 0.399437 1.428715 0.530720 9 1 0 0.002493 1.033212 1.460205 10 1 0 0.257656 2.494847 0.421896 11 6 0 -1.532278 -0.679435 -0.269977 12 1 0 -1.294851 -1.253926 -1.157212 13 1 0 -1.985885 -1.259454 0.523825 14 6 0 -1.536400 0.669975 -0.270321 15 1 0 -1.994033 1.247584 0.522957 16 1 0 -1.302562 1.245406 -1.157919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085309 0.000000 3 H 1.080996 1.810931 0.000000 4 C 1.354858 2.148121 2.137003 0.000000 5 H 2.130319 3.101639 2.490347 1.090357 0.000000 6 C 2.438548 2.755180 3.427617 1.439661 2.165018 7 H 3.387795 3.826801 4.280682 2.165030 2.430056 8 C 2.855420 2.661130 3.925907 2.438546 3.387787 9 H 2.661121 2.067533 3.686916 2.755160 3.826785 10 H 3.925967 3.686963 4.988553 3.427634 4.280683 11 C 2.229153 2.344273 2.652253 2.766408 3.476448 12 H 2.404592 2.932357 2.547798 2.731305 3.108690 13 H 2.401194 2.215605 2.577756 3.361959 4.114555 14 C 2.970405 2.878921 3.710399 3.097551 3.919482 15 H 3.595637 3.177965 4.376675 3.861752 4.797926 16 H 3.594583 3.710993 4.354484 3.325202 3.966512 6 7 8 9 10 6 C 0.000000 7 H 1.090351 0.000000 8 C 1.354884 2.130338 0.000000 9 H 2.148117 3.101625 1.085325 0.000000 10 H 2.137009 2.490327 1.081009 1.810958 0.000000 11 C 3.097320 3.919329 2.969332 2.877883 3.709260 12 H 3.325267 3.966909 3.593923 3.710117 4.353981 13 H 3.861118 4.797449 3.593892 3.175967 4.374772 14 C 2.765827 3.475554 2.228188 2.344111 2.651030 15 H 3.361545 4.113576 2.400327 2.215966 2.576040 16 H 2.730921 3.107821 2.404559 2.933048 2.547783 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082729 1.817537 0.000000 14 C 1.349416 2.132208 2.134338 0.000000 15 H 2.134330 3.093440 2.507051 1.082752 0.000000 16 H 2.132187 2.499343 3.093463 1.083343 1.817549 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): 4.3351726 3.7316072 2.3907524 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 143.4971657700 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106574205460 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 0.017291193 -0.006938498 0.006917826 2 1 -0.000503409 -0.000057748 -0.000663178 3 1 0.001228746 -0.000534996 0.000698319 4 6 0.000429787 -0.003230001 0.000641771 5 1 -0.000231056 0.000233418 -0.000448319 6 6 0.000413297 0.003231819 0.000645970 7 1 -0.000228951 -0.000235398 -0.000448641 8 6 0.017286649 0.007065598 0.006942608 9 1 -0.000503653 0.000055263 -0.000663212 10 1 0.001225421 0.000543244 0.000697921 11 6 -0.018577193 0.002776342 -0.007348879 12 1 0.000179584 -0.000093938 0.000199622 13 1 0.000202767 -0.000099031 -0.000003401 14 6 -0.018594109 -0.002910220 -0.007365250 15 1 0.000204538 0.000099452 -0.000002098 16 1 0.000176389 0.000094695 0.000198941 ------------------------------------------------------------------- Cartesian Forces: Max 0.018594109 RMS 0.005838312 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 = 0.000010735 at pt 45 Maximum DWI gradient std dev = 0.011141568 at pt 47 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.78354 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426172 -1.433368 0.536833 2 1 0 0.004530 -1.035208 1.453889 3 1 0 0.290379 -2.500077 0.429359 4 6 0 1.234359 -0.718770 -0.275735 5 1 0 1.809821 -1.206334 -1.063432 6 6 0 1.229355 0.726869 -0.275454 7 1 0 1.801458 1.218729 -1.062921 8 6 0 0.416133 1.435517 0.537333 9 1 0 -0.002631 1.034084 1.454296 10 1 0 0.273146 2.501350 0.430385 11 6 0 -1.550267 -0.676765 -0.277075 12 1 0 -1.293879 -1.255423 -1.156063 13 1 0 -1.985239 -1.260986 0.523775 14 6 0 -1.554404 0.667176 -0.277434 15 1 0 -1.993375 1.249114 0.522922 16 1 0 -1.301627 1.246903 -1.156778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085037 0.000000 3 H 1.080675 1.810308 0.000000 4 C 1.350586 2.145742 2.135722 0.000000 5 H 2.127646 3.102461 2.492168 1.090570 0.000000 6 C 2.443672 2.756036 3.433892 1.445647 2.166823 7 H 3.388841 3.826684 4.282497 2.166833 2.425077 8 C 2.868903 2.667203 3.939083 2.443670 3.388833 9 H 2.667195 2.069304 3.691429 2.756020 3.826671 10 H 3.939131 3.691470 5.001457 3.433906 4.282497 11 C 2.267423 2.354169 2.685423 2.784943 3.491274 12 H 2.419945 2.923390 2.563708 2.730377 3.105469 13 H 2.417600 2.208001 2.592817 3.361402 4.113964 14 C 2.999666 2.885457 3.732864 3.114169 3.930120 15 H 3.612493 3.174342 4.390981 3.863765 4.796878 16 H 3.610743 3.705356 4.369231 3.327361 3.963356 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350606 2.127659 0.000000 9 H 2.145741 3.102452 1.085050 0.000000 10 H 2.135727 2.492151 1.080686 1.810335 0.000000 11 C 3.113919 3.929951 2.998621 2.884411 3.731722 12 H 3.327411 3.963737 3.610109 3.704475 4.368721 13 H 3.863153 4.796422 3.610803 3.172373 4.389100 14 C 2.784400 3.490416 2.266541 2.354041 2.684239 15 H 3.360972 4.112976 2.416750 2.208337 2.591095 16 H 2.730026 3.104632 2.419977 2.924105 2.563715 11 12 13 14 15 11 C 0.000000 12 H 1.083143 0.000000 13 H 1.082532 1.816553 0.000000 14 C 1.343948 2.129847 2.131986 0.000000 15 H 2.131982 3.095317 2.510113 1.082551 0.000000 16 H 2.129836 2.502338 3.095334 1.083155 1.816566 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): 4.3078183 3.6790865 2.3650938 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 143.2267837527 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103391316224 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-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 0.017522104 -0.007221690 0.007286475 2 1 -0.000292560 -0.000181790 -0.000527971 3 1 0.001540943 -0.000610516 0.000828460 4 6 0.000814648 -0.002650741 0.000419799 5 1 -0.000156252 0.000226900 -0.000407833 6 6 0.000802915 0.002655298 0.000423518 7 1 -0.000154287 -0.000228388 -0.000408229 8 6 0.017512607 0.007348775 0.007310665 9 1 -0.000293082 0.000180615 -0.000527668 10 1 0.001537196 0.000620840 0.000828420 11 6 -0.019250692 0.002018445 -0.007586989 12 1 -0.000076950 -0.000087748 0.000088241 13 1 -0.000079437 -0.000094153 -0.000106248 14 6 -0.019268882 -0.002155414 -0.007602433 15 1 -0.000078255 0.000092933 -0.000105562 16 1 -0.000080016 0.000086632 0.000087355 ------------------------------------------------------------------- Cartesian Forces: Max 0.019268882 RMS 0.005979746 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 = 0.000006161 at pt 34 Maximum DWI gradient std dev = 0.007652792 at pt 47 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04476 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442600 -1.440086 0.543587 2 1 0 0.001924 -1.037531 1.449375 3 1 0 0.308912 -2.507064 0.439007 4 6 0 1.235182 -0.721126 -0.275340 5 1 0 1.808530 -1.203948 -1.067810 6 6 0 1.230168 0.729230 -0.275056 7 1 0 1.800187 1.216330 -1.067303 8 6 0 0.432551 1.442354 0.544109 9 1 0 -0.005244 1.036398 1.449787 10 1 0 0.291636 2.508460 0.440035 11 6 0 -1.568371 -0.674884 -0.284188 12 1 0 -1.295780 -1.256681 -1.155973 13 1 0 -1.987586 -1.262291 0.522444 14 6 0 -1.572523 0.665167 -0.284561 15 1 0 -1.995713 1.250399 0.521597 16 1 0 -1.303563 1.248141 -1.156699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.080394 1.809589 0.000000 4 C 1.347491 2.143753 2.134910 0.000000 5 H 2.125588 3.102859 2.493484 1.090804 0.000000 6 C 2.448749 2.757479 3.439796 1.450365 2.167980 7 H 3.390363 3.827180 4.284453 2.167989 2.420293 8 C 2.882458 2.674842 3.952751 2.448747 3.390356 9 H 2.674834 2.073941 3.698174 2.757465 3.827168 10 H 3.952788 3.698209 5.015554 3.439806 4.284453 11 C 2.305375 2.366977 2.721045 2.803948 3.506769 12 H 2.438054 2.918886 2.585044 2.732782 3.106009 13 H 2.436773 2.206324 2.613488 3.363859 4.116164 14 C 3.029628 2.895617 3.758510 3.131310 3.941902 15 H 3.631055 3.175838 4.408701 3.867906 4.798155 16 H 3.628585 3.704080 4.387245 3.331671 3.963050 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347505 2.125597 0.000000 9 H 2.143754 3.102854 1.084767 0.000000 10 H 2.134914 2.493470 1.080402 1.809615 0.000000 11 C 3.131045 3.941719 3.028608 2.894568 3.757367 12 H 3.331707 3.963415 3.627975 3.703199 4.386732 13 H 3.867312 4.797717 3.629414 3.173896 4.406837 14 C 2.803439 3.505944 2.304569 2.366884 2.719900 15 H 3.363418 4.115170 2.435943 2.206649 2.611769 16 H 2.732464 3.105201 2.438147 2.919629 2.585077 11 12 13 14 15 11 C 0.000000 12 H 1.082960 0.000000 13 H 1.082332 1.815409 0.000000 14 C 1.340058 2.128250 2.130406 0.000000 15 H 2.130405 3.096707 2.512703 1.082347 0.000000 16 H 2.128244 2.504835 3.096720 1.082969 1.815421 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): 4.2796665 3.6247834 2.3385609 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 142.9297586119 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100211114400 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-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 0.016870337 -0.006979669 0.007156752 2 1 -0.000086566 -0.000289165 -0.000377681 3 1 0.001752947 -0.000633001 0.000895882 4 6 0.001068256 -0.002053297 0.000273575 5 1 -0.000083456 0.000210922 -0.000345506 6 6 0.001060772 0.002059718 0.000276882 7 1 -0.000081678 -0.000211898 -0.000345909 8 6 0.016858146 0.007100733 0.007178915 9 1 -0.000087510 0.000289266 -0.000377141 10 1 0.001749219 0.000644784 0.000896142 11 6 -0.018859401 0.001379812 -0.007397198 12 1 -0.000308609 -0.000075582 -0.000014309 13 1 -0.000332363 -0.000083253 -0.000197257 14 6 -0.018877090 -0.001512799 -0.007410874 15 1 -0.000331604 0.000080553 -0.000196976 16 1 -0.000311401 0.000072877 -0.000015297 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877090 RMS 0.005804644 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= -0.0001447752 Current lowest Hessian eigenvalue = 0.0000208366 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003503 at pt 34 Maximum DWI gradient std dev = 0.005488633 at pt 47 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30602 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458767 -1.446690 0.550368 2 1 0 0.001508 -1.041113 1.446187 3 1 0 0.330083 -2.514405 0.449524 4 6 0 1.236260 -0.722982 -0.275065 5 1 0 1.807956 -1.201652 -1.071582 6 6 0 1.231240 0.731092 -0.274778 7 1 0 1.799633 1.214026 -1.071080 8 6 0 0.448706 1.449073 0.550910 9 1 0 -0.005672 1.039983 1.446607 10 1 0 0.312764 2.515942 0.450556 11 6 0 -1.586498 -0.673551 -0.291271 12 1 0 -1.300214 -1.257739 -1.156832 13 1 0 -1.992603 -1.263411 0.520003 14 6 0 -1.590665 0.663707 -0.291657 15 1 0 -2.000724 1.251481 0.519159 16 1 0 -1.308029 1.249161 -1.157568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084468 0.000000 3 H 1.080160 1.808836 0.000000 4 C 1.345210 2.142085 2.134335 0.000000 5 H 2.123929 3.102932 2.494232 1.091055 0.000000 6 C 2.453632 2.759469 3.445279 1.454082 2.168639 7 H 3.392112 3.828255 4.286375 2.168647 2.415693 8 C 2.895780 2.683753 3.966549 2.453630 3.392107 9 H 2.683746 2.081108 3.706829 2.759456 3.828244 10 H 3.966576 3.706859 5.030377 3.445286 4.286375 11 C 2.342906 2.382358 2.758768 2.823237 3.522796 12 H 2.458505 2.918410 2.611025 2.738097 3.109844 13 H 2.458399 2.209912 2.639094 3.368939 4.120825 14 C 3.059894 2.908870 3.786689 3.148759 3.954551 15 H 3.651054 3.181871 4.429380 3.873933 4.801496 16 H 3.647770 3.706722 4.408014 3.337899 3.965255 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345221 2.123936 0.000000 9 H 2.142086 3.102929 1.084475 0.000000 10 H 2.134338 2.494221 1.080167 1.808860 0.000000 11 C 3.148482 3.954356 3.058898 2.907823 3.785548 12 H 3.337922 3.965605 3.647181 3.705841 4.407500 13 H 3.873355 4.801072 3.649454 3.179955 4.427533 14 C 2.822760 3.521998 2.342168 2.382299 2.757662 15 H 3.368491 4.119827 2.457591 2.210232 2.637384 16 H 2.737811 3.109064 2.458655 2.919182 2.611086 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.082138 1.814169 0.000000 14 C 1.337264 2.127168 2.129349 0.000000 15 H 2.129350 3.097716 2.514906 1.082150 0.000000 16 H 2.127166 2.506912 3.097726 1.082794 1.814179 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): 4.2515845 3.5695218 2.3115911 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 142.6146588993 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971509588247E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015793691 -0.006446426 0.006741182 2 1 0.000078992 -0.000366377 -0.000242540 3 1 0.001865662 -0.000614586 0.000909425 4 6 0.001212376 -0.001545337 0.000203240 5 1 -0.000024110 0.000191812 -0.000281160 6 6 0.001208129 0.001552879 0.000206211 7 1 -0.000022520 -0.000192344 -0.000281525 8 6 0.015780333 0.006558668 0.006760660 9 1 0.000077670 0.000367490 -0.000241856 10 1 0.001862229 0.000627175 0.000909905 11 6 -0.017898621 0.000921698 -0.006977671 12 1 -0.000483355 -0.000062491 -0.000094693 13 1 -0.000525362 -0.000071218 -0.000263126 14 6 -0.017914401 -0.001046974 -0.006989245 15 1 -0.000524887 0.000067394 -0.000263101 16 1 -0.000485824 0.000058638 -0.000095705 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914401 RMS 0.005465738 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 = 0.000001973 at pt 34 Maximum DWI gradient std dev = 0.004116538 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56729 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474697 -1.453081 0.557093 2 1 0 0.002918 -1.045746 1.444184 3 1 0 0.353448 -2.521885 0.460626 4 6 0 1.237540 -0.724446 -0.274838 5 1 0 1.807978 -1.199435 -1.074813 6 6 0 1.232516 0.732564 -0.274548 7 1 0 1.799674 1.211805 -1.074316 8 6 0 0.464621 1.455578 0.557654 9 1 0 -0.004280 1.044633 1.444613 10 1 0 0.336089 2.523578 0.461664 11 6 0 -1.604606 -0.672592 -0.298299 12 1 0 -1.306774 -1.258630 -1.158499 13 1 0 -1.999914 -1.264379 0.516650 14 6 0 -1.608787 0.662621 -0.298696 15 1 0 -2.008031 1.252398 0.515806 16 1 0 -1.314619 1.250000 -1.159248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084171 0.000000 3 H 1.079976 1.808105 0.000000 4 C 1.343483 2.140692 2.133849 0.000000 5 H 2.122521 3.102775 2.494415 1.091318 0.000000 6 C 2.458243 2.761944 3.450315 1.457019 2.168917 7 H 3.393918 3.829845 4.288129 2.168923 2.411254 8 C 2.908677 2.693646 3.980199 2.458241 3.393914 9 H 2.693638 2.090392 3.717021 2.761932 3.829834 10 H 3.980218 3.717045 5.045493 3.450320 4.288128 11 C 2.379991 2.399922 2.798183 2.842715 3.539247 12 H 2.480867 2.921399 2.640779 2.745859 3.116438 13 H 2.482125 2.217985 2.668852 3.376254 4.127592 14 C 3.090222 2.924678 3.816807 3.166402 3.967858 15 H 3.672228 3.191750 4.452509 3.881593 4.806608 16 H 3.667987 3.712710 4.430977 3.345763 3.969569 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343492 2.122526 0.000000 9 H 2.140693 3.102773 1.084178 0.000000 10 H 2.133851 2.494407 1.079981 1.808126 0.000000 11 C 3.166116 3.967653 3.089249 2.923636 3.815671 12 H 3.345776 3.969906 3.667417 3.711833 4.430466 13 H 3.881028 4.806197 3.670665 3.189861 4.450680 14 C 2.842266 3.538474 2.379314 2.399897 2.797115 15 H 3.375801 4.126591 2.481339 2.218303 2.667157 16 H 2.745603 3.115685 2.481070 2.922201 2.640870 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.081954 1.812899 0.000000 14 C 1.335219 2.126424 2.128638 0.000000 15 H 2.128639 3.098439 2.516791 1.081964 0.000000 16 H 2.126425 2.508643 3.098446 1.082635 1.812907 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): 4.2241498 3.5138749 2.2844793 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 142.2881371003 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942728253301E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-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 0.014532933 -0.005780611 0.006186028 2 1 0.000197908 -0.000411886 -0.000133447 3 1 0.001891452 -0.000568144 0.000882020 4 6 0.001286647 -0.001144068 0.000183994 5 1 0.000019433 0.000172393 -0.000223979 6 6 0.001284669 0.001152241 0.000186676 7 1 0.000020853 -0.000172576 -0.000224283 8 6 0.014519401 0.005882948 0.006202667 9 1 0.000196306 0.000413700 -0.000132691 10 1 0.001888460 0.000580960 0.000882636 11 6 -0.016658610 0.000611130 -0.006446019 12 1 -0.000597335 -0.000050354 -0.000150708 13 1 -0.000655583 -0.000059705 -0.000302784 14 6 -0.016671793 -0.000726958 -0.006455516 15 1 -0.000655277 0.000055138 -0.000302902 16 1 -0.000599464 0.000045791 -0.000151690 ------------------------------------------------------------------- Cartesian Forces: Max 0.016671793 RMS 0.005050106 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 = 0.000001073 at pt 34 Maximum DWI gradient std dev = 0.003251119 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82859 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490419 -1.459208 0.563717 2 1 0 0.005827 -1.051220 1.443202 3 1 0 0.378545 -2.529318 0.472059 4 6 0 1.238997 -0.725604 -0.274612 5 1 0 1.808484 -1.197283 -1.077589 6 6 0 1.233972 0.733731 -0.274319 7 1 0 1.800198 1.209653 -1.077096 8 6 0 0.480329 1.461815 0.564295 9 1 0 -0.001393 1.050131 1.443641 10 1 0 0.361147 2.531180 0.473106 11 6 0 -1.622689 -0.671889 -0.305261 12 1 0 -1.315071 -1.259383 -1.160836 13 1 0 -2.009169 -1.265220 0.512571 14 6 0 -1.626883 0.661793 -0.305667 15 1 0 -2.017283 1.253175 0.511725 16 1 0 -1.322943 1.250690 -1.161596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083871 0.000000 3 H 1.079839 1.807432 0.000000 4 C 1.342140 2.139537 2.133373 0.000000 5 H 2.121270 3.102466 2.494084 1.091590 0.000000 6 C 2.462551 2.764827 3.454899 1.459344 2.168899 7 H 3.395675 3.831868 4.289625 2.168904 2.406950 8 C 2.921040 2.704250 3.993496 2.462549 3.395672 9 H 2.704243 2.101363 3.728375 2.764814 3.831857 10 H 3.993509 3.728394 5.060528 3.454902 4.289624 11 C 2.416655 2.419313 2.838874 2.862354 3.556048 12 H 2.504757 2.927305 2.673465 2.755644 3.125281 13 H 2.507626 2.229816 2.701993 3.385473 4.136146 14 C 3.120487 2.942566 3.848349 3.184196 3.981680 15 H 3.694360 3.204818 4.477591 3.890663 4.813228 16 H 3.688975 3.721477 4.455598 3.354999 3.975609 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342147 2.121275 0.000000 9 H 2.139538 3.102465 1.083876 0.000000 10 H 2.133375 2.494078 1.079843 1.807451 0.000000 11 C 3.183903 3.981468 3.119536 2.941532 3.847221 12 H 3.355002 3.975934 3.688422 3.720606 4.455092 13 H 3.890111 4.812828 3.692830 3.202953 4.475780 14 C 2.861931 3.555297 2.416032 2.419319 2.837844 15 H 3.385018 4.135143 2.506862 2.230136 2.700318 16 H 2.755417 3.124554 2.505008 2.928136 2.673587 11 12 13 14 15 11 C 0.000000 12 H 1.082491 0.000000 13 H 1.081784 1.811655 0.000000 14 C 1.333689 2.125902 2.128153 0.000000 15 H 2.128155 3.098954 2.518408 1.081793 0.000000 16 H 2.125904 2.510086 3.098958 1.082494 1.811662 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): 4.1977142 3.4582040 2.2574051 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 141.9549381989 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916078720865E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-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 0.013216112 -0.005077321 0.005579766 2 1 0.000276570 -0.000429535 -0.000050870 3 1 0.001847228 -0.000504994 0.000826516 4 6 0.001322499 -0.000838175 0.000193278 5 1 0.000048688 0.000153725 -0.000176950 6 6 0.001322007 0.000846699 0.000195703 7 1 0.000049956 -0.000153649 -0.000177182 8 6 0.013203053 0.005169613 0.005593702 9 1 0.000274793 0.000431791 -0.000050106 10 1 0.001844741 0.000517519 0.000827199 11 6 -0.015305709 0.000403869 -0.005870494 12 1 -0.000659136 -0.000039763 -0.000185146 13 1 -0.000731971 -0.000049134 -0.000320526 14 6 -0.015316161 -0.000509655 -0.005878121 15 1 -0.000731744 0.000044155 -0.000320707 16 1 -0.000660926 0.000034855 -0.000186061 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316161 RMS 0.004606981 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 = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002726608 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08990 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505964 -1.465040 0.570222 2 1 0 0.009982 -1.057330 1.443091 3 1 0 0.404919 -2.536553 0.483612 4 6 0 1.240634 -0.726522 -0.274357 5 1 0 1.809375 -1.195189 -1.079997 6 6 0 1.235609 0.734659 -0.274061 7 1 0 1.801106 1.207562 -1.079507 8 6 0 0.495858 1.467756 0.570816 9 1 0 0.002737 1.056274 1.443541 10 1 0 0.387486 2.538592 0.484669 11 6 0 -1.640763 -0.671366 -0.312152 12 1 0 -1.324771 -1.260021 -1.163714 13 1 0 -2.020074 -1.265948 0.507919 14 6 0 -1.644967 0.661145 -0.312567 15 1 0 -2.028185 1.253830 0.507071 16 1 0 -1.332669 1.251256 -1.164487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083571 0.000000 3 H 1.079745 1.806842 0.000000 4 C 1.341068 2.138590 2.132873 0.000000 5 H 2.120124 3.102063 2.493317 1.091866 0.000000 6 C 2.466551 2.768031 3.459038 1.461190 2.168653 7 H 3.397323 3.834235 4.290813 2.168657 2.402765 8 C 2.932813 2.715326 4.006290 2.466549 3.397320 9 H 2.715318 2.113616 3.740537 2.768018 3.834224 10 H 4.006299 3.740553 5.075175 3.459039 4.290813 11 C 2.452945 2.440247 2.880448 2.882173 3.573154 12 H 2.529854 2.935658 2.708329 2.767107 3.135935 13 H 2.534638 2.244816 2.737813 3.396345 4.146224 14 C 3.150633 2.962153 3.880877 3.202152 3.995924 15 H 3.717279 3.220516 4.504170 3.900975 4.821136 16 H 3.710532 3.732524 4.481398 3.365386 3.983048 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120127 0.000000 9 H 2.138590 3.102063 1.083575 0.000000 10 H 2.132876 2.493314 1.079749 1.806857 0.000000 11 C 3.201855 3.995706 3.149702 2.961130 3.879761 12 H 3.365380 3.983361 3.709994 3.731660 4.480899 13 H 3.900436 4.820746 3.715779 3.218676 4.502379 14 C 2.881771 3.572421 2.452370 2.440281 2.879455 15 H 3.395888 4.145220 2.533895 2.245139 2.736162 16 H 2.766908 3.135232 2.530150 2.936518 2.708484 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081629 1.810481 0.000000 14 C 1.332518 2.125525 2.127814 0.000000 15 H 2.127817 3.099317 2.519792 1.081637 0.000000 16 H 2.125528 2.511289 3.099320 1.082372 1.810485 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): 4.1724809 3.4027168 2.2304681 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 141.6182884865 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891692772950E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.33D-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 0.011911590 -0.004388502 0.004971731 2 1 0.000324799 -0.000424871 0.000009189 3 1 0.001750416 -0.000434077 0.000753753 4 6 0.001339924 -0.000609816 0.000215795 5 1 0.000066429 0.000136085 -0.000139985 6 6 0.001340353 0.000618538 0.000217975 7 1 0.000067561 -0.000135833 -0.000140146 8 6 0.011899423 0.004471050 0.004983251 9 1 0.000322949 0.000427370 0.000009921 10 1 0.001748436 0.000445955 0.000754446 11 6 -0.013933903 0.000265364 -0.005290092 12 1 -0.000680840 -0.000030844 -0.000202419 13 1 -0.000766611 -0.000039630 -0.000321927 14 6 -0.013941816 -0.000361141 -0.005296125 15 1 -0.000766406 0.000034489 -0.000322125 16 1 -0.000682303 0.000025862 -0.000203243 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941816 RMS 0.004163802 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442269 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35122 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521358 -1.470562 0.576600 2 1 0 0.015213 -1.063886 1.443733 3 1 0 0.432138 -2.543467 0.495109 4 6 0 1.242468 -0.727250 -0.274052 5 1 0 1.810570 -1.193148 -1.082121 6 6 0 1.237443 0.735399 -0.273753 7 1 0 1.802318 1.205526 -1.081633 8 6 0 0.511236 1.473383 0.577208 9 1 0 0.007939 1.062870 1.444194 10 1 0 0.414674 2.545690 0.496177 11 6 0 -1.658856 -0.670971 -0.318975 12 1 0 -1.335609 -1.260562 -1.167027 13 1 0 -2.032404 -1.266576 0.502816 14 6 0 -1.663069 0.660627 -0.319397 15 1 0 -2.040511 1.254375 0.501966 16 1 0 -1.343529 1.251717 -1.167811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083276 0.000000 3 H 1.079689 1.806343 0.000000 4 C 1.340194 2.137817 2.132343 0.000000 5 H 2.119051 3.101604 2.492205 1.092143 0.000000 6 C 2.470251 2.771467 3.462749 1.462658 2.168232 7 H 3.398829 3.836854 4.291673 2.168235 2.398689 8 C 2.943963 2.726654 4.018468 2.470249 3.398828 9 H 2.726646 2.126769 3.753183 2.771454 3.836843 10 H 4.018474 3.753195 5.089188 3.462749 4.291674 11 C 2.488922 2.462525 2.922539 2.902218 3.590540 12 H 2.555907 2.946093 2.744717 2.779983 3.148046 13 H 2.562959 2.262552 2.775695 3.408692 4.157627 14 C 3.180644 2.983153 3.914018 3.220311 4.010536 15 H 3.740859 3.238405 4.531849 3.912415 4.830168 16 H 3.732502 3.745445 4.507962 3.376758 3.991622 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119055 0.000000 9 H 2.137817 3.101604 1.083279 0.000000 10 H 2.132345 2.492204 1.079691 1.806356 0.000000 11 C 3.220012 4.010314 3.179733 2.982143 3.912916 12 H 3.376744 3.991926 3.731977 3.744587 4.507471 13 H 3.911888 4.829789 3.739387 3.236589 4.530078 14 C 2.901835 3.589823 2.488389 2.462584 2.921582 15 H 3.408234 4.156622 2.562234 2.262878 2.774069 16 H 2.779809 3.147366 2.556243 2.946980 2.744904 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081491 1.809402 0.000000 14 C 1.331605 2.125246 2.127569 0.000000 15 H 2.127572 3.099570 2.520964 1.081497 0.000000 16 H 2.125249 2.512291 3.099571 1.082266 1.809404 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): 4.1485667 3.3475178 2.2037169 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 141.2803139208 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869592017750E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=1.70D-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=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010655518 -0.003739711 0.004387879 2 1 0.000351657 -0.000403485 0.000051786 3 1 0.001616914 -0.000362039 0.000672065 4 6 0.001350134 -0.000441734 0.000242133 5 1 0.000075483 0.000119457 -0.000111712 6 6 0.001351068 0.000450599 0.000244101 7 1 0.000076494 -0.000119093 -0.000111809 8 6 0.010644543 0.003813041 0.004397291 9 1 0.000349815 0.000406092 0.000052470 10 1 0.001615410 0.000373012 0.000672730 11 6 -0.012595558 0.000172143 -0.004726682 12 1 -0.000673894 -0.000023534 -0.000206854 13 1 -0.000770733 -0.000031277 -0.000312115 14 6 -0.012601277 -0.000258295 -0.004731403 15 1 -0.000770522 0.000026159 -0.000312301 16 1 -0.000675051 0.000018665 -0.000207579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601277 RMS 0.003735564 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327217 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.61255 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536621 -1.475758 0.582850 2 1 0 0.021421 -1.070712 1.445041 3 1 0 0.459797 -2.549966 0.506405 4 6 0 1.244529 -0.727827 -0.273681 5 1 0 1.812001 -1.191163 -1.084034 6 6 0 1.239507 0.735990 -0.273379 7 1 0 1.803767 1.203549 -1.083548 8 6 0 0.526484 1.478684 0.583471 9 1 0 0.014114 1.069742 1.445513 10 1 0 0.442304 2.552376 0.507485 11 6 0 -1.677003 -0.670671 -0.325733 12 1 0 -1.347379 -1.261021 -1.170681 13 1 0 -2.045992 -1.267109 0.497352 14 6 0 -1.681223 0.660203 -0.326161 15 1 0 -2.054095 1.254819 0.496498 16 1 0 -1.355317 1.252091 -1.171477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082990 0.000000 3 H 1.079662 1.805936 0.000000 4 C 1.339470 2.137187 2.131790 0.000000 5 H 2.118040 3.101114 2.490843 1.092418 0.000000 6 C 2.473663 2.775045 3.466053 1.463826 2.167679 7 H 3.400180 3.839633 4.292212 2.167682 2.394726 8 C 2.954460 2.738031 4.029939 2.473660 3.400179 9 H 2.738023 2.140466 3.766011 2.775032 3.839622 10 H 4.029942 3.766021 5.102372 3.466052 4.292213 11 C 2.524642 2.486024 2.964813 2.922555 3.608197 12 H 2.582720 2.958350 2.782064 2.794082 3.161340 13 H 2.592438 2.282736 2.815099 3.422404 4.170211 14 C 3.210523 3.005365 3.947444 3.238736 4.025487 15 H 3.765012 3.258158 4.560278 3.924918 4.840208 16 H 3.754764 3.759919 4.534927 3.389000 4.001131 6 7 8 9 10 6 C 0.000000 7 H 1.092417 0.000000 8 C 1.339473 2.118043 0.000000 9 H 2.137187 3.101115 1.082993 0.000000 10 H 2.131792 2.490844 1.079663 1.805947 0.000000 11 C 3.238436 4.025264 3.209632 3.004368 3.946359 12 H 3.388980 4.001428 3.754251 3.759069 4.534447 13 H 3.924402 4.839839 3.763566 3.256366 4.558529 14 C 2.922189 3.607494 2.524145 2.486106 2.963891 15 H 3.421944 4.169205 2.591730 2.283062 2.813500 16 H 2.793931 3.160681 2.583092 2.959262 2.782283 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081369 1.808434 0.000000 14 C 1.330881 2.125034 2.127384 0.000000 15 H 2.127387 3.099740 2.521941 1.081374 0.000000 16 H 2.125036 2.513125 3.099740 1.082175 1.808435 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): 4.1260441 3.2926465 2.1771706 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 140.9423954599 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849728248204E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.60D-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=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.60D-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 0.009466642 -0.003141792 0.003841060 2 1 0.000363969 -0.000370271 0.000081492 3 1 0.001460372 -0.000293487 0.000587511 4 6 0.001358309 -0.000319287 0.000266753 5 1 0.000078403 0.000103727 -0.000090461 6 6 0.001359510 0.000328233 0.000268502 7 1 0.000079305 -0.000103303 -0.000090505 8 6 0.009457003 0.003206582 0.003848742 9 1 0.000362222 0.000372910 0.000082080 10 1 0.001459287 0.000303377 0.000588130 11 6 -0.011319283 0.000108978 -0.004192139 12 1 -0.000647568 -0.000017697 -0.000202155 13 1 -0.000753377 -0.000024132 -0.000295128 14 6 -0.011323201 -0.000186062 -0.004195814 15 1 -0.000753144 0.000019165 -0.000295293 16 1 -0.000648450 0.000013060 -0.000202776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323201 RMS 0.003330264 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002321258 at pt 71 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87388 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551765 -1.480612 0.588973 2 1 0 0.028561 -1.077636 1.446962 3 1 0 0.487511 -2.555976 0.517379 4 6 0 1.246860 -0.728286 -0.273234 5 1 0 1.813620 -1.189243 -1.085803 6 6 0 1.241840 0.736464 -0.272929 7 1 0 1.805403 1.201637 -1.085317 8 6 0 0.541612 1.483642 0.589606 9 1 0 0.021222 1.076717 1.447445 10 1 0 0.469995 2.558572 0.518472 11 6 0 -1.695240 -0.670443 -0.332429 12 1 0 -1.359925 -1.261413 -1.174602 13 1 0 -2.060719 -1.267556 0.491592 14 6 0 -1.699464 0.659851 -0.332863 15 1 0 -2.068816 1.255169 0.490736 16 1 0 -1.367879 1.252393 -1.175408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082717 0.000000 3 H 1.079658 1.805615 0.000000 4 C 1.338862 2.136673 2.131228 0.000000 5 H 2.117085 3.100611 2.489321 1.092688 0.000000 6 C 2.476793 2.778674 3.468971 1.464758 2.167035 7 H 3.401369 3.842485 4.292450 2.167038 2.390894 8 C 2.964271 2.749259 4.040625 2.476790 3.401369 9 H 2.749251 2.154366 3.778744 2.778662 3.842474 10 H 4.040627 3.778752 5.114578 3.468970 4.292452 11 C 2.560153 2.510683 3.006960 2.943264 3.626130 12 H 2.610134 2.972249 2.819878 2.809274 3.175607 13 H 2.622965 2.305188 2.855550 3.437419 4.183875 14 C 3.240277 3.028648 3.980868 3.257500 4.040770 15 H 3.789669 3.279534 4.589155 3.938458 4.851178 16 H 3.777219 3.775699 4.561981 3.402039 4.011427 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117087 0.000000 9 H 2.136672 3.100611 1.082720 0.000000 10 H 2.131229 2.489322 1.079659 1.805625 0.000000 11 C 3.257202 4.040547 3.239404 3.027666 3.979800 12 H 3.402015 4.011719 3.776718 3.774858 4.561512 13 H 3.937954 4.850820 3.788248 3.277766 4.587427 14 C 2.942912 3.625440 2.559688 2.510784 3.006072 15 H 3.436958 4.182867 2.622272 2.305514 2.853978 16 H 2.809143 3.174966 2.610538 2.973183 2.820127 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081263 1.807582 0.000000 14 C 1.330300 2.124868 2.127235 0.000000 15 H 2.127238 3.099849 2.522738 1.081268 0.000000 16 H 2.124871 2.513819 3.099848 1.082098 1.807582 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): 4.1049683 3.2381048 2.1508333 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 140.6054418574 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832008120757E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-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 0.008354287 -0.002598227 0.003337172 2 1 0.000366290 -0.000329311 0.000101718 3 1 0.001292102 -0.000231348 0.000504425 4 6 0.001365962 -0.000230649 0.000286322 5 1 0.000077218 0.000088811 -0.000074557 6 6 0.001367257 0.000239678 0.000287885 7 1 0.000078015 -0.000088364 -0.000074558 8 6 0.008346110 0.002655125 0.003343396 9 1 0.000364690 0.000331921 0.000102223 10 1 0.001291374 0.000240083 0.000504980 11 6 -0.010120016 0.000066041 -0.003692596 12 1 -0.000608852 -0.000013135 -0.000191235 13 1 -0.000721340 -0.000018202 -0.000273913 14 6 -0.010122509 -0.000134696 -0.003695447 15 1 -0.000721090 0.000013470 -0.000274055 16 1 -0.000609497 0.000008805 -0.000191757 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122509 RMS 0.002951983 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002373167 at pt 71 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13521 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566794 -1.485101 0.594968 2 1 0 0.036627 -1.084492 1.449462 3 1 0 0.514923 -2.561440 0.527932 4 6 0 1.249510 -0.728649 -0.272704 5 1 0 1.815388 -1.187401 -1.087481 6 6 0 1.244492 0.736844 -0.272396 7 1 0 1.807188 1.199807 -1.086995 8 6 0 0.556627 1.488234 0.595612 9 1 0 0.029254 1.083630 1.449955 10 1 0 0.497388 2.564222 0.529037 11 6 0 -1.713603 -0.670269 -0.339064 12 1 0 -1.373127 -1.261750 -1.178721 13 1 0 -2.076499 -1.267924 0.485586 14 6 0 -1.717830 0.659553 -0.339503 15 1 0 -2.084590 1.255434 0.484727 16 1 0 -1.381095 1.252635 -1.179537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082462 0.000000 3 H 1.079671 1.805370 0.000000 4 C 1.338348 2.136249 2.130671 0.000000 5 H 2.116188 3.100107 2.487720 1.092948 0.000000 6 C 2.479645 2.782265 3.471524 1.465502 2.166335 7 H 3.402398 3.845324 4.292426 2.166337 2.387223 8 C 2.973352 2.760140 4.050454 2.479642 3.402397 9 H 2.760132 2.168134 3.791113 2.782253 3.845314 10 H 4.050454 3.791120 5.125692 3.471523 4.292427 11 C 2.595491 2.536476 3.048694 2.964430 3.644356 12 H 2.638020 2.987670 2.857725 2.825472 3.190687 13 H 2.654454 2.329808 2.896627 3.453716 4.198549 14 C 3.269906 3.052902 4.014029 3.276686 4.056395 15 H 3.814777 3.302352 4.618210 3.953037 4.863035 16 H 3.799782 3.792589 4.588846 3.415833 4.022407 6 7 8 9 10 6 C 0.000000 7 H 1.092947 0.000000 8 C 1.338351 2.116190 0.000000 9 H 2.136248 3.100107 1.082464 0.000000 10 H 2.130673 2.487723 1.079672 1.805378 0.000000 11 C 3.276391 4.056175 3.269051 3.051934 4.012980 12 H 3.415806 4.022696 3.799292 3.791757 4.588390 13 H 3.952545 4.862688 3.813380 3.300608 4.616505 14 C 2.964090 3.643676 2.595055 2.536594 3.047838 15 H 3.453253 4.197540 2.653774 2.330133 2.895081 16 H 2.825358 3.190063 2.638452 2.988625 2.858003 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081172 1.806845 0.000000 14 C 1.329829 2.124738 2.127107 0.000000 15 H 2.127110 3.099911 2.523371 1.081176 0.000000 16 H 2.124740 2.514398 3.099910 1.082033 1.806845 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): 4.0853937 3.1838772 2.1247038 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 140.2700952886 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816308934483E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 0.007322878 -0.002109250 0.002878419 2 1 0.000361350 -0.000283946 0.000114781 3 1 0.001121280 -0.000177285 0.000425873 4 6 0.001372164 -0.000166632 0.000298860 5 1 0.000073586 0.000074680 -0.000062515 6 6 0.001373458 0.000175728 0.000300257 7 1 0.000074284 -0.000074234 -0.000062482 8 6 0.007316204 0.002158922 0.002883442 9 1 0.000359940 0.000286489 0.000115202 10 1 0.001120842 0.000184846 0.000426360 11 6 -0.009004758 0.000036934 -0.003230871 12 1 -0.000562833 -0.000009630 -0.000176322 13 1 -0.000679608 -0.000013428 -0.000250526 14 6 -0.009006162 -0.000097829 -0.003233081 15 1 -0.000679347 0.000008988 -0.000250645 16 1 -0.000563278 0.000005648 -0.000176754 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006162 RMS 0.002602620 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441576 at pt 71 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581701 -1.489198 0.600835 2 1 0 0.045626 -1.091110 1.452519 3 1 0 0.541701 -2.566319 0.537982 4 6 0 1.252533 -0.728935 -0.272086 5 1 0 1.817287 -1.185661 -1.089112 6 6 0 1.247518 0.737151 -0.271776 7 1 0 1.809103 1.198079 -1.088625 8 6 0 0.571521 1.492431 0.601489 9 1 0 0.038220 1.090311 1.453021 10 1 0 0.524150 2.569281 0.539099 11 6 0 -1.732125 -0.670139 -0.345638 12 1 0 -1.386893 -1.262041 -1.182980 13 1 0 -2.093270 -1.268221 0.479372 14 6 0 -1.736355 0.659298 -0.346081 15 1 0 -2.101353 1.255622 0.478510 16 1 0 -1.394870 1.252829 -1.183806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082226 0.000000 3 H 1.079695 1.805190 0.000000 4 C 1.337911 2.135897 2.130135 0.000000 5 H 2.115355 3.099614 2.486116 1.093196 0.000000 6 C 2.482215 2.785727 3.473730 1.466094 2.165613 7 H 3.403270 3.848070 4.292185 2.165615 2.383754 8 C 2.981646 2.770469 4.059357 2.482212 3.403269 9 H 2.770462 2.181434 3.802859 2.785715 3.848061 10 H 4.059356 3.802865 5.135631 3.473729 4.292187 11 C 2.630677 2.563393 3.089752 2.986143 3.662901 12 H 2.666263 3.004527 2.895225 2.842622 3.206464 13 H 2.686829 2.356535 2.937952 3.471298 4.214191 14 C 3.299403 3.078042 4.046691 3.296379 4.072387 15 H 3.840283 3.326464 4.647204 3.968678 4.875760 16 H 3.822367 3.810418 4.615274 3.430359 4.034000 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115358 0.000000 9 H 2.135896 3.099614 1.082228 0.000000 10 H 2.130137 2.486118 1.079696 1.805197 0.000000 11 C 3.296087 4.072170 3.298567 3.077090 4.045662 12 H 3.430332 4.034289 3.821889 3.809595 4.614832 13 H 3.968199 4.875425 3.838909 3.324743 4.645523 14 C 2.985813 3.662230 2.630265 2.563524 3.088926 15 H 3.470832 4.213180 2.686161 2.356856 2.936433 16 H 2.842523 3.205855 2.666718 3.005498 2.895529 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081096 1.806217 0.000000 14 C 1.329443 2.124633 2.126991 0.000000 15 H 2.126994 3.099940 2.523856 1.081099 0.000000 16 H 2.124635 2.514883 3.099938 1.081977 1.806216 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): 4.0673810 3.1299459 2.0987822 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 139.9368758850 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802489166171E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.61D-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=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 0.006374297 -0.001674158 0.002465007 2 1 0.000350660 -0.000236953 0.000122082 3 1 0.000955226 -0.000131920 0.000354044 4 6 0.001374527 -0.000120350 0.000303323 5 1 0.000068856 0.000061388 -0.000053070 6 6 0.001375772 0.000129484 0.000304571 7 1 0.000069460 -0.000060956 -0.000053013 8 6 0.006369109 0.001717254 0.002469046 9 1 0.000349469 0.000239398 0.000122427 10 1 0.000955013 0.000138344 0.000354462 11 6 -0.007975879 0.000017407 -0.002807878 12 1 -0.000513160 -0.000006966 -0.000159100 13 1 -0.000631844 -0.000009694 -0.000226378 14 6 -0.007976480 -0.000071204 -0.002809595 15 1 -0.000631582 0.000005579 -0.000226478 16 1 -0.000513443 0.000003347 -0.000159452 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976480 RMS 0.002282832 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496877 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65786 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596472 -1.492866 0.606571 2 1 0 0.055561 -1.097323 1.456108 3 1 0 0.567545 -2.570586 0.547475 4 6 0 1.255987 -0.729159 -0.271382 5 1 0 1.819314 -1.184049 -1.090722 6 6 0 1.250975 0.737398 -0.271069 7 1 0 1.811148 1.196479 -1.090233 8 6 0 0.586281 1.496199 0.607234 9 1 0 0.048123 1.096593 1.456619 10 1 0 0.549984 2.573721 0.548604 11 6 0 -1.750836 -0.670043 -0.352144 12 1 0 -1.401145 -1.262297 -1.187324 13 1 0 -2.110979 -1.268457 0.472981 14 6 0 -1.755066 0.659076 -0.352591 15 1 0 -2.119054 1.255742 0.472116 16 1 0 -1.409129 1.252983 -1.188159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082013 0.000000 3 H 1.079726 1.805060 0.000000 4 C 1.337538 2.135600 2.129632 0.000000 5 H 2.114595 3.099143 2.484572 1.093426 0.000000 6 C 2.484492 2.788970 3.475607 1.466565 2.164901 7 H 3.403991 3.850645 4.291784 2.164903 2.380542 8 C 2.989083 2.780038 4.067267 2.484490 3.403991 9 H 2.780031 2.193929 3.813731 2.788960 3.850636 10 H 4.067266 3.813737 5.144337 3.475606 4.291786 11 C 2.665713 2.591411 3.129898 3.008488 3.681803 12 H 2.694753 3.022737 2.932045 2.860688 3.222858 13 H 2.720018 2.385313 2.979191 3.490183 4.230780 14 C 3.328750 3.103981 4.078646 3.316659 4.088782 15 H 3.866135 3.351731 4.675925 3.985413 4.889354 16 H 3.844890 3.829021 4.641050 3.445608 4.046167 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114597 0.000000 9 H 2.135599 3.099143 1.082014 0.000000 10 H 2.129633 2.484575 1.079727 1.805066 0.000000 11 C 3.316374 4.088571 3.327932 3.103044 4.077638 12 H 3.445583 4.046459 3.844425 3.828208 4.640623 13 H 3.984947 4.889031 3.864785 3.350034 4.674268 14 C 3.008166 3.681141 2.665323 2.591554 3.129101 15 H 3.489714 4.229767 2.719359 2.385630 2.977698 16 H 2.860601 3.222261 2.695228 3.023722 2.932374 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081033 1.805690 0.000000 14 C 1.329126 2.124550 2.126881 0.000000 15 H 2.126884 3.099944 2.524211 1.081036 0.000000 16 H 2.124551 2.515293 3.099942 1.081930 1.805689 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): 4.0509990 3.0763027 2.0730737 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 139.6062796243 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790395932826E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.66D-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=4.61D-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=1.48D-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=2.42D-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 0.005509125 -0.001292288 0.002095986 2 1 0.000335047 -0.000190682 0.000124427 3 1 0.000799600 -0.000095105 0.000290390 4 6 0.001369960 -0.000086741 0.000299452 5 1 0.000064095 0.000049064 -0.000045191 6 6 0.001371133 0.000095866 0.000300565 7 1 0.000064609 -0.000048652 -0.000045118 8 6 0.005505353 0.001329437 0.002099219 9 1 0.000334087 0.000193000 0.000124705 10 1 0.000799554 0.000100468 0.000290744 11 6 -0.007033076 0.000004567 -0.002423455 12 1 -0.000462442 -0.000004950 -0.000140832 13 1 -0.000580798 -0.000006849 -0.000202449 14 6 -0.007033107 -0.000051909 -0.002424793 15 1 -0.000580543 0.000003077 -0.000202535 16 1 -0.000462598 0.000001696 -0.000141116 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033107 RMS 0.001992542 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521164 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91918 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611082 -1.496070 0.612168 2 1 0 0.066409 -1.102967 1.460191 3 1 0 0.592202 -2.574223 0.556384 4 6 0 1.259928 -0.729333 -0.270594 5 1 0 1.821494 -1.182594 -1.092321 6 6 0 1.254920 0.737598 -0.270278 7 1 0 1.813344 1.195039 -1.091830 8 6 0 0.600883 1.499502 0.612839 9 1 0 0.058943 1.102312 1.460711 10 1 0 0.574635 2.577525 0.557524 11 6 0 -1.769756 -0.669976 -0.358574 12 1 0 -1.415816 -1.262523 -1.191701 13 1 0 -2.129584 -1.268639 0.466442 14 6 0 -1.773985 0.658881 -0.359024 15 1 0 -2.137649 1.255803 0.465574 16 1 0 -1.423804 1.253106 -1.192544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081824 0.000000 3 H 1.079760 1.804971 0.000000 4 C 1.337219 2.135347 2.129171 0.000000 5 H 2.113918 3.098707 2.483147 1.093635 0.000000 6 C 2.486465 2.791910 3.477171 1.466939 2.164231 7 H 3.404572 3.852976 4.291285 2.164233 2.377647 8 C 2.995590 2.788640 4.074125 2.486463 3.404571 9 H 2.788633 2.205292 3.823491 2.791900 3.852968 10 H 4.074125 3.823496 5.151778 3.477170 4.291287 11 C 2.700585 2.620475 3.168935 3.031542 3.701113 12 H 2.723380 3.042200 2.967910 2.879641 3.239821 13 H 2.753945 2.416065 3.020059 3.510394 4.248313 14 C 3.357912 3.130607 4.109716 3.337602 4.105633 15 H 3.892277 3.378007 4.704193 4.003278 4.903839 16 H 3.867262 3.848223 4.665991 3.461571 4.058897 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113920 0.000000 9 H 2.135346 3.098707 1.081825 0.000000 10 H 2.129173 2.483150 1.079760 1.804975 0.000000 11 C 3.337323 4.105429 3.357112 3.129687 4.108730 12 H 3.461550 4.059194 3.866810 3.847421 4.665581 13 H 4.002825 4.903529 3.890949 3.376334 4.702560 14 C 3.031227 3.700459 2.700214 2.620628 3.168165 15 H 3.509920 4.247298 2.753295 2.416376 3.018590 16 H 2.879564 3.239235 2.723872 3.043195 2.968262 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080983 1.805253 0.000000 14 C 1.328863 2.124483 2.126776 0.000000 15 H 2.126779 3.099930 2.524454 1.080985 0.000000 16 H 2.124484 2.515642 3.099928 1.081890 1.805253 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): 4.0363195 3.0229585 2.0475899 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 139.2788328941 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000178 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779870739979E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=4.64D-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=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004727164 -0.000963250 0.001769604 2 1 0.000315078 -0.000147136 0.000122334 3 1 0.000658511 -0.000066141 0.000235675 4 6 0.001355354 -0.000062169 0.000287791 5 1 0.000060078 0.000037895 -0.000038109 6 6 0.001356445 0.000071217 0.000288778 7 1 0.000060509 -0.000037500 -0.000038028 8 6 0.004724685 0.000995064 0.001772181 9 1 0.000314347 0.000149304 0.000122553 10 1 0.000658582 0.000070545 0.000235972 11 6 -0.006174529 -0.000003608 -0.002076825 12 1 -0.000412519 -0.000003418 -0.000122448 13 1 -0.000528593 -0.000004728 -0.000179426 14 6 -0.006174180 -0.000037895 -0.002077877 15 1 -0.000528353 0.000001303 -0.000179500 16 1 -0.000412579 0.000000518 -0.000122675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174529 RMS 0.001731178 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508389 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.18050 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625501 -1.498777 0.617617 2 1 0 0.078112 -1.107893 1.464707 3 1 0 0.615478 -2.577227 0.564713 4 6 0 1.264407 -0.729465 -0.269730 5 1 0 1.823879 -1.181326 -1.093899 6 6 0 1.259403 0.737760 -0.269412 7 1 0 1.815743 1.193786 -1.093405 8 6 0 0.615296 1.502305 0.618296 9 1 0 0.070622 1.107318 1.465234 10 1 0 0.597909 2.580685 0.565864 11 6 0 -1.788895 -0.669931 -0.364912 12 1 0 -1.430840 -1.262726 -1.196058 13 1 0 -2.149041 -1.268776 0.459782 14 6 0 -1.793122 0.658707 -0.365365 15 1 0 -2.157096 1.255814 0.458912 16 1 0 -1.438831 1.253203 -1.196909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081659 0.000000 3 H 1.079793 1.804908 0.000000 4 C 1.336947 2.135129 2.128762 0.000000 5 H 2.113332 3.098315 2.481888 1.093819 0.000000 6 C 2.488121 2.794467 3.478439 1.467233 2.163631 7 H 3.405021 3.854999 4.290749 2.163633 2.375126 8 C 3.001100 2.796088 4.079884 2.488119 3.405020 9 H 2.796083 2.215224 3.831929 2.794458 3.854992 10 H 4.079884 3.831933 5.157942 3.478438 4.290751 11 C 2.735263 2.650478 3.206711 3.055366 3.720898 12 H 2.752032 3.062773 3.002607 2.899450 3.257339 13 H 2.788529 2.448667 3.060330 3.531950 4.266809 14 C 3.386847 3.157777 4.139767 3.359264 4.123006 15 H 3.918648 3.405126 4.731867 4.022305 4.919251 16 H 3.889391 3.867827 4.689956 3.478236 4.072200 6 7 8 9 10 6 C 0.000000 7 H 1.093819 0.000000 8 C 1.336948 2.113334 0.000000 9 H 2.135128 3.098315 1.081660 0.000000 10 H 2.128763 2.481891 1.079794 1.804912 0.000000 11 C 3.358993 4.122810 3.386066 3.156874 4.138802 12 H 3.478222 4.072504 3.888953 3.867036 4.689563 13 H 4.021865 4.918954 3.917343 3.403477 4.730258 14 C 3.055056 3.720250 2.734909 2.650639 3.205966 15 H 3.531473 4.265792 2.787887 2.448971 3.058885 16 H 2.899379 3.256761 2.752536 3.063777 3.002980 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080944 1.804898 0.000000 14 C 1.328645 2.124430 2.126673 0.000000 15 H 2.126675 3.099905 2.524603 1.080946 0.000000 16 H 2.124431 2.515942 3.099903 1.081856 1.804897 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): 4.0234079 2.9699488 2.0223488 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 138.9551041795 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770754320252E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-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=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-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 0.004027491 -0.000686696 0.001483436 2 1 0.000291345 -0.000107980 0.000116295 3 1 0.000534557 -0.000043989 0.000189976 4 6 0.001328218 -0.000044061 0.000269703 5 1 0.000057266 0.000028077 -0.000031341 6 6 0.001329229 0.000052946 0.000270570 7 1 0.000057619 -0.000027696 -0.000031257 8 6 0.004026142 0.000713761 0.001485482 9 1 0.000290825 0.000109974 0.000116468 10 1 0.000534706 0.000047556 0.000190221 11 6 -0.005397560 -0.000008562 -0.001766816 12 1 -0.000364642 -0.000002241 -0.000104614 13 1 -0.000476907 -0.000003172 -0.000157807 14 6 -0.005396970 -0.000027683 -0.001767649 15 1 -0.000476684 0.000000087 -0.000157873 16 1 -0.000364633 -0.000000323 -0.000104793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397560 RMS 0.001497772 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463692 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44181 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639694 -1.500962 0.622905 2 1 0 0.090561 -1.111979 1.469563 3 1 0 0.637254 -2.579607 0.572496 4 6 0 1.269464 -0.729564 -0.268800 5 1 0 1.826546 -1.180268 -1.095424 6 6 0 1.264464 0.737892 -0.268478 7 1 0 1.818425 1.192746 -1.094925 8 6 0 0.629484 1.504586 0.623592 9 1 0 0.083051 1.111490 1.470097 10 1 0 0.619687 2.583211 0.573658 11 6 0 -1.808257 -0.669904 -0.371141 12 1 0 -1.446152 -1.262910 -1.200343 13 1 0 -2.169311 -1.268877 0.453026 14 6 0 -1.812481 0.658551 -0.371597 15 1 0 -2.177355 1.255784 0.452153 16 1 0 -1.454142 1.253279 -1.201201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081519 0.000000 3 H 1.079825 1.804864 0.000000 4 C 1.336714 2.134938 2.128410 0.000000 5 H 2.112846 3.097977 2.480831 1.093975 0.000000 6 C 2.489452 2.796580 3.479429 1.467464 2.163125 7 H 3.405351 3.856666 4.290234 2.163126 2.373028 8 C 3.005565 2.802235 4.084520 2.489450 3.405350 9 H 2.802229 2.223482 3.838883 2.796572 3.856660 10 H 4.084519 3.838887 5.162848 3.479428 4.290235 11 C 2.769702 2.681256 3.243137 3.080000 3.741236 12 H 2.780586 3.084262 3.035989 2.920069 3.275422 13 H 2.823690 2.482939 3.099853 3.554865 4.286306 14 C 3.415507 3.185313 4.168714 3.381689 4.140978 15 H 3.945195 3.432910 4.758857 4.042516 4.935642 16 H 3.911183 3.887613 4.712849 3.495578 4.086105 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134937 3.097978 1.081520 0.000000 10 H 2.128411 2.480834 1.079825 1.804867 0.000000 11 C 3.381426 4.140791 3.414745 3.184426 4.167771 12 H 3.495572 4.086419 3.910759 3.886835 4.712475 13 H 4.042091 4.935360 3.943912 3.431285 4.757273 14 C 3.079695 3.740595 2.769363 2.681424 3.242417 15 H 3.554383 4.285287 2.823055 2.483237 3.098430 16 H 2.920003 3.274852 2.781101 3.085271 3.036381 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080916 1.804612 0.000000 14 C 1.328462 2.124389 2.126572 0.000000 15 H 2.126574 3.099874 2.524674 1.080918 0.000000 16 H 2.124389 2.516202 3.099872 1.081828 1.804611 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): 4.0123083 2.9173356 1.9973701 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 138.6356729493 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762890920556E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=4.71D-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=1.39D-07 Max=8.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-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 0.003408254 -0.000461797 0.001234437 2 1 0.000264633 -0.000074464 0.000106958 3 1 0.000428868 -0.000027498 0.000152714 4 6 0.001287216 -0.000030644 0.000247269 5 1 0.000055785 0.000019775 -0.000024692 6 6 0.001288138 0.000039271 0.000248025 7 1 0.000056072 -0.000019400 -0.000024611 8 6 0.003407838 0.000484681 0.001236060 9 1 0.000264300 0.000076270 0.000107089 10 1 0.000429063 0.000030350 0.000152917 11 6 -0.004698901 -0.000011348 -0.001491948 12 1 -0.000319610 -0.000001313 -0.000087758 13 1 -0.000427059 -0.000002032 -0.000137944 14 6 -0.004698183 -0.000020191 -0.001492616 15 1 -0.000426858 -0.000000725 -0.000138001 16 1 -0.000319554 -0.000000935 -0.000087900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698901 RMS 0.001290985 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400619 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70312 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653623 -1.502620 0.628014 2 1 0 0.103599 -1.115154 1.474641 3 1 0 0.657490 -2.581388 0.579785 4 6 0 1.275126 -0.729635 -0.267812 5 1 0 1.829602 -1.179435 -1.096842 6 6 0 1.270130 0.738001 -0.267487 7 1 0 1.821494 1.191933 -1.096340 8 6 0 0.643414 1.506337 0.628707 9 1 0 0.096075 1.114753 1.475180 10 1 0 0.639930 2.585128 0.580957 11 6 0 -1.827833 -0.669893 -0.377238 12 1 0 -1.461677 -1.263078 -1.204500 13 1 0 -2.190361 -1.268950 0.446195 14 6 0 -1.832053 0.658408 -0.377696 15 1 0 -2.198393 1.255721 0.445319 16 1 0 -1.469664 1.253337 -1.205364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804828 0.000000 4 C 1.336516 2.134770 2.128117 0.000000 5 H 2.112463 3.097699 2.479999 1.094100 0.000000 6 C 2.490458 2.798211 3.480163 1.467644 2.162729 7 H 3.405574 3.857947 4.289784 2.162730 2.371382 8 C 3.008974 2.806994 4.088042 2.490457 3.405573 9 H 2.806990 2.229920 3.844266 2.798205 3.857942 10 H 4.088041 3.844269 5.166545 3.480163 4.289785 11 C 2.803852 2.712589 3.278191 3.105462 3.762219 12 H 2.808911 3.106407 3.067977 2.941434 3.294101 13 H 2.859354 2.518651 3.138565 3.579143 4.306864 14 C 3.443847 3.213008 4.196531 3.404893 4.159634 15 H 3.971878 3.461172 4.785138 4.063930 4.953079 16 H 3.932547 3.907343 4.734623 3.513553 4.100648 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134769 3.097700 1.081404 0.000000 10 H 2.128118 2.480002 1.079853 1.804831 0.000000 11 C 3.404641 4.159458 3.443103 3.212139 4.195610 12 H 3.513556 4.100975 3.932139 3.906579 4.734268 13 H 4.063520 4.952812 3.970618 3.459572 4.783578 14 C 3.105160 3.761583 2.803528 2.712763 3.277493 15 H 3.578656 4.305842 2.858725 2.518942 3.137164 16 H 2.941370 3.293536 2.809435 3.107421 3.068386 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080897 1.804387 0.000000 14 C 1.328308 2.124357 2.126474 0.000000 15 H 2.126477 3.099839 2.524684 1.080899 0.000000 16 H 2.124357 2.516428 3.099837 1.081804 1.804386 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): 4.0030272 2.8652042 1.9726706 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 138.3210625766 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756132042682E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.70D-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=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-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=1.37D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.002866414 -0.000286678 0.001019099 2 1 0.000235953 -0.000047350 0.000095179 3 1 0.000341199 -0.000015577 0.000122773 4 6 0.001232443 -0.000020665 0.000222975 5 1 0.000055484 0.000013079 -0.000018196 6 6 0.001233283 0.000028939 0.000223626 7 1 0.000055712 -0.000012705 -0.000018122 8 6 0.002866715 0.000305915 0.001020383 9 1 0.000235771 0.000048957 0.000095279 10 1 0.000341417 0.000017841 0.000122941 11 6 -0.004074789 -0.000012732 -0.001250425 12 1 -0.000277859 -0.000000551 -0.000072115 13 1 -0.000380063 -0.000001184 -0.000120077 14 6 -0.004074022 -0.000014616 -0.001250968 15 1 -0.000379884 -0.000001267 -0.000120126 16 1 -0.000277774 -0.000001406 -0.000072226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074789 RMS 0.001109134 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334797 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96443 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667259 -1.503769 0.632919 2 1 0 0.117027 -1.117406 1.479796 3 1 0 0.676228 -2.582615 0.586632 4 6 0 1.281404 -0.729683 -0.266772 5 1 0 1.833169 -1.178827 -1.098088 6 6 0 1.276413 0.738091 -0.266444 7 1 0 1.825073 1.191349 -1.097581 8 6 0 0.657052 1.507578 0.633618 9 1 0 0.109495 1.117097 1.480341 10 1 0 0.658678 2.586480 0.587814 11 6 0 -1.847608 -0.669894 -0.383178 12 1 0 -1.477326 -1.263232 -1.208468 13 1 0 -2.212170 -1.269003 0.439305 14 6 0 -1.851824 0.658277 -0.383639 15 1 0 -2.220191 1.255632 0.438425 16 1 0 -1.485309 1.253381 -1.209338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079876 1.804795 0.000000 4 C 1.336348 2.134620 2.127884 0.000000 5 H 2.112183 3.097483 2.479398 1.094194 0.000000 6 C 2.491156 2.799357 3.480668 1.467783 2.162449 7 H 3.405705 3.858840 4.289431 2.162449 2.370190 8 C 3.011364 2.810370 4.090507 2.491155 3.405704 9 H 2.810367 2.234515 3.848086 2.799351 3.858835 10 H 4.090506 3.848089 5.169125 3.480667 4.289432 11 C 2.837667 2.744217 3.311915 3.131747 3.783943 12 H 2.836866 3.128896 3.098540 2.963454 3.313410 13 H 2.895464 2.555536 3.176496 3.604785 4.328565 14 C 3.471831 3.240650 4.223252 3.428879 4.179062 15 H 3.998685 3.489749 4.810753 4.086557 4.971638 16 H 3.953395 3.926773 4.755272 3.532092 4.115860 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134619 3.097483 1.081311 0.000000 10 H 2.127885 2.479400 1.079876 1.804797 0.000000 11 C 3.428637 4.178898 3.471106 3.239798 4.222353 12 H 3.532107 4.116201 3.953004 3.926023 4.754937 13 H 4.086162 4.971387 3.997448 3.488174 4.809217 14 C 3.131448 3.783312 2.837355 2.744396 3.311239 15 H 3.604293 4.327541 2.894841 2.555820 3.175116 16 H 2.963390 3.312849 2.837395 3.129911 3.098965 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 1.328178 2.124333 2.126380 0.000000 15 H 2.126382 3.099804 2.524647 1.080887 0.000000 16 H 2.124333 2.516626 3.099802 1.081786 1.804212 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): 3.9955188 2.8136561 1.9482570 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 138.0116560120 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750339425741E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-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=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.002397532 -0.000157896 0.000833640 2 1 0.000206461 -0.000026832 0.000081970 3 1 0.000270198 -0.000007304 0.000098749 4 6 0.001165481 -0.000013252 0.000199262 5 1 0.000055995 0.000007980 -0.000012043 6 6 0.001166235 0.000021087 0.000199813 7 1 0.000056173 -0.000007601 -0.000011977 8 6 0.002398333 0.000173986 0.000834659 9 1 0.000206395 0.000028235 0.000082048 10 1 0.000270424 0.000009094 0.000098886 11 6 -0.003520926 -0.000013279 -0.001040107 12 1 -0.000239561 0.000000117 -0.000057752 13 1 -0.000336634 -0.000000516 -0.000104354 14 6 -0.003520172 -0.000010358 -0.001040557 15 1 -0.000336474 -0.000001653 -0.000104397 16 1 -0.000239459 -0.000001808 -0.000057838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520926 RMS 0.000950236 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279721 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22574 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680573 -1.504457 0.637589 2 1 0 0.130622 -1.118795 1.484876 3 1 0 0.693575 -2.583355 0.593073 4 6 0 1.288297 -0.729714 -0.265676 5 1 0 1.837377 -1.178428 -1.099086 6 6 0 1.283310 0.738168 -0.265346 7 1 0 1.829293 1.190979 -1.098574 8 6 0 0.670372 1.508356 0.638294 9 1 0 0.123088 1.118579 1.485425 10 1 0 0.676037 2.587336 0.594264 11 6 0 -1.867565 -0.669906 -0.388936 12 1 0 -1.492994 -1.263375 -1.212176 13 1 0 -2.234743 -1.269041 0.432358 14 6 0 -1.871777 0.658155 -0.389400 15 1 0 -2.242751 1.255524 0.431475 16 1 0 -1.500970 1.253412 -1.213051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081238 0.000000 3 H 1.079894 1.804761 0.000000 4 C 1.336205 2.134486 2.127706 0.000000 5 H 2.111997 3.097326 2.479013 1.094260 0.000000 6 C 2.491576 2.800050 3.480975 1.467890 2.162279 7 H 3.405759 3.859372 4.289186 2.162280 2.369420 8 C 3.012830 2.812464 4.092026 2.491575 3.405759 9 H 2.812461 2.237387 3.850463 2.800045 3.859368 10 H 4.092026 3.850465 5.170721 3.480974 4.289187 11 C 2.871104 2.775864 3.344408 3.158835 3.806508 12 H 2.864287 3.151367 3.127675 2.986007 3.333373 13 H 2.931997 2.593321 3.213766 3.631795 4.351516 14 C 3.499441 3.268036 4.248961 3.453629 4.199347 15 H 4.025643 3.518514 4.835816 4.110413 4.991411 16 H 3.973644 3.945665 4.774819 3.551102 4.131755 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134485 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804763 0.000000 11 C 3.453399 4.199195 3.498736 3.267202 4.248085 12 H 3.551130 4.132111 3.973270 3.944930 4.774504 13 H 4.110033 4.991175 4.024429 3.516965 4.834304 14 C 3.158539 3.805883 2.870804 2.776048 3.343754 15 H 3.631298 4.350490 2.931379 2.593600 3.212405 16 H 2.985941 3.332815 2.864822 3.152383 3.128115 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804082 0.000000 14 C 1.328068 2.124315 2.126291 0.000000 15 H 2.126293 3.099770 2.524578 1.080883 0.000000 16 H 2.124314 2.516799 3.099768 1.081772 1.804082 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): 3.9896769 2.7627992 1.9241214 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 137.7076269805 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000126 0.000000 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745387018537E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.53D-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=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-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 0.001995826 -0.000070191 0.000674363 2 1 0.000177317 -0.000012538 0.000068350 3 1 0.000213762 -0.000001927 0.000079225 4 6 0.001089079 -0.000007774 0.000178005 5 1 0.000056869 0.000004357 -0.000006464 6 6 0.001089747 0.000015103 0.000178463 7 1 0.000057007 -0.000003973 -0.000006407 8 6 0.001996926 0.000083592 0.000675179 9 1 0.000177328 0.000013742 0.000068409 10 1 0.000213983 0.000003341 0.000079338 11 6 -0.003032484 -0.000013399 -0.000858531 12 1 -0.000204714 0.000000757 -0.000044603 13 1 -0.000297204 0.000000074 -0.000090855 14 6 -0.003031770 -0.000006969 -0.000858908 15 1 -0.000297065 -0.000001988 -0.000090894 16 1 -0.000204607 -0.000002206 -0.000044671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032484 RMS 0.000812119 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248088 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48705 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693546 -1.504762 0.641987 2 1 0 0.144155 -1.119451 1.489726 3 1 0 0.709677 -2.583697 0.599110 4 6 0 1.295796 -0.729730 -0.264514 5 1 0 1.842359 -1.178207 -1.099757 6 6 0 1.290813 0.738234 -0.264181 7 1 0 1.834284 1.190791 -1.099241 8 6 0 0.683354 1.508747 0.642697 9 1 0 0.136624 1.119328 1.490280 10 1 0 0.692155 2.587786 0.600309 11 6 0 -1.887686 -0.669927 -0.394486 12 1 0 -1.508548 -1.263505 -1.215540 13 1 0 -2.258112 -1.269070 0.425344 14 6 0 -1.891892 0.658040 -0.394952 15 1 0 -2.266109 1.255402 0.424458 16 1 0 -1.516517 1.253432 -1.216421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 H 1.079907 1.804724 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111890 3.097220 2.478814 1.094301 0.000000 6 C 2.491766 2.800359 3.481123 1.467973 2.162206 7 H 3.405754 3.859599 4.289043 2.162207 2.369011 8 C 3.013526 2.813471 4.092760 2.491765 3.405754 9 H 2.813469 2.238792 3.851618 2.800356 3.859597 10 H 4.092760 3.851620 5.171513 3.481122 4.289044 11 C 2.904132 2.807259 3.375802 3.186695 3.830012 12 H 2.890991 3.173427 3.155373 3.008938 3.353991 13 H 2.968968 2.631764 3.250571 3.660198 4.375849 14 C 3.526676 3.294992 4.273778 3.479120 4.220567 15 H 4.052824 3.547407 4.860503 4.135528 5.012503 16 H 3.993205 3.963791 4.793292 3.570456 4.148315 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804725 0.000000 11 C 3.478902 4.220428 3.525991 3.294177 4.272925 12 H 3.570499 4.148689 3.992851 3.963072 4.792999 13 H 4.135165 5.012283 4.051633 3.545884 4.859015 14 C 3.186400 3.829391 2.903844 2.807448 3.375169 15 H 3.659697 4.374820 2.968356 2.632037 3.249230 16 H 3.008869 3.353434 2.891528 3.174443 3.155827 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080883 1.803989 0.000000 14 C 1.327974 2.124301 2.126207 0.000000 15 H 2.126209 3.099740 2.524485 1.080884 0.000000 16 H 2.124301 2.516950 3.099738 1.081762 1.803989 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): 3.9853402 2.7127392 1.9002404 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 137.4089217562 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741161809728E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-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=1.31D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-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 0.001654500 -0.000016600 0.000537965 2 1 0.000149513 -0.000003617 0.000055175 3 1 0.000169447 0.000001181 0.000063031 4 6 0.001006664 -0.000003724 0.000160142 5 1 0.000057690 0.000001999 -0.000001634 6 6 0.001007254 0.000010501 0.000160519 7 1 0.000057796 -0.000001611 -0.000001586 8 6 0.001655724 0.000027720 0.000538625 9 1 0.000149570 0.000004631 0.000055223 10 1 0.000169654 -0.000000060 0.000063124 11 6 -0.002604219 -0.000013406 -0.000702977 12 1 -0.000173203 0.000001444 -0.000032495 13 1 -0.000261922 0.000000682 -0.000079617 14 6 -0.002603573 -0.000004098 -0.000703299 15 1 -0.000261800 -0.000002367 -0.000079651 16 1 -0.000173095 -0.000002674 -0.000032547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604219 RMS 0.000692569 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261883 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74837 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706163 -1.504777 0.646068 2 1 0 0.157401 -1.119552 1.494202 3 1 0 0.724700 -2.583743 0.604708 4 6 0 1.303884 -0.729734 -0.263266 5 1 0 1.848237 -1.178120 -1.100028 6 6 0 1.298906 0.738293 -0.262930 7 1 0 1.840171 1.190744 -1.099507 8 6 0 0.695980 1.508847 0.646783 9 1 0 0.149877 1.119518 1.494760 10 1 0 0.707196 2.587933 0.605917 11 6 0 -1.907952 -0.669955 -0.399799 12 1 0 -1.523822 -1.263624 -1.218458 13 1 0 -2.282355 -1.269096 0.418232 14 6 0 -1.912153 0.657932 -0.400268 15 1 0 -2.290339 1.255271 0.417342 16 1 0 -1.531783 1.253442 -1.219345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804683 0.000000 4 C 1.335982 2.134261 2.127482 0.000000 5 H 2.111845 3.097158 2.478757 1.094323 0.000000 6 C 2.491784 2.800381 3.481154 1.468036 2.162207 7 H 3.405707 3.859599 4.288983 2.162207 2.368878 8 C 3.013642 2.813657 4.092907 2.491783 3.405707 9 H 2.813656 2.239083 3.851851 2.800378 3.859597 10 H 4.092907 3.851852 5.171705 3.481153 4.288983 11 C 2.936727 2.838144 3.406242 3.215292 3.854545 12 H 2.916752 3.194651 3.181588 3.032054 3.375222 13 H 3.006442 2.670671 3.287164 3.690048 4.401725 14 C 3.553548 3.321373 4.297840 3.505321 4.242792 15 H 4.080344 3.576429 4.885038 4.161960 5.035039 16 H 4.011974 3.980927 4.810704 3.589997 4.165485 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.134261 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804685 0.000000 11 C 3.505116 4.242667 3.552883 3.320577 4.297010 12 H 3.590056 4.165876 4.011639 3.980224 4.810434 13 H 4.161613 5.034835 4.079177 3.574932 4.883575 14 C 3.214999 3.853928 2.936449 2.838337 3.405628 15 H 3.689542 4.400695 3.005836 2.670938 3.285843 16 H 3.031981 3.374666 2.917292 3.195666 3.182055 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327893 2.124291 2.126130 0.000000 15 H 2.126131 3.099713 2.524380 1.080891 0.000000 16 H 2.124291 2.517079 3.099712 1.081758 1.803928 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): 3.9823118 2.6635735 1.8765801 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 137.1153196568 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000218 -0.000001 -0.000011 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737563603933E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.44D-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=4.83D-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=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-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 0.001366228 0.000010974 0.000421684 2 1 0.000123790 0.000001113 0.000043044 3 1 0.000134825 0.000002596 0.000049365 4 6 0.000921804 -0.000000734 0.000145651 5 1 0.000058160 0.000000634 0.000002362 6 6 0.000922324 0.000006940 0.000145961 7 1 0.000058240 -0.000000244 0.000002400 8 6 0.001367440 -0.000001779 0.000422224 9 1 0.000123870 -0.000000272 0.000043083 10 1 0.000135011 -0.000001704 0.000049442 11 6 -0.002230622 -0.000013560 -0.000570596 12 1 -0.000144892 0.000002269 -0.000021157 13 1 -0.000230724 0.000001420 -0.000070682 14 6 -0.002230050 -0.000001448 -0.000570873 15 1 -0.000230616 -0.000002904 -0.000070709 16 1 -0.000144787 -0.000003302 -0.000021199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230622 RMS 0.000589454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002395052 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00968 # 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 0.718406 -1.504607 0.649782 2 1 0 0.170150 -1.119294 1.498166 3 1 0 0.738800 -2.583599 0.609808 4 6 0 1.312547 -0.729729 -0.261907 5 1 0 1.855131 -1.178121 -1.099828 6 6 0 1.307575 0.738347 -0.261568 7 1 0 1.847073 1.190790 -1.099302 8 6 0 0.708235 1.508760 0.650503 9 1 0 0.162636 1.119348 1.498728 10 1 0 0.721314 2.587883 0.611025 11 6 0 -1.928345 -0.669988 -0.404847 12 1 0 -1.538610 -1.263731 -1.220800 13 1 0 -2.307594 -1.269122 0.410970 14 6 0 -1.932540 0.657829 -0.405318 15 1 0 -2.315566 1.255134 0.410076 16 1 0 -1.546561 1.253443 -1.221692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804641 0.000000 4 C 1.335895 2.134172 2.127418 0.000000 5 H 2.111840 3.097126 2.478793 1.094332 0.000000 6 C 2.491690 2.800220 3.481109 1.468084 2.162254 7 H 3.405635 3.859457 4.288979 2.162254 2.368925 8 C 3.013384 2.813315 4.092675 2.491690 3.405635 9 H 2.813313 2.238655 3.851488 2.800218 3.859455 10 H 4.092675 3.851489 5.171512 3.481109 4.288979 11 C 2.968859 2.868277 3.435854 3.244593 3.880191 12 H 2.941295 3.214575 3.206208 3.055115 3.396974 13 H 3.044530 2.709919 3.323838 3.721442 4.429341 14 C 3.580067 3.347047 4.321272 3.532205 4.266087 15 H 4.108360 3.605639 4.909675 4.189803 5.059175 16 H 4.029805 3.996824 4.827023 3.609523 4.183164 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097126 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.532013 4.265975 3.579422 3.346270 4.320465 12 H 3.609599 4.183573 4.029490 3.996139 4.826776 13 H 4.189473 5.058987 4.107217 3.604170 4.908238 14 C 3.244301 3.879579 2.968591 2.868475 3.435259 15 H 3.720931 4.428309 3.043930 2.710182 3.322536 16 H 3.055037 3.396418 2.941837 3.215590 3.206687 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099693 2.524269 1.080902 0.000000 16 H 2.124284 2.517187 3.099691 1.081759 1.803895 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): 3.9803920 2.6153911 1.8531066 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 136.8265688098 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000255 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734504043778E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-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=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-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 0.001123726 0.000020870 0.000323258 2 1 0.000100601 0.000002946 0.000032256 3 1 0.000107722 0.000002870 0.000037785 4 6 0.000837743 0.000001452 0.000133798 5 1 0.000058116 -0.000000031 0.000005544 6 6 0.000838189 0.000004186 0.000134045 7 1 0.000058176 0.000000419 0.000005573 8 6 0.001124847 -0.000013291 0.000323712 9 1 0.000100686 -0.000002261 0.000032291 10 1 0.000107884 -0.000002156 0.000037848 11 6 -0.001906183 -0.000014120 -0.000458542 12 1 -0.000119662 0.000003363 -0.000010217 13 1 -0.000203346 0.000002434 -0.000064146 14 6 -0.001905696 0.000001282 -0.000458786 15 1 -0.000203247 -0.000003742 -0.000064170 16 1 -0.000119559 -0.000004220 -0.000010248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906183 RMS 0.000500821 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002831602 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27099 # 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 0.730254 -1.504345 0.653078 2 1 0 0.182197 -1.118863 1.501488 3 1 0 0.752101 -2.583359 0.614336 4 6 0 1.321776 -0.729717 -0.260415 5 1 0 1.863151 -1.178165 -1.099090 6 6 0 1.316808 0.738396 -0.260074 7 1 0 1.855100 1.190887 -1.098561 8 6 0 0.720095 1.508578 0.653804 9 1 0 0.174695 1.119000 1.502054 10 1 0 0.734634 2.587733 0.615561 11 6 0 -1.948841 -0.670027 -0.409594 12 1 0 -1.552642 -1.263825 -1.222398 13 1 0 -2.334008 -1.269152 0.403472 14 6 0 -1.953030 0.657730 -0.410068 15 1 0 -2.341968 1.254993 0.402573 16 1 0 -1.560584 1.253435 -1.223296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804599 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468122 2.162324 7 H 3.405554 3.859250 4.289005 2.162324 2.369066 8 C 3.012940 2.812712 4.092253 2.491541 3.405554 9 H 2.812711 2.237876 3.850832 2.799973 3.859249 10 H 4.092252 3.850832 5.171122 3.481026 4.289005 11 C 3.000485 2.897415 3.464731 3.274562 3.907031 12 H 2.964267 3.232683 3.229025 3.077818 3.419092 13 H 3.083394 2.749457 3.360903 3.754530 4.458937 14 C 3.606225 3.371872 4.344168 3.559742 4.290513 15 H 4.137057 3.635136 4.934678 4.219200 5.085103 16 H 4.046489 4.011176 4.842148 3.628779 4.201199 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804600 0.000000 11 C 3.559562 4.290414 3.605601 3.371116 4.343384 12 H 3.628871 4.201626 4.046194 4.010510 4.841924 13 H 4.218887 5.084931 4.135939 3.633695 4.933266 14 C 3.274271 3.906422 3.000227 2.897618 3.464155 15 H 3.754014 4.457903 3.082800 2.749717 3.359620 16 H 3.077734 3.418533 2.964810 3.233697 3.229516 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080916 1.803889 0.000000 14 C 1.327764 2.124280 2.125997 0.000000 15 H 2.125998 3.099679 2.524157 1.080917 0.000000 16 H 2.124279 2.517273 3.099678 1.081766 1.803888 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): 3.9794164 2.5682766 1.8297985 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 136.5425699494 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000287 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731905277925E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=4.86D-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=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-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 0.000920233 0.000020617 0.000240721 2 1 0.000080153 0.000003081 0.000022865 3 1 0.000086346 0.000002505 0.000028076 4 6 0.000757089 0.000002980 0.000123596 5 1 0.000057508 -0.000000259 0.000008025 6 6 0.000757469 0.000002110 0.000123788 7 1 0.000057554 0.000000641 0.000008048 8 6 0.000921219 -0.000014393 0.000241105 9 1 0.000080234 -0.000002532 0.000022895 10 1 0.000086485 -0.000001931 0.000028130 11 6 -0.001625626 -0.000015419 -0.000364100 12 1 -0.000097461 0.000004923 0.000000854 13 1 -0.000179356 0.000003936 -0.000060249 14 6 -0.001625224 0.000004457 -0.000364318 15 1 -0.000179263 -0.000005091 -0.000060265 16 1 -0.000097359 -0.000005625 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625626 RMS 0.000424930 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003985419 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53229 # 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 0.741670 -1.504062 0.655902 2 1 0 0.193344 -1.118399 1.504037 3 1 0 0.764686 -2.583096 0.618226 4 6 0 1.331565 -0.729698 -0.258774 5 1 0 1.872409 -1.178218 -1.097753 6 6 0 1.326602 0.738443 -0.258431 7 1 0 1.864364 1.191002 -1.097221 8 6 0 0.731524 1.508372 0.656632 9 1 0 0.185853 1.118612 1.504608 10 1 0 0.747239 2.587555 0.619459 11 6 0 -1.969407 -0.670071 -0.414001 12 1 0 -1.565580 -1.263904 -1.223037 13 1 0 -2.361834 -1.269189 0.395618 14 6 0 -1.973590 0.657634 -0.414478 15 1 0 -2.369782 1.254850 0.394715 16 1 0 -1.573512 1.253420 -1.223940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799719 3.480934 1.468150 2.162396 7 H 3.405474 3.859039 4.289040 2.162396 2.369233 8 C 3.012452 2.812056 4.091783 2.491381 3.405474 9 H 2.812055 2.237024 3.850113 2.799718 3.859039 10 H 4.091783 3.850113 5.170681 3.480934 4.289040 11 C 3.031530 2.925297 3.492910 3.305158 3.935134 12 H 2.985212 3.248372 3.249716 3.099779 3.441338 13 H 3.123243 2.789312 3.398681 3.789522 4.490795 14 C 3.631980 3.395673 4.366574 3.587895 4.316124 15 H 4.166646 3.665040 4.960310 4.250347 5.113067 16 H 4.061721 4.023576 4.855883 3.647434 4.219379 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111884 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478976 1.079937 1.804559 0.000000 11 C 3.587728 4.316038 3.631377 3.394937 4.365814 12 H 3.647544 4.219824 4.061448 4.022928 4.855684 13 H 4.250050 5.112911 4.165554 3.663627 4.958923 14 C 3.304867 3.934528 3.031282 2.925506 3.492353 15 H 3.789001 4.489760 3.122654 2.789569 3.397416 16 H 3.099689 3.440777 2.985756 3.249386 3.250218 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125944 3.099675 2.524051 1.080938 0.000000 16 H 2.124276 2.517337 3.099673 1.081782 1.803909 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): 3.9792881 2.5223192 1.8066591 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 136.2635594981 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000315 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729698594435E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-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 0.000749807 0.000016072 0.000172149 2 1 0.000062483 0.000002440 0.000014733 3 1 0.000069308 0.000001903 0.000020111 4 6 0.000681674 0.000003885 0.000114251 5 1 0.000056355 -0.000000249 0.000009992 6 6 0.000681997 0.000000692 0.000114398 7 1 0.000056388 0.000000621 0.000010007 8 6 0.000750652 -0.000010982 0.000172482 9 1 0.000062556 -0.000002009 0.000014761 10 1 0.000069424 -0.000001441 0.000020155 11 6 -0.001384050 -0.000017938 -0.000284762 12 1 -0.000078381 0.000007260 0.000012812 13 1 -0.000158149 0.000006255 -0.000059458 14 6 -0.001383735 0.000008593 -0.000284958 15 1 -0.000158053 -0.000007276 -0.000059469 16 1 -0.000078275 -0.000007828 0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384050 RMS 0.000360253 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006576258 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79358 # 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 0.752601 -1.503802 0.658196 2 1 0 0.203385 -1.117985 1.505676 3 1 0 0.776590 -2.582853 0.621426 4 6 0 1.341911 -0.729675 -0.256976 5 1 0 1.883011 -1.178259 -1.095757 6 6 0 1.336953 0.738489 -0.256631 7 1 0 1.874972 1.191113 -1.095222 8 6 0 0.742468 1.508187 0.658932 9 1 0 0.195908 1.118269 1.506252 10 1 0 0.759163 2.587392 0.622668 11 6 0 -1.989993 -0.670118 -0.418018 12 1 0 -1.576991 -1.263967 -1.222433 13 1 0 -2.391370 -1.269237 0.387237 14 6 0 -1.994170 0.657543 -0.418497 15 1 0 -2.399307 1.254705 0.386330 16 1 0 -1.584913 1.253398 -1.223340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162461 7 H 3.405402 3.858861 4.289073 2.162461 2.369386 8 C 3.012006 2.811470 4.091354 2.491233 3.405402 9 H 2.811470 2.236267 3.849469 2.799499 3.858861 10 H 4.091354 3.849470 5.170275 3.480848 4.289073 11 C 3.061877 2.951626 3.520367 3.336326 3.964555 12 H 3.003546 3.260925 3.267816 3.120508 3.463381 13 H 3.164332 2.829583 3.437500 3.826687 4.525250 14 C 3.657244 3.418215 4.388476 3.616615 4.342969 15 H 4.197356 3.695484 4.986827 4.283494 5.143359 16 H 4.075083 4.033485 4.867924 3.665070 4.237420 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479067 1.079944 1.804522 0.000000 11 C 3.616461 4.342895 3.656662 3.417500 4.387740 12 H 3.665197 4.237882 4.074832 4.032858 4.867749 13 H 4.283214 5.143217 4.196289 3.694102 4.985466 14 C 3.336036 3.963952 3.061640 2.951842 3.519828 15 H 3.826161 4.524212 3.163750 2.829838 3.436254 16 H 3.120410 3.462816 3.004092 3.261941 3.268330 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 H 1.080964 1.803962 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099682 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099680 1.081808 1.803962 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): 3.9799947 2.4776260 1.7837240 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 135.9902538773 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000340 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727823148852E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-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=9.66D-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=1.59D-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 0.000607450 0.000011037 0.000115526 2 1 0.000047522 0.000001597 0.000007610 3 1 0.000055588 0.000001333 0.000013729 4 6 0.000612592 0.000004119 0.000105424 5 1 0.000054701 -0.000000112 0.000011683 6 6 0.000612858 -0.000000015 0.000105526 7 1 0.000054722 0.000000471 0.000011691 8 6 0.000608169 -0.000006892 0.000115820 9 1 0.000047588 -0.000001266 0.000007640 10 1 0.000055682 -0.000000961 0.000013765 11 6 -0.001177031 -0.000022429 -0.000218260 12 1 -0.000062749 0.000010871 0.000026767 13 1 -0.000138880 0.000009900 -0.000062617 14 6 -0.001176809 0.000014472 -0.000218442 15 1 -0.000138773 -0.000010801 -0.000062621 16 1 -0.000062631 -0.000011324 0.000026760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177031 RMS 0.000305467 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011479761 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 7.05486 # 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 0.762974 -1.503583 0.659903 2 1 0 0.212109 -1.117656 1.506260 3 1 0 0.787801 -2.582648 0.623900 4 6 0 1.352809 -0.729647 -0.255024 5 1 0 1.895056 -1.178280 -1.093041 6 6 0 1.347854 0.738534 -0.254677 7 1 0 1.887021 1.191213 -1.092506 8 6 0 0.752854 1.508038 0.660644 9 1 0 0.204646 1.118002 1.506842 10 1 0 0.770393 2.587264 0.625149 11 6 0 -2.010524 -0.670168 -0.421582 12 1 0 -1.586338 -1.264008 -1.220218 13 1 0 -2.422975 -1.269298 0.378099 14 6 0 -2.014696 0.657454 -0.422063 15 1 0 -2.430900 1.254561 0.377186 16 1 0 -1.594249 1.253368 -1.221131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804489 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405340 3.858729 4.289098 2.162512 2.369506 8 C 3.011638 2.811004 4.091001 2.491110 3.405340 9 H 2.811004 2.235670 3.848957 2.799331 3.858729 10 H 4.091001 3.848957 5.169942 3.480777 4.289098 11 C 3.091356 2.976057 3.547004 3.367980 3.995321 12 H 3.018529 3.269482 3.282701 3.139383 3.484771 13 H 3.206957 2.870437 3.477699 3.866344 4.562667 14 C 3.681872 3.439201 4.409795 3.645825 4.371074 15 H 4.229434 3.726622 5.014487 4.318938 5.176309 16 H 4.086021 4.040216 4.877840 3.681150 4.254946 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097153 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.645683 4.371010 3.681311 3.438509 4.409082 12 H 3.681294 4.255425 4.085792 4.039610 4.877689 13 H 4.318674 5.176181 4.228394 3.725272 5.013152 14 C 3.367690 3.994719 3.091129 2.976282 3.546482 15 H 3.865814 4.561628 3.206382 2.870692 3.476472 16 H 3.139277 3.484200 3.019077 3.270502 3.283224 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 H 1.081000 1.804053 0.000000 14 C 1.327629 2.124278 2.125870 0.000000 15 H 2.125871 3.099705 2.523871 1.081001 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 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): 3.9816058 2.4343391 1.7610662 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 135.7239497922 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726224758355E-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=1.34D-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=4.88D-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=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-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 0.000489084 0.000007466 0.000068743 2 1 0.000035162 0.000000802 0.000001181 3 1 0.000044457 0.000000928 0.000008707 4 6 0.000550320 0.000003555 0.000097249 5 1 0.000052577 0.000000119 0.000013371 6 6 0.000550528 0.000000120 0.000097311 7 1 0.000052591 0.000000224 0.000013372 8 6 0.000489702 -0.000004106 0.000069008 9 1 0.000035219 -0.000000553 0.000001212 10 1 0.000044537 -0.000000628 0.000008738 11 6 -0.001000659 -0.000030044 -0.000162599 12 1 -0.000051278 0.000016519 0.000044335 13 1 -0.000120349 0.000015660 -0.000071100 14 6 -0.001000540 0.000023270 -0.000162770 15 1 -0.000120215 -0.000016450 -0.000071095 16 1 -0.000051134 -0.000016883 0.000044337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000659 RMS 0.000259487 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020531578 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31611 # 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 0.772692 -1.503405 0.660958 2 1 0 0.219293 -1.117410 1.505635 3 1 0 0.798265 -2.582484 0.625616 4 6 0 1.364237 -0.729615 -0.252930 5 1 0 1.908620 -1.178279 -1.089552 6 6 0 1.359286 0.738578 -0.252582 7 1 0 1.900587 1.191300 -1.089018 8 6 0 0.762585 1.507928 0.661704 9 1 0 0.211846 1.117808 1.506225 10 1 0 0.780876 2.587170 0.626872 11 6 0 -2.030887 -0.670220 -0.424621 12 1 0 -1.592979 -1.264024 -1.215929 13 1 0 -2.457037 -1.269375 0.367894 14 6 0 -2.035052 0.657369 -0.425105 15 1 0 -2.464951 1.254416 0.366976 16 1 0 -1.600879 1.253330 -1.216848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162552 7 H 3.405290 3.858642 4.289117 2.162552 2.369593 8 C 3.011350 2.810655 4.090726 2.491011 3.405290 9 H 2.810655 2.235230 3.848573 2.799214 3.858642 10 H 4.090726 3.848573 5.169684 3.480722 4.289117 11 C 3.119733 2.998195 3.572653 3.399981 4.027403 12 H 3.029259 3.273032 3.293581 3.155644 3.504928 13 H 3.251432 2.912094 3.519612 3.908823 4.603413 14 C 3.705659 3.458276 4.430389 3.675396 4.400414 15 H 4.263137 3.758626 5.043538 4.356988 5.212255 16 H 4.093848 4.042938 4.885083 3.695013 4.271477 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675266 4.400360 3.705120 3.457609 4.429700 12 H 3.695175 4.271970 4.093642 4.042355 4.884956 13 H 4.356740 5.212140 4.262124 3.757309 5.042231 14 C 3.399690 4.026800 3.119516 2.998431 3.572148 15 H 3.908290 4.602372 3.250865 2.912352 3.518405 16 H 3.155528 3.504348 3.029809 3.274059 3.294114 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081050 1.804195 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081051 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804195 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): 3.9842539 2.3926561 1.7387994 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 135.4665959269 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724854719491E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-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 0.000391419 0.000006061 0.000029735 2 1 0.000025276 0.000000090 -0.000004896 3 1 0.000035416 0.000000723 0.000004790 4 6 0.000494917 0.000002043 0.000090157 5 1 0.000050001 0.000000465 0.000015350 6 6 0.000495076 0.000001246 0.000090187 7 1 0.000050010 -0.000000141 0.000015341 8 6 0.000391960 -0.000003345 0.000029975 9 1 0.000025327 0.000000094 -0.000004860 10 1 0.000035481 -0.000000482 0.000004815 11 6 -0.000851538 -0.000042469 -0.000116051 12 1 -0.000045262 0.000025329 0.000067737 13 1 -0.000100822 0.000024681 -0.000086915 14 6 -0.000851547 0.000036697 -0.000116218 15 1 -0.000100642 -0.000025357 -0.000086897 16 1 -0.000045072 -0.000025635 0.000067751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851547 RMS 0.000221544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036747010 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57733 # 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 0.781640 -1.503263 0.661298 2 1 0 0.224723 -1.117232 1.503659 3 1 0 0.807898 -2.582353 0.626543 4 6 0 1.376143 -0.729580 -0.250713 5 1 0 1.923728 -1.178259 -1.085246 6 6 0 1.371194 0.738623 -0.250364 7 1 0 1.915694 1.191379 -1.084714 8 6 0 0.771546 1.507848 0.662050 9 1 0 0.217294 1.117671 1.504257 10 1 0 0.790526 2.587106 0.627805 11 6 0 -2.050919 -0.670274 -0.427055 12 1 0 -1.596207 -1.264009 -1.209005 13 1 0 -2.493916 -1.269471 0.356232 14 6 0 -2.055079 0.657286 -0.427542 15 1 0 -2.501821 1.254270 0.355308 16 1 0 -1.604097 1.253285 -1.209929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011128 2.810403 4.090516 2.490934 3.405251 9 H 2.810402 2.234915 3.848295 2.799140 3.858593 10 H 4.090516 3.848295 5.169489 3.480682 4.289134 11 C 3.146709 3.017611 3.597075 3.432108 4.060675 12 H 3.034705 3.270455 3.299544 3.168406 3.523153 13 H 3.298029 2.954787 3.563525 3.954393 4.647769 14 C 3.728341 3.475047 4.450056 3.705125 4.430881 15 H 4.298690 3.791671 5.074198 4.397900 5.251464 16 H 4.097779 4.040729 4.889015 3.705898 4.286432 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804441 0.000000 11 C 3.705006 4.430834 3.727824 3.474407 4.449390 12 H 3.706076 4.286937 4.097595 4.040170 4.888911 13 H 4.397668 5.251359 4.297705 3.790391 5.072918 14 C 3.431816 4.060070 3.146502 3.017860 3.596586 15 H 3.953856 4.646725 3.297472 2.955051 3.562338 16 H 3.168280 3.522561 3.035257 3.271492 3.300086 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 H 1.081120 1.804405 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125859 3.099829 2.523754 1.081121 0.000000 16 H 2.124293 2.517307 3.099828 1.082002 1.804405 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): 3.9881067 2.3528461 1.7170823 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 135.2208251023 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723668719465E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=4.89D-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=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-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 0.000311811 0.000006901 -0.000003339 2 1 0.000017751 -0.000000603 -0.000010929 3 1 0.000028097 0.000000709 0.000001731 4 6 0.000446225 -0.000000590 0.000084672 5 1 0.000046970 0.000000970 0.000017873 6 6 0.000446330 0.000003535 0.000084666 7 1 0.000046977 -0.000000667 0.000017853 8 6 0.000312300 -0.000004705 -0.000003116 9 1 0.000017792 0.000000737 -0.000010886 10 1 0.000028152 -0.000000515 0.000001751 11 6 -0.000726760 -0.000061853 -0.000077178 12 1 -0.000046706 0.000038736 0.000099620 13 1 -0.000077912 0.000038426 -0.000112528 14 6 -0.000726933 0.000056922 -0.000077344 15 1 -0.000077652 -0.000038978 -0.000112499 16 1 -0.000046441 -0.000039025 0.000099651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726933 RMS 0.000191392 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064547408 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83851 # 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 0.789697 -1.503150 0.660871 2 1 0 0.228229 -1.117104 1.500224 3 1 0 0.816601 -2.582250 0.626659 4 6 0 1.388426 -0.729543 -0.248400 5 1 0 1.940311 -1.178225 -1.080109 6 6 0 1.383480 0.738667 -0.248051 7 1 0 1.932275 1.191452 -1.079582 8 6 0 0.779617 1.507790 0.661628 9 1 0 0.220819 1.117572 1.500833 10 1 0 0.799246 2.587064 0.627926 11 6 0 -2.070410 -0.670328 -0.428809 12 1 0 -1.595359 -1.263958 -1.198832 13 1 0 -2.533830 -1.269587 0.342656 14 6 0 -2.074565 0.657208 -0.429299 15 1 0 -2.541725 1.254125 0.341727 16 1 0 -1.603239 1.253232 -1.199761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335558 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289151 2.162604 2.369690 8 C 3.010957 2.810221 4.090357 2.490875 3.405222 9 H 2.810221 2.234689 3.848094 2.799100 3.858575 10 H 4.090357 3.848094 5.169343 3.480655 4.289150 11 C 3.171940 3.033894 3.619985 3.464043 4.094879 12 H 3.033843 3.260666 3.299676 3.176774 3.538702 13 H 3.346886 2.998697 3.609589 4.003135 4.695802 14 C 3.749615 3.489141 4.468554 3.734717 4.462241 15 H 4.336218 3.825897 5.106595 4.441765 5.294015 16 H 4.097040 4.032703 4.889004 3.713024 4.299192 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734608 4.462198 3.749120 3.488529 4.467909 12 H 3.713217 4.299705 4.096878 4.032168 4.888921 13 H 4.441547 5.293918 4.335262 3.824656 5.105344 14 C 3.463750 4.094270 3.171744 3.034161 3.619511 15 H 4.002596 4.694755 3.346340 2.998970 3.608424 16 H 3.176637 3.538096 3.034398 3.261718 3.300225 11 12 13 14 15 11 C 0.000000 12 H 1.082130 0.000000 13 H 1.081216 1.804701 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125884 3.099947 2.523725 1.081217 0.000000 16 H 2.124311 2.517203 3.099947 1.082129 1.804700 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): 3.9933297 2.3152416 1.6961143 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 134.9898353317 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000415 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722626088057E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=4.89D-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=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-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 0.000248070 0.000009768 -0.000031865 2 1 0.000012428 -0.000001340 -0.000017086 3 1 0.000022227 0.000000853 -0.000000673 4 6 0.000403980 -0.000004367 0.000081127 5 1 0.000043510 0.000001657 0.000021076 6 6 0.000404029 0.000007007 0.000081086 7 1 0.000043521 -0.000001377 0.000021043 8 6 0.000248530 -0.000007984 -0.000031654 9 1 0.000012459 0.000001438 -0.000017033 10 1 0.000022276 -0.000000697 -0.000000658 11 6 -0.000623809 -0.000090262 -0.000044830 12 1 -0.000058143 0.000058122 0.000142178 13 1 -0.000048751 0.000058304 -0.000149993 14 6 -0.000624194 0.000086025 -0.000045000 15 1 -0.000048372 -0.000058699 -0.000149946 16 1 -0.000057763 -0.000058448 0.000142227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624194 RMS 0.000169592 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106287227 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09965 # 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 0.796766 -1.503058 0.659657 2 1 0 0.229742 -1.117016 1.495306 3 1 0 0.824293 -2.582170 0.625966 4 6 0 1.400934 -0.729504 -0.246025 5 1 0 1.958178 -1.178178 -1.074176 6 6 0 1.395990 0.738711 -0.245676 7 1 0 1.950136 1.191521 -1.073655 8 6 0 0.786699 1.507749 0.660420 9 1 0 0.222353 1.117500 1.495927 10 1 0 0.806953 2.587037 0.627238 11 6 0 -2.089120 -0.670381 -0.429834 12 1 0 -1.590013 -1.263867 -1.184840 13 1 0 -2.576707 -1.269725 0.326699 14 6 0 -2.093271 0.657134 -0.430327 15 1 0 -2.584593 1.253979 0.325765 16 1 0 -1.597883 1.253169 -1.185774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289170 2.162622 2.369713 8 C 3.010824 2.810094 4.090236 2.490829 3.405200 9 H 2.810094 2.234529 3.847950 2.799085 3.858582 10 H 4.090237 3.847950 5.169236 3.480639 4.289169 11 C 3.195103 3.046763 3.641102 3.495392 4.129607 12 H 3.025904 3.242877 3.293298 3.180044 3.550950 13 H 3.397886 3.043866 3.657714 4.054810 4.747211 14 C 3.769192 3.500294 4.485646 3.763802 4.494124 15 H 4.375652 3.861338 5.140687 4.488383 5.339662 16 H 4.091058 4.018231 4.884584 3.715781 4.309231 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763702 4.494082 3.768719 3.499712 4.485021 12 H 3.715988 4.309750 4.090917 4.017722 4.884520 13 H 4.488180 5.339572 4.374727 3.860140 5.139464 14 C 3.495095 4.128992 3.194918 3.047048 3.640641 15 H 4.054268 4.746161 3.397353 3.044151 3.656572 16 H 3.179895 3.550325 3.026463 3.243946 3.293851 11 12 13 14 15 11 C 0.000000 12 H 1.082297 0.000000 13 H 1.081340 1.805090 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125932 3.100108 2.523717 1.081340 0.000000 16 H 2.124336 2.517049 3.100107 1.082297 1.805089 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): 4.0000412 2.2801807 1.6761100 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 134.7769215887 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721689768056E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=4.89D-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=9.41D-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 0.000198262 0.000014163 -0.000056585 2 1 0.000009049 -0.000002126 -0.000023267 3 1 0.000017594 0.000001110 -0.000002568 4 6 0.000367878 -0.000009068 0.000079485 5 1 0.000039737 0.000002494 0.000024842 6 6 0.000367872 0.000011440 0.000079413 7 1 0.000039755 -0.000002239 0.000024793 8 6 0.000198710 -0.000012695 -0.000056383 9 1 0.000009065 0.000002201 -0.000023203 10 1 0.000017638 -0.000000983 -0.000002558 11 6 -0.000540390 -0.000128359 -0.000018162 12 1 -0.000081711 0.000083927 0.000195298 13 1 -0.000010891 0.000084765 -0.000199102 14 6 -0.000541039 0.000124687 -0.000018346 15 1 -0.000010353 -0.000084959 -0.000199031 16 1 -0.000081176 -0.000084359 0.000195375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541039 RMS 0.000157479 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 = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169865450 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36077 # 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 0.802814 -1.502986 0.657696 2 1 0 0.229358 -1.116959 1.488997 3 1 0 0.830947 -2.582108 0.624513 4 6 0 1.413482 -0.729465 -0.243623 5 1 0 1.977007 -1.178123 -1.067542 6 6 0 1.408539 0.738755 -0.243277 7 1 0 1.968956 1.191587 -1.067031 8 6 0 0.792760 1.507720 0.658464 9 1 0 0.221992 1.117448 1.489632 10 1 0 0.813622 2.587023 0.625789 11 6 0 -2.106848 -0.670432 -0.430136 12 1 0 -1.580206 -1.263734 -1.166645 13 1 0 -2.622089 -1.269882 0.307966 14 6 0 -2.110993 0.657065 -0.430630 15 1 0 -2.629967 1.253835 0.307028 16 1 0 -1.588067 1.253096 -1.167582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405187 3.858609 4.289191 2.162636 2.369724 8 C 3.010723 2.810008 4.090148 2.490794 3.405186 9 H 2.810008 2.234418 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169160 3.480633 4.289191 11 C 3.216000 3.056193 3.660250 3.525761 4.164361 12 H 3.010689 3.216908 3.280246 3.177983 3.559622 13 H 3.450595 3.090141 3.707505 4.108787 4.801262 14 C 3.786892 3.508472 4.501176 3.792014 4.526071 15 H 4.416675 3.897878 5.176213 4.537199 5.387770 16 H 4.079699 3.997200 4.875656 3.713966 4.316316 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791921 4.526028 3.786439 3.507922 4.500570 12 H 3.714184 4.316836 4.079577 3.996717 4.875608 13 H 4.537009 5.387684 4.415780 3.896726 5.175020 14 C 3.525462 4.163737 3.215824 3.056498 3.659800 15 H 4.108244 4.800209 3.450076 3.090440 3.706386 16 H 3.177819 3.558975 3.011248 3.217997 3.280800 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.081484 1.805557 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125999 3.100301 2.523730 1.081484 0.000000 16 H 2.124364 2.516842 3.100300 1.082499 1.805556 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): 4.0082637 2.2478923 1.6572418 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 134.5845621478 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720827292984E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-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 0.000160531 0.000019239 -0.000077484 2 1 0.000007201 -0.000002897 -0.000029029 3 1 0.000014023 0.000001410 -0.000004050 4 6 0.000337560 -0.000014093 0.000079228 5 1 0.000035896 0.000003379 0.000028736 6 6 0.000337501 0.000016237 0.000079123 7 1 0.000035919 -0.000003148 0.000028667 8 6 0.000160975 -0.000018008 -0.000077292 9 1 0.000007206 0.000002957 -0.000028947 10 1 0.000014061 -0.000001305 -0.000004047 11 6 -0.000474283 -0.000173800 0.000003367 12 1 -0.000117521 0.000114576 0.000254615 13 1 0.000036113 0.000116224 -0.000255445 14 6 -0.000475223 0.000170580 0.000003178 15 1 0.000036842 -0.000116165 -0.000255346 16 1 -0.000116801 -0.000115188 0.000254726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475223 RMS 0.000155823 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 = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248637138 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62190 # 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 0.807911 -1.502930 0.655089 2 1 0 0.227363 -1.116929 1.481516 3 1 0 0.836636 -2.582064 0.622405 4 6 0 1.425898 -0.729427 -0.241227 5 1 0 1.996408 -1.178063 -1.060357 6 6 0 1.420953 0.738799 -0.240883 7 1 0 1.988344 1.191650 -1.059859 8 6 0 0.797870 1.507702 0.655862 9 1 0 0.220022 1.117412 1.482168 10 1 0 0.819322 2.587019 0.623682 11 6 0 -2.123502 -0.670481 -0.429786 12 1 0 -1.566560 -1.263561 -1.144176 13 1 0 -2.669165 -1.270055 0.286238 14 6 0 -2.127643 0.657001 -0.430281 15 1 0 -2.677034 1.253693 0.285299 16 1 0 -1.574411 1.253010 -1.145114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134124 2.127288 0.000000 5 H 2.112065 3.097479 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405178 3.858650 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490769 3.405177 9 H 2.809958 2.234353 3.847795 2.799114 3.858650 10 H 4.090086 3.847795 5.169112 3.480635 4.289214 11 C 3.234672 3.062508 3.677454 3.554893 4.198680 12 H 2.988772 3.183381 3.261074 3.171027 3.564979 13 H 3.504331 3.137197 3.758326 4.164137 4.856887 14 C 3.802737 3.513950 4.515156 3.819106 4.557658 15 H 4.458763 3.935265 5.212730 4.587379 5.437398 16 H 4.063422 3.970162 4.862619 3.707954 4.320654 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081210 0.000000 10 H 2.127288 2.479512 1.080010 1.804412 0.000000 11 C 3.819020 4.557609 3.802305 3.513436 4.514566 12 H 3.708182 4.321170 4.063318 3.969708 4.862583 13 H 4.587201 5.437312 4.457901 3.934164 5.211567 14 C 3.554588 4.198044 3.234505 3.062837 3.677011 15 H 4.163591 4.855827 3.503826 3.137516 3.757229 16 H 3.170844 3.564303 2.989330 3.184491 3.261621 11 12 13 14 15 11 C 0.000000 12 H 1.082719 0.000000 13 H 1.081632 1.806063 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126074 3.100503 2.523761 1.081632 0.000000 16 H 2.124386 2.516583 3.100503 1.082719 1.806062 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): 4.0178953 2.2183665 1.6395697 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 134.4133502550 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720012623732E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-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=1.56D-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 0.000133086 0.000023953 -0.000093949 2 1 0.000006403 -0.000003542 -0.000033705 3 1 0.000011360 0.000001678 -0.000005177 4 6 0.000312514 -0.000018644 0.000079517 5 1 0.000032286 0.000004164 0.000032114 6 6 0.000312403 0.000020590 0.000079381 7 1 0.000032325 -0.000003951 0.000032021 8 6 0.000133521 -0.000022885 -0.000093771 9 1 0.000006389 0.000003595 -0.000033604 10 1 0.000011396 -0.000001590 -0.000005179 11 6 -0.000423239 -0.000220940 0.000020022 12 1 -0.000162433 0.000146254 0.000311597 13 1 0.000089529 0.000148865 -0.000310491 14 6 -0.000424469 0.000218071 0.000019823 15 1 0.000090454 -0.000148503 -0.000310352 16 1 -0.000161524 -0.000147113 0.000311752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424469 RMS 0.000162607 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 = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333518578 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 8.88308 # 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 0.812234 -1.502889 0.651986 2 1 0 0.224196 -1.116924 1.473174 3 1 0 0.841529 -2.582034 0.619786 4 6 0 1.438072 -0.729390 -0.238855 5 1 0 2.016012 -1.177999 -1.052795 6 6 0 1.433126 0.738841 -0.238514 7 1 0 2.007934 1.191711 -1.052312 8 6 0 0.802204 1.507692 0.652764 9 1 0 0.216880 1.117395 1.473842 10 1 0 0.824224 2.587026 0.621062 11 6 0 -2.139158 -0.670527 -0.428917 12 1 0 -1.550209 -1.263354 -1.117718 13 1 0 -2.716955 -1.270240 0.261523 14 6 0 -2.143295 0.656940 -0.429412 15 1 0 -2.724816 1.253555 0.260585 16 1 0 -1.558049 1.252913 -1.118653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112087 3.097556 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858704 4.289238 2.162657 2.369723 8 C 3.010598 2.809943 4.090049 2.490752 3.405172 9 H 2.809943 2.234331 3.847775 2.799152 3.858704 10 H 4.090049 3.847775 5.169089 3.480643 4.289238 11 C 3.251445 3.066377 3.692985 3.582759 4.232280 12 H 2.961480 3.143672 3.237012 3.160275 3.567834 13 H 3.558336 3.184646 3.809457 4.219851 4.912933 14 C 3.816992 3.517306 4.527797 3.845050 4.588621 15 H 4.501322 3.973187 5.249722 4.638011 5.487520 16 H 4.043247 3.938286 4.846335 3.698690 4.322914 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.134179 3.097555 1.081252 0.000000 10 H 2.127303 2.479567 1.080023 1.804416 0.000000 11 C 3.844969 4.588564 3.816580 3.516827 4.527222 12 H 3.698929 4.323425 4.043161 3.937861 4.846309 13 H 4.637846 5.487434 4.500495 3.972141 5.248592 14 C 3.582448 4.231629 3.251284 3.066728 3.692546 15 H 4.219302 4.911867 3.557845 3.184981 3.808382 16 H 3.160070 3.567125 2.962031 3.144800 3.237544 11 12 13 14 15 11 C 0.000000 12 H 1.082936 0.000000 13 H 1.081764 1.806557 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126147 3.100685 2.523807 1.081764 0.000000 16 H 2.124392 2.516279 3.100685 1.082935 1.806556 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): 4.0287169 2.1912890 1.6229977 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 134.2613584324 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719228127354E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.87D-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=1.98D-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=9.29D-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=1.55D-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 0.000114375 0.000027427 -0.000105148 2 1 0.000006223 -0.000003965 -0.000036708 3 1 0.000009499 0.000001855 -0.000005953 4 6 0.000291893 -0.000022024 0.000079513 5 1 0.000029142 0.000004717 0.000034401 6 6 0.000291747 0.000023816 0.000079359 7 1 0.000029190 -0.000004524 0.000034297 8 6 0.000114794 -0.000026479 -0.000105000 9 1 0.000006196 0.000004015 -0.000036603 10 1 0.000009532 -0.000001778 -0.000005961 11 6 -0.000385048 -0.000262743 0.000031839 12 1 -0.000210599 0.000174209 0.000356609 13 1 0.000144003 0.000177922 -0.000354642 14 6 -0.000386511 0.000260140 0.000031642 15 1 0.000145096 -0.000177235 -0.000354460 16 1 -0.000209531 -0.000175354 0.000356814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386511 RMS 0.000173050 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420519580 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 0.812184 -1.502887 0.652039 2 1 0 0.224479 -1.116921 1.473416 3 1 0 0.841451 -2.582033 0.619827 4 6 0 1.437705 -0.729392 -0.238980 5 1 0 2.015338 -1.178003 -1.053087 6 6 0 1.432759 0.738841 -0.238639 7 1 0 2.007260 1.191711 -1.052605 8 6 0 0.802154 1.507690 0.652816 9 1 0 0.217163 1.117393 1.474083 10 1 0 0.824146 2.587024 0.621103 11 6 0 -2.138768 -0.670526 -0.428854 12 1 0 -1.548858 -1.263328 -1.115653 13 1 0 -2.717528 -1.270233 0.259573 14 6 0 -2.142904 0.656942 -0.429348 15 1 0 -2.725389 1.253544 0.258635 16 1 0 -1.556697 1.252897 -1.116589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490736 2.799093 3.480634 1.468241 2.162641 7 H 3.405125 3.858609 4.289205 2.162641 2.369728 8 C 3.010594 2.809924 4.090045 2.490735 3.405124 9 H 2.809924 2.234326 3.847758 2.799093 3.858609 10 H 4.090045 3.847759 5.169086 3.480634 4.289205 11 C 3.251041 3.066404 3.692600 3.581993 4.231287 12 H 2.959162 3.141566 3.234881 3.158037 3.565766 13 H 3.559076 3.186272 3.810109 4.219837 4.912392 14 C 3.816648 3.517329 4.527483 3.844336 4.587706 15 H 4.501899 3.974483 5.250186 4.637996 5.487032 16 H 4.041532 3.936591 4.844888 3.696770 4.321197 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097438 1.081215 0.000000 10 H 2.127286 2.479507 1.080024 1.804389 0.000000 11 C 3.844256 4.587651 3.816236 3.516850 4.526909 12 H 3.697009 4.321708 4.041445 3.936165 4.844861 13 H 4.637831 5.486948 4.501073 3.973437 5.249056 14 C 3.581682 4.230637 3.250879 3.066754 3.692161 15 H 4.219289 4.911327 3.558585 3.186606 3.809035 16 H 3.157832 3.565056 2.959711 3.142693 3.235411 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804740 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099603 2.523789 1.080992 0.000000 16 H 2.123992 2.516237 3.099602 1.082174 1.804739 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): 4.0289230 2.1920666 1.6233936 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 134.2726753609 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719213259839E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000103715 0.000000922 -0.000083795 2 1 -0.000007359 -0.000000036 -0.000018480 3 1 0.000009884 0.000000049 -0.000006034 4 6 0.000306459 0.000000871 0.000059576 5 1 0.000041754 0.000000152 0.000016392 6 6 0.000306418 0.000001126 0.000059479 7 1 0.000041722 0.000000112 0.000016357 8 6 0.000103996 -0.000000144 -0.000083699 9 1 -0.000007306 0.000000005 -0.000018445 10 1 0.000009902 0.000000024 -0.000006038 11 6 -0.000389037 -0.000001640 0.000027725 12 1 0.000037594 0.000000900 0.000063654 13 1 -0.000103245 0.000000010 -0.000059073 14 6 -0.000388899 -0.000000996 0.000027781 15 1 -0.000103222 -0.000000711 -0.000059064 16 1 0.000037623 -0.000000643 0.000063665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389037 RMS 0.000109824 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 = 0.0007623833 Magnitude of analytic gradient = 0.0007608816 Magnitude of difference = 0.0000048584 Angle between gradients (degrees)= 0.3476 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693409294 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14430 # OF POINTS ALONG THE PATH = 57 # 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 0.816057 -1.502860 0.648561 2 1 0 0.220402 -1.116945 1.464321 3 1 0 0.845892 -2.582018 0.616819 4 6 0 1.449989 -0.729355 -0.236519 5 1 0 2.035535 -1.177934 -1.045041 6 6 0 1.445041 0.738883 -0.236182 7 1 0 2.027442 1.191769 -1.044576 8 6 0 0.806038 1.507692 0.649342 9 1 0 0.213110 1.117398 1.465004 10 1 0 0.828595 2.587042 0.618092 11 6 0 -2.154075 -0.670570 -0.427691 12 1 0 -1.532660 -1.263125 -1.087875 13 1 0 -2.764477 -1.270431 0.234090 14 6 0 -2.158206 0.656882 -0.428182 15 1 0 -2.772328 1.253423 0.233159 16 1 0 -1.540487 1.252806 -1.088803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080037 1.804422 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112106 3.097632 2.479613 1.094439 0.000000 6 C 2.490744 2.799205 3.480658 1.468246 2.162666 7 H 3.405171 3.858770 4.289261 2.162666 2.369716 8 C 3.010569 2.809960 4.090034 2.490743 3.405170 9 H 2.809960 2.234355 3.847793 2.799204 3.858770 10 H 4.090034 3.847793 5.169089 3.480657 4.289261 11 C 3.266912 3.068730 3.707350 3.609610 4.265135 12 H 2.930727 3.099726 3.209825 3.147366 3.569469 13 H 3.611930 3.232109 3.860248 4.275039 4.968385 14 C 3.830157 3.519347 4.539505 3.870072 4.618931 15 H 4.543805 4.011338 5.286712 4.688279 5.537223 16 H 4.020625 3.903189 4.828025 3.687586 4.324158 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335495 2.112106 0.000000 9 H 2.134236 3.097632 1.081294 0.000000 10 H 2.127318 2.479614 1.080037 1.804421 0.000000 11 C 3.869997 4.618867 3.829765 3.518905 4.538945 12 H 3.687835 4.324662 4.020555 3.902794 4.828006 13 H 4.688129 5.537139 4.543015 4.010350 5.285615 14 C 3.609290 4.264468 3.266753 3.069099 3.706910 15 H 4.274486 4.967312 3.611449 3.232458 3.859191 16 H 3.147135 3.568724 2.931261 3.100866 3.210331 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 1.081840 1.806937 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126196 3.100794 2.523867 1.081840 0.000000 16 H 2.124367 2.515943 3.100794 1.083108 1.806936 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): 4.0404190 2.1660545 1.6072727 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 134.1242043344 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718464967888E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-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=1.01D-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 0.000103305 0.000029617 -0.000110697 2 1 0.000006586 -0.000004173 -0.000037986 3 1 0.000008336 0.000001951 -0.000006372 4 6 0.000274291 -0.000024242 0.000078932 5 1 0.000026330 0.000005038 0.000035507 6 6 0.000274123 0.000025908 0.000078769 7 1 0.000026386 -0.000004863 0.000035399 8 6 0.000103690 -0.000028745 -0.000110592 9 1 0.000006547 0.000004225 -0.000037884 10 1 0.000008366 -0.000001883 -0.000006384 11 6 -0.000357512 -0.000286696 0.000038643 12 1 -0.000247942 0.000189906 0.000374788 13 1 0.000186096 0.000194747 -0.000372930 14 6 -0.000359071 0.000284289 0.000038467 15 1 0.000187272 -0.000193777 -0.000372703 16 1 -0.000246801 -0.000191303 0.000375044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375044 RMS 0.000179172 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462485404 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 0.816013 -1.502858 0.648638 2 1 0 0.220768 -1.116941 1.464642 3 1 0 0.845818 -2.582017 0.616880 4 6 0 1.449548 -0.729357 -0.236678 5 1 0 2.034713 -1.177939 -1.045421 6 6 0 1.444600 0.738882 -0.236341 7 1 0 2.026620 1.191769 -1.044955 8 6 0 0.805994 1.507690 0.649418 9 1 0 0.213474 1.117397 1.465325 10 1 0 0.828521 2.587040 0.618154 11 6 0 -2.153621 -0.670569 -0.427618 12 1 0 -1.531267 -1.263097 -1.085578 13 1 0 -2.764970 -1.270422 0.231914 14 6 0 -2.157751 0.656885 -0.428109 15 1 0 -2.772820 1.253410 0.230983 16 1 0 -1.539093 1.252788 -1.086505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799142 3.480647 1.468248 2.162648 7 H 3.405119 3.858669 4.289225 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847776 2.799141 3.858669 10 H 4.090030 3.847777 5.169086 3.480647 4.289225 11 C 3.266460 3.068814 3.706918 3.608703 4.263947 12 H 2.928261 3.097516 3.207560 3.144959 3.567222 13 H 3.612634 3.233853 3.860864 4.274867 4.967605 14 C 3.829771 3.519420 4.539153 3.869227 4.617836 15 H 4.544356 4.012736 5.287150 4.688119 5.536519 16 H 4.018809 3.901420 4.826494 3.685522 4.322292 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112022 0.000000 9 H 2.134154 3.097505 1.081255 0.000000 10 H 2.127299 2.479548 1.080038 1.804393 0.000000 11 C 3.869152 4.617773 3.829378 3.518977 4.538593 12 H 3.685771 4.322797 4.018738 3.901023 4.826474 13 H 4.687969 5.536435 4.543566 4.011747 5.286054 14 C 3.608384 4.263281 3.266300 3.069182 3.706479 15 H 4.274315 4.966533 3.612154 3.234201 3.859809 16 H 3.144726 3.566477 2.928794 3.098654 3.208066 11 12 13 14 15 11 C 0.000000 12 H 1.082278 0.000000 13 H 1.080997 1.804955 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125761 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515897 3.099611 1.082277 1.804954 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): 4.0406009 2.1669364 1.6077325 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 134.1368016433 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718447457505E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000091244 0.000000642 -0.000086924 2 1 -0.000007915 -0.000000092 -0.000018638 3 1 0.000008723 0.000000024 -0.000006394 4 6 0.000290703 0.000000771 0.000057128 5 1 0.000040051 0.000000155 0.000016170 6 6 0.000290657 0.000001113 0.000057021 7 1 0.000040022 0.000000097 0.000016135 8 6 0.000091475 0.000000052 -0.000086869 9 1 -0.000007871 0.000000056 -0.000018606 10 1 0.000008736 0.000000042 -0.000006403 11 6 -0.000361896 -0.000001741 0.000033242 12 1 0.000037638 0.000001059 0.000068705 13 1 -0.000098769 0.000000163 -0.000063342 14 6 -0.000361731 -0.000000705 0.000033368 15 1 -0.000098739 -0.000000841 -0.000063322 16 1 0.000037672 -0.000000796 0.000068728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361896 RMS 0.000103675 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 = 0.0007204966 Magnitude of analytic gradient = 0.0007182829 Magnitude of difference = 0.0000063985 Angle between gradients (degrees)= 0.4781 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766186494 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 9.40555 # OF POINTS ALONG THE PATH = 58 # 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 0.819658 -1.502841 0.644991 2 1 0 0.216481 -1.116987 1.455287 3 1 0 0.849993 -2.582013 0.613670 4 6 0 1.461686 -0.729321 -0.234206 5 1 0 2.054794 -1.177869 -1.037235 6 6 0 1.456737 0.738925 -0.233874 7 1 0 2.046687 1.191824 -1.036786 8 6 0 0.809648 1.507701 0.645773 9 1 0 0.209209 1.117424 1.455984 10 1 0 0.832702 2.587067 0.614938 11 6 0 -2.168565 -0.670612 -0.426293 12 1 0 -1.515172 -1.262887 -1.055386 13 1 0 -2.811107 -1.270623 0.204288 14 6 0 -2.172687 0.656826 -0.426777 15 1 0 -2.818943 1.253294 0.203370 16 1 0 -1.522982 1.252691 -1.056299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 1.335485 2.134294 2.127330 0.000000 5 H 2.112120 3.097703 2.479647 1.094453 0.000000 6 C 2.490740 2.799270 3.480675 1.468254 2.162674 7 H 3.405171 3.858846 4.289281 2.162674 2.369708 8 C 3.010558 2.810008 4.090039 2.490739 3.405171 9 H 2.810008 2.234423 3.847847 2.799269 3.858846 10 H 4.090039 3.847848 5.169110 3.480675 4.289281 11 C 3.281727 3.070511 3.721111 3.635803 4.297362 12 H 2.898326 3.053423 3.181171 3.133802 3.571024 13 H 3.664779 3.279466 3.910370 4.329209 5.022646 14 C 3.842783 3.520896 4.550737 3.894504 4.648695 15 H 4.585928 4.049609 5.323441 4.737724 5.585962 16 H 3.996912 3.866416 4.808821 3.675929 4.325328 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112119 0.000000 9 H 2.134294 3.097703 1.081335 0.000000 10 H 2.127330 2.479648 1.080053 1.804426 0.000000 11 C 3.894436 4.648625 3.842410 3.520489 4.550191 12 H 3.676191 4.325829 3.996859 3.866051 4.808809 13 H 4.737590 5.585882 4.585178 4.048681 5.322382 14 C 3.635474 4.296679 3.281565 3.070890 3.720667 15 H 4.328649 5.021566 3.664303 3.279818 3.909328 16 H 3.133538 3.570241 2.898834 3.054562 3.181641 11 12 13 14 15 11 C 0.000000 12 H 1.083269 0.000000 13 H 1.081899 1.807287 0.000000 14 C 1.327445 2.124329 2.126237 0.000000 15 H 2.126237 3.100880 2.523930 1.081899 0.000000 16 H 2.124330 2.515590 3.100880 1.083268 1.807286 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): 4.0526687 2.1419958 1.5920989 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 133.9963497247 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717725372739E-01 A.U. after 11 cycles NFock= 10 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 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=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 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 0.000098557 0.000029813 -0.000109747 2 1 0.000007127 -0.000004087 -0.000037068 3 1 0.000007782 0.000001912 -0.000006407 4 6 0.000258899 -0.000024669 0.000076958 5 1 0.000024045 0.000005021 0.000034948 6 6 0.000258730 0.000026239 0.000076806 7 1 0.000024103 -0.000004864 0.000034850 8 6 0.000098893 -0.000028988 -0.000109703 9 1 0.000007082 0.000004146 -0.000036983 10 1 0.000007809 -0.000001848 -0.000006423 11 6 -0.000338593 -0.000304414 0.000040396 12 1 -0.000284592 0.000201319 0.000380720 13 1 0.000226269 0.000207476 -0.000379957 14 6 -0.000340182 0.000302145 0.000040254 15 1 0.000227489 -0.000206208 -0.000379676 16 1 -0.000283419 -0.000202993 0.000381033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381033 RMS 0.000184104 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.512054857 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 0.819617 -1.502839 0.645090 2 1 0 0.216911 -1.116985 1.455684 3 1 0 0.849919 -2.582013 0.613749 4 6 0 1.461185 -0.729323 -0.234393 5 1 0 2.053854 -1.177875 -1.037690 6 6 0 1.456236 0.738924 -0.234061 7 1 0 2.045748 1.191824 -1.037240 8 6 0 0.809606 1.507698 0.645872 9 1 0 0.209637 1.117424 1.456379 10 1 0 0.832627 2.587066 0.615018 11 6 0 -2.168057 -0.670611 -0.426217 12 1 0 -1.513758 -1.262859 -1.052871 13 1 0 -2.811521 -1.270612 0.201890 14 6 0 -2.172179 0.656829 -0.426701 15 1 0 -2.819357 1.253280 0.200972 16 1 0 -1.521567 1.252673 -1.053784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804400 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097576 2.479579 1.094413 0.000000 6 C 2.490721 2.799207 3.480664 1.468256 2.162657 7 H 3.405119 3.858745 4.289244 2.162657 2.369713 8 C 3.010554 2.809990 4.090036 2.490720 3.405119 9 H 2.809990 2.234420 3.847833 2.799207 3.858745 10 H 4.090036 3.847833 5.169108 3.480664 4.289244 11 C 3.281234 3.070646 3.720640 3.634782 4.296015 12 H 2.895739 3.051121 3.178798 3.131270 3.568656 13 H 3.665450 3.281311 3.910952 4.328897 5.021656 14 C 3.842362 3.521014 4.550353 3.893551 4.647451 15 H 4.586455 4.051096 5.323856 4.737436 5.585067 16 H 3.995018 3.864584 4.807227 3.673761 4.323362 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134212 3.097576 1.081296 0.000000 10 H 2.127311 2.479580 1.080054 1.804399 0.000000 11 C 3.893483 4.647382 3.841989 3.520605 4.549806 12 H 3.674024 4.323864 3.994964 3.864217 4.807214 13 H 4.737303 5.584988 4.585705 4.050167 5.322797 14 C 3.634453 4.295333 3.281072 3.071024 3.720196 15 H 4.328338 5.020577 3.664975 3.281663 3.909912 16 H 3.131006 3.567872 2.896245 3.052258 3.179267 11 12 13 14 15 11 C 0.000000 12 H 1.082387 0.000000 13 H 1.081002 1.805180 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515545 3.099623 1.082386 1.805179 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): 4.0528225 2.1429572 1.5926090 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 134.0099159131 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717705799801E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 0.000086310 0.000000431 -0.000085015 2 1 -0.000007346 -0.000000140 -0.000017995 3 1 0.000008173 0.000000004 -0.000006356 4 6 0.000275987 0.000000675 0.000054885 5 1 0.000037938 0.000000153 0.000015590 6 6 0.000275949 0.000001103 0.000054775 7 1 0.000037915 0.000000083 0.000015559 8 6 0.000086482 0.000000231 -0.000085010 9 1 -0.000007312 0.000000109 -0.000017972 10 1 0.000008182 0.000000057 -0.000006369 11 6 -0.000343233 -0.000001908 0.000033563 12 1 0.000034289 0.000001202 0.000071042 13 1 -0.000092336 0.000000360 -0.000065792 14 6 -0.000343031 -0.000000405 0.000033774 15 1 -0.000092299 -0.000000998 -0.000065758 16 1 0.000034330 -0.000000955 0.000071079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343233 RMS 0.000098737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006869703 Magnitude of analytic gradient = 0.0006840688 Magnitude of difference = 0.0000079552 Angle between gradients (degrees)= 0.6191 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822356659 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66678 # OF POINTS ALONG THE PATH = 59 # 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 0.823352 -1.502829 0.641451 2 1 0 0.212938 -1.117050 1.446395 3 1 0 0.854135 -2.582017 0.610502 4 6 0 1.473274 -0.729288 -0.231893 5 1 0 2.073709 -1.177806 -1.029493 6 6 0 1.468323 0.738967 -0.231566 7 1 0 2.065593 1.191879 -1.029059 8 6 0 0.813347 1.507717 0.642232 9 1 0 0.205679 1.117472 1.447100 10 1 0 0.836848 2.587102 0.611763 11 6 0 -2.183042 -0.670654 -0.424921 12 1 0 -1.499173 -1.262655 -1.021225 13 1 0 -2.856255 -1.270808 0.172685 14 6 0 -2.187155 0.656771 -0.425394 15 1 0 -2.864073 1.253168 0.171787 16 1 0 -1.506963 1.252575 -1.022116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080070 1.804433 0.000000 4 C 1.335475 2.134351 2.127337 0.000000 5 H 2.112128 3.097770 2.479667 1.094466 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162683 7 H 3.405175 3.858932 4.289298 2.162683 2.369699 8 C 3.010563 2.810084 4.090060 2.490741 3.405174 9 H 2.810083 2.234534 3.847936 2.799346 3.858931 10 H 4.090061 3.847936 5.169147 3.480695 4.289298 11 C 3.296675 3.072754 3.734951 3.661877 4.329277 12 H 2.866408 3.006938 3.152984 3.121373 3.573899 13 H 3.716595 3.326548 3.959538 4.381980 5.075275 14 C 3.855539 3.522851 4.562047 3.918844 4.678201 15 H 4.627440 4.087854 5.359681 4.785987 5.633329 16 H 3.973672 3.829716 4.790023 3.665248 4.327587 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335475 2.112128 0.000000 9 H 2.134352 3.097770 1.081372 0.000000 10 H 2.127338 2.479668 1.080070 1.804432 0.000000 11 C 3.918786 4.678130 3.855186 3.522477 4.561515 12 H 3.665527 4.328089 3.973638 3.829381 4.790018 13 H 4.785874 5.633258 4.626733 4.086986 5.358663 14 C 3.661536 4.328581 3.296505 3.073131 3.734497 15 H 4.381410 5.074189 3.716118 3.326892 3.958507 16 H 3.121072 3.573077 2.866877 3.008059 3.153406 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807528 0.000000 14 C 1.327431 2.124271 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515242 3.100903 1.083384 1.807527 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): 4.0650961 2.1183191 1.5771046 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 133.8712106958 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717015550653E-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=1.91D-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=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.21D-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=1.53D-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 0.000098953 0.000028571 -0.000102769 2 1 0.000007917 -0.000003788 -0.000034403 3 1 0.000007714 0.000001795 -0.000006067 4 6 0.000244135 -0.000023773 0.000073666 5 1 0.000021969 0.000004754 0.000033025 6 6 0.000243980 0.000025265 0.000073541 7 1 0.000022026 -0.000004616 0.000032951 8 6 0.000099232 -0.000027767 -0.000102796 9 1 0.000007873 0.000003856 -0.000034348 10 1 0.000007738 -0.000001734 -0.000006087 11 6 -0.000325719 -0.000306724 0.000037210 12 1 -0.000307855 0.000202291 0.000365681 13 1 0.000252406 0.000209657 -0.000366548 14 6 -0.000327233 0.000304548 0.000037118 15 1 0.000253592 -0.000208150 -0.000366214 16 1 -0.000306727 -0.000204185 0.000366041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366548 RMS 0.000182867 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553214760 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 0.823309 -1.502828 0.641562 2 1 0 0.213401 -1.117049 1.446840 3 1 0 0.854057 -2.582017 0.610589 4 6 0 1.472735 -0.729291 -0.232101 5 1 0 2.072699 -1.177812 -1.030002 6 6 0 1.467785 0.738966 -0.231774 7 1 0 2.064583 1.191878 -1.029567 8 6 0 0.813304 1.507716 0.642342 9 1 0 0.206141 1.117474 1.447544 10 1 0 0.836769 2.587101 0.611850 11 6 0 -2.182497 -0.670652 -0.424836 12 1 0 -1.497745 -1.262630 -1.018532 13 1 0 -2.856615 -1.270796 0.170116 14 6 0 -2.186610 0.656773 -0.425309 15 1 0 -2.864434 1.253153 0.169218 16 1 0 -1.505534 1.252560 -1.019423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804408 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490724 2.799288 3.480685 1.468265 2.162667 7 H 3.405125 3.858836 4.289263 2.162667 2.369704 8 C 3.010560 2.810069 4.090059 2.490723 3.405124 9 H 2.810069 2.234534 3.847924 2.799288 3.858836 10 H 4.090060 3.847925 5.169148 3.480684 4.289262 11 C 3.296148 3.072909 3.734445 3.660780 4.327832 12 H 2.863721 3.004543 3.150522 3.118762 3.571469 13 H 3.717249 3.328463 3.960102 4.381584 5.074157 14 C 3.855088 3.522987 4.561634 3.917819 4.676865 15 H 4.627957 4.089406 5.360085 4.785622 5.632317 16 H 3.971718 3.827824 4.788381 3.663017 4.325571 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134274 3.097649 1.081335 0.000000 10 H 2.127319 2.479602 1.080071 1.804407 0.000000 11 C 3.917761 4.676795 3.854735 3.522612 4.561102 12 H 3.663297 4.326074 3.971683 3.827487 4.788375 13 H 4.785509 5.632247 4.627249 4.088537 5.359067 14 C 3.660439 4.327136 3.295977 3.073285 3.733991 15 H 4.381016 5.073071 3.716773 3.328807 3.959072 16 H 3.118460 3.570647 2.864189 3.005662 3.150942 11 12 13 14 15 11 C 0.000000 12 H 1.082497 0.000000 13 H 1.081007 1.805403 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123808 2.515203 3.099637 1.082496 1.805402 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): 4.0652266 2.1193279 1.5776461 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 133.8852453994 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716995825835E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 0.000087426 0.000000295 -0.000078199 2 1 -0.000005806 -0.000000173 -0.000016554 3 1 0.000008111 -0.000000008 -0.000005929 4 6 0.000260995 0.000000594 0.000052444 5 1 0.000035325 0.000000146 0.000014597 6 6 0.000260981 0.000001080 0.000052345 7 1 0.000035313 0.000000072 0.000014573 8 6 0.000087536 0.000000371 -0.000078252 9 1 -0.000005788 0.000000152 -0.000016542 10 1 0.000008117 0.000000069 -0.000005945 11 6 -0.000330348 -0.000002113 0.000029171 12 1 0.000028148 0.000001304 0.000070034 13 1 -0.000084071 0.000000574 -0.000065675 14 6 -0.000330108 -0.000000108 0.000029472 15 1 -0.000084027 -0.000001159 -0.000065627 16 1 0.000028196 -0.000001096 0.000070086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330348 RMS 0.000094316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006567727 Magnitude of analytic gradient = 0.0006534416 Magnitude of difference = 0.0000090822 Angle between gradients (degrees)= 0.7390 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856246581 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92794 # OF POINTS ALONG THE PATH = 60 # 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 0.827428 -1.502821 0.638109 2 1 0 0.210247 -1.117127 1.437961 3 1 0 0.858600 -2.582025 0.607475 4 6 0 1.484840 -0.729257 -0.229572 5 1 0 2.092183 -1.177747 -1.021957 6 6 0 1.479890 0.739009 -0.229248 7 1 0 2.084064 1.191933 -1.021534 8 6 0 0.817427 1.507740 0.638886 9 1 0 0.202993 1.117541 1.438668 10 1 0 0.841317 2.587143 0.608726 11 6 0 -2.197881 -0.670696 -0.423751 12 1 0 -1.485752 -1.262446 -0.986407 13 1 0 -2.899577 -1.270983 0.139949 14 6 0 -2.201982 0.656714 -0.424209 15 1 0 -2.907374 1.253041 0.139081 16 1 0 -1.493517 1.252466 -0.987266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080088 1.804438 0.000000 4 C 1.335463 2.134407 2.127339 0.000000 5 H 2.112131 3.097830 2.479671 1.094478 0.000000 6 C 2.490747 2.799432 3.480715 1.468275 2.162694 7 H 3.405179 3.859023 4.289311 2.162694 2.369694 8 C 3.010578 2.810180 4.090093 2.490746 3.405179 9 H 2.810180 2.234679 3.848050 2.799431 3.859023 10 H 4.090093 3.848051 5.169197 3.480715 4.289311 11 C 3.312473 3.076418 3.749491 3.688302 4.361146 12 H 2.836836 2.962278 3.126937 3.111513 3.579114 13 H 3.767291 3.373353 4.007656 4.433185 5.126049 14 C 3.869036 3.526051 4.573944 3.943534 4.707696 15 H 4.668249 4.126056 5.395339 4.832903 5.679111 16 H 3.952245 3.794668 4.772732 3.656767 4.331787 6 7 8 9 10 6 C 0.000000 7 H 1.094478 0.000000 8 C 1.335463 2.112131 0.000000 9 H 2.134408 3.097830 1.081404 0.000000 10 H 2.127340 2.479672 1.080089 1.804436 0.000000 11 C 3.943488 4.707630 3.868704 3.525705 4.573429 12 H 3.657068 4.332297 3.952233 3.794363 4.772739 13 H 4.832816 5.679056 4.667586 4.125246 5.394365 14 C 3.687948 4.360441 3.312287 3.076780 3.749024 15 H 4.432604 5.124959 3.766805 3.373673 4.006629 16 H 3.111170 3.578257 2.837253 2.963361 3.127300 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807665 0.000000 14 C 1.327417 2.124200 2.126248 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124201 2.514924 3.100873 1.083456 1.807664 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): 4.0773156 2.0943551 1.5619785 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 133.7426131878 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716345439363E-01 A.U. after 11 cycles NFock= 10 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 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=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-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=9.18D-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=1.53D-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 0.000102468 0.000025942 -0.000090527 2 1 0.000008685 -0.000003298 -0.000030240 3 1 0.000007968 0.000001610 -0.000005399 4 6 0.000229018 -0.000021580 0.000068733 5 1 0.000020103 0.000004251 0.000029796 6 6 0.000228898 0.000023003 0.000068650 7 1 0.000020152 -0.000004133 0.000029757 8 6 0.000102689 -0.000025144 -0.000090627 9 1 0.000008648 0.000003378 -0.000030222 10 1 0.000007989 -0.000001550 -0.000005418 11 6 -0.000315850 -0.000295921 0.000029917 12 1 -0.000316733 0.000194510 0.000334877 13 1 0.000263900 0.000202734 -0.000337410 14 6 -0.000317214 0.000293811 0.000029879 15 1 0.000264988 -0.000201066 -0.000337035 16 1 -0.000315709 -0.000196546 0.000335267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337410 RMS 0.000175875 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580107096 at pt 99 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 0.827378 -1.502821 0.638218 2 1 0 0.210701 -1.117128 1.438414 3 1 0 0.858514 -2.582026 0.607555 4 6 0 1.484298 -0.729259 -0.229789 5 1 0 2.091173 -1.177752 -1.022485 6 6 0 1.479348 0.739008 -0.229466 7 1 0 2.083055 1.191932 -1.022060 8 6 0 0.817377 1.507740 0.638995 9 1 0 0.203446 1.117544 1.439121 10 1 0 0.841230 2.587144 0.608807 11 6 0 -2.197325 -0.670695 -0.423654 12 1 0 -1.484347 -1.262426 -0.983602 13 1 0 -2.899897 -1.270970 0.137283 14 6 0 -2.201426 0.656716 -0.424112 15 1 0 -2.907693 1.253026 0.136415 16 1 0 -1.492112 1.252455 -0.984462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080090 1.804416 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097721 2.479610 1.094444 0.000000 6 C 2.490731 2.799381 3.480706 1.468276 2.162679 7 H 3.405135 3.858938 4.289279 2.162679 2.369698 8 C 3.010577 2.810170 4.090094 2.490730 3.405134 9 H 2.810169 2.234684 3.848043 2.799380 3.858938 10 H 4.090094 3.848044 5.169199 3.480705 4.289278 11 C 3.311923 3.076555 3.748964 3.687189 4.359693 12 H 2.834107 2.959808 3.124440 3.108916 3.576734 13 H 3.767926 3.375267 4.008201 4.432760 5.124893 14 C 3.868566 3.526171 4.573513 3.942493 4.706350 15 H 4.668753 4.127616 5.395731 4.832510 5.678063 16 H 3.950275 3.792733 4.771081 3.654551 4.329814 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097721 1.081372 0.000000 10 H 2.127322 2.479611 1.080090 1.804415 0.000000 11 C 3.942448 4.706286 3.868233 3.525824 4.572998 12 H 3.654853 4.330325 3.950262 3.792426 4.771086 13 H 4.832422 5.678008 4.668090 4.126805 5.394758 14 C 3.686836 4.358988 3.311738 3.076916 3.748497 15 H 4.432180 5.123804 3.767441 3.375587 4.007175 16 H 3.108572 3.575877 2.834523 2.960891 3.124802 11 12 13 14 15 11 C 0.000000 12 H 1.082601 0.000000 13 H 1.081013 1.805613 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125795 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514893 3.099653 1.082600 1.805612 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): 4.0774358 2.0953640 1.5625228 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 133.7565376410 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716327236559E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000092473 0.000000240 -0.000067317 2 1 -0.000003584 -0.000000184 -0.000014435 3 1 0.000008371 -0.000000011 -0.000005167 4 6 0.000244708 0.000000534 0.000049429 5 1 0.000032223 0.000000131 0.000013200 6 6 0.000244729 0.000001028 0.000049350 7 1 0.000032225 0.000000066 0.000013185 8 6 0.000092529 0.000000458 -0.000067423 9 1 -0.000003582 0.000000177 -0.000014436 10 1 0.000008378 0.000000075 -0.000005185 11 6 -0.000320192 -0.000002255 0.000021218 12 1 0.000020401 0.000001317 0.000065728 13 1 -0.000074625 0.000000733 -0.000062797 14 6 -0.000319929 0.000000105 0.000021597 15 1 -0.000074576 -0.000001255 -0.000062737 16 1 0.000020453 -0.000001160 0.000065791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320192 RMS 0.000089931 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 = 0.0006263311 Magnitude of analytic gradient = 0.0006230599 Magnitude of difference = 0.0000093282 Angle between gradients (degrees)= 0.8012 Pt 61 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 = 0.873021624 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18903 # OF POINTS ALONG THE PATH = 61 # 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 0.832120 -1.502812 0.635115 2 1 0 0.208788 -1.117209 1.430262 3 1 0 0.863613 -2.582033 0.604731 4 6 0 1.496444 -0.729226 -0.227245 5 1 0 2.110118 -1.177692 -1.014766 6 6 0 1.491496 0.739052 -0.226926 7 1 0 2.102005 1.191988 -1.014348 8 6 0 0.822120 1.507766 0.635886 9 1 0 0.201531 1.117624 1.430964 10 1 0 0.846335 2.587188 0.605972 11 6 0 -2.213367 -0.670742 -0.422929 12 1 0 -1.475688 -1.262272 -0.951946 13 1 0 -2.940852 -1.271142 0.106824 14 6 0 -2.217454 0.656655 -0.423366 15 1 0 -2.948624 1.252912 0.105994 16 1 0 -1.483426 1.252370 -0.952766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080107 1.804440 0.000000 4 C 1.335451 2.134460 2.127335 0.000000 5 H 2.112129 3.097883 2.479661 1.094489 0.000000 6 C 2.490752 2.799521 3.480732 1.468287 2.162706 7 H 3.405185 3.859117 4.289320 2.162706 2.369695 8 C 3.010595 2.810286 4.090128 2.490751 3.405184 9 H 2.810286 2.234846 3.848178 2.799520 3.859116 10 H 4.090129 3.848179 5.169249 3.480732 4.289320 11 C 3.329683 3.082285 3.765226 3.715429 4.393153 12 H 2.811156 2.921201 3.104407 3.105302 3.587353 13 H 3.816815 3.419855 4.054664 4.482731 5.174843 14 C 3.883759 3.531173 4.586836 3.968901 4.737348 15 H 4.708291 4.164181 5.430349 4.878376 5.723182 16 H 3.933720 3.762621 4.757840 3.651401 4.338503 6 7 8 9 10 6 C 0.000000 7 H 1.094489 0.000000 8 C 1.335451 2.112130 0.000000 9 H 2.134460 3.097883 1.081430 0.000000 10 H 2.127335 2.479662 1.080107 1.804439 0.000000 11 C 3.968872 4.737296 3.883448 3.530850 4.586341 12 H 3.651730 4.339029 3.933732 3.762344 4.757861 13 H 4.878317 5.723150 4.707675 4.163427 5.429424 14 C 3.715063 4.392444 3.329478 3.082617 3.764744 15 H 4.482137 5.173753 3.816313 3.420135 4.053638 16 H 3.104916 3.586468 2.811510 2.922226 3.104705 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807700 0.000000 14 C 1.327404 2.124122 2.126220 0.000000 15 H 2.126219 3.100794 2.524066 1.081828 0.000000 16 H 2.124124 2.514654 3.100797 1.083484 1.807699 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): 4.0889640 2.0696295 1.5465048 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 133.6056322835 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000407 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715723507141E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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=1.94D-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=4.93D-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=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000106643 0.000022333 -0.000074880 2 1 0.000009234 -0.000002700 -0.000025193 3 1 0.000008329 0.000001387 -0.000004507 4 6 0.000212739 -0.000018447 0.000062225 5 1 0.000018366 0.000003591 0.000025642 6 6 0.000212668 0.000019798 0.000062194 7 1 0.000018404 -0.000003494 0.000025642 8 6 0.000106817 -0.000021537 -0.000075040 9 1 0.000009210 0.000002789 -0.000025214 10 1 0.000008350 -0.000001327 -0.000004524 11 6 -0.000305543 -0.000273884 0.000020166 12 1 -0.000310205 0.000179410 0.000293491 13 1 0.000260044 0.000187875 -0.000297230 14 6 -0.000306723 0.000271835 0.000020183 15 1 0.000260988 -0.000186148 -0.000296839 16 1 -0.000309321 -0.000181481 0.000293884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310205 RMS 0.000163709 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587984078 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 0.832060 -1.502814 0.635209 2 1 0 0.209198 -1.117213 1.430688 3 1 0 0.863518 -2.582035 0.604795 4 6 0 1.495929 -0.729228 -0.227460 5 1 0 2.109170 -1.177697 -1.015278 6 6 0 1.490981 0.739051 -0.227140 7 1 0 2.101057 1.191987 -1.014859 8 6 0 0.822060 1.507767 0.635980 9 1 0 0.201941 1.117630 1.431390 10 1 0 0.846240 2.587190 0.606036 11 6 0 -2.212826 -0.670740 -0.422820 12 1 0 -1.474336 -1.262257 -0.949096 13 1 0 -2.941150 -1.271130 0.104134 14 6 0 -2.216914 0.656657 -0.423258 15 1 0 -2.948922 1.252898 0.103303 16 1 0 -1.482075 1.252364 -0.949917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804422 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479607 1.094461 0.000000 6 C 2.490739 2.799479 3.480724 1.468288 2.162693 7 H 3.405147 3.859046 4.289292 2.162693 2.369698 8 C 3.010597 2.810281 4.090131 2.490738 3.405146 9 H 2.810281 2.234855 3.848177 2.799478 3.859045 10 H 4.090132 3.848178 5.169254 3.480724 4.289292 11 C 3.329129 3.082374 3.764696 3.714358 4.391772 12 H 2.808443 2.918681 3.101928 3.102798 3.585115 13 H 3.817437 3.421714 4.055198 4.482330 5.173736 14 C 3.883286 3.531253 4.586402 3.967899 4.736069 15 H 4.708788 4.165704 5.430737 4.878004 5.722176 16 H 3.931774 3.760662 4.756212 3.649268 4.336647 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097790 1.081403 0.000000 10 H 2.127320 2.479609 1.080109 1.804421 0.000000 11 C 3.967870 4.736016 3.882974 3.530930 4.585907 12 H 3.649597 4.337173 3.931786 3.760383 4.756233 13 H 4.877946 5.722144 4.708172 4.164949 5.429812 14 C 3.713992 4.391064 3.328924 3.082706 3.764215 15 H 4.481737 5.172647 3.816937 3.421995 4.054174 16 H 3.102411 3.584229 2.808796 2.919706 3.102225 11 12 13 14 15 11 C 0.000000 12 H 1.082694 0.000000 13 H 1.081019 1.805800 0.000000 14 C 1.327404 2.123714 2.125799 0.000000 15 H 2.125800 3.099669 2.524040 1.081020 0.000000 16 H 2.123714 2.514633 3.099668 1.082693 1.805799 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): 4.0890868 2.0705934 1.5470250 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 133.6189137889 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708009424E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000098718 0.000000267 -0.000054029 2 1 -0.000001086 -0.000000171 -0.000011907 3 1 0.000008740 -0.000000007 -0.000004192 4 6 0.000226514 0.000000495 0.000045598 5 1 0.000028749 0.000000110 0.000011496 6 6 0.000226577 0.000000948 0.000045549 7 1 0.000028766 0.000000065 0.000011494 8 6 0.000098741 0.000000473 -0.000054177 9 1 -0.000001098 0.000000181 -0.000011921 10 1 0.000008750 0.000000073 -0.000004210 11 6 -0.000309478 -0.000002305 0.000011567 12 1 0.000012509 0.000001251 0.000059068 13 1 -0.000064898 0.000000818 -0.000057770 14 6 -0.000309217 0.000000225 0.000011996 15 1 -0.000064848 -0.000001273 -0.000057701 16 1 0.000012560 -0.000001148 0.000059139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309478 RMS 0.000085221 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 = 0.0005932167 Magnitude of analytic gradient = 0.0005904298 Magnitude of difference = 0.0000087781 Angle between gradients (degrees)= 0.8059 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868967801 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.45006 # OF POINTS ALONG THE PATH = 62 # 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 0.837554 -1.502798 0.632578 2 1 0 0.208801 -1.117289 1.423516 3 1 0 0.869302 -2.582035 0.602384 4 6 0 1.508072 -0.729195 -0.224939 5 1 0 2.127377 -1.177644 -1.008064 6 6 0 1.503128 0.739096 -0.224621 7 1 0 2.119279 1.192045 -1.007644 8 6 0 0.827555 1.507793 0.633340 9 1 0 0.201533 1.117716 1.424205 10 1 0 0.852032 2.587233 0.603614 11 6 0 -2.229616 -0.670791 -0.422543 12 1 0 -1.469224 -1.262138 -0.918576 13 1 0 -2.980048 -1.271286 0.073897 14 6 0 -2.233690 0.656595 -0.422958 15 1 0 -2.987794 1.252781 0.073111 16 1 0 -1.476935 1.252290 -0.919351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081449 0.000000 3 H 1.080126 1.804439 0.000000 4 C 1.335437 2.134509 2.127324 0.000000 5 H 2.112125 3.097928 2.479639 1.094500 0.000000 6 C 2.490757 2.799608 3.480745 1.468299 2.162721 7 H 3.405191 3.859208 4.289325 2.162721 2.369703 8 C 3.010608 2.810390 4.090159 2.490756 3.405190 9 H 2.810390 2.235017 3.848306 2.799607 3.859207 10 H 4.090159 3.848307 5.169297 3.480745 4.289325 11 C 3.348590 3.090821 3.782410 3.743364 4.425282 12 H 2.790201 2.884812 3.086122 3.103136 3.598706 13 H 3.865205 3.466114 4.100592 4.530606 5.221608 14 C 3.899958 3.538628 4.600936 3.995048 4.767146 15 H 4.747579 4.202266 5.464717 4.922385 5.765490 16 H 3.918655 3.734386 4.745794 3.649488 4.347817 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 C 1.335437 2.112126 0.000000 9 H 2.134509 3.097928 1.081448 0.000000 10 H 2.127325 2.479640 1.080126 1.804438 0.000000 11 C 3.995039 4.767115 3.899669 3.538322 4.600464 12 H 3.649847 4.348367 3.918693 3.734134 4.745834 13 H 4.922359 5.765489 4.747010 4.201562 5.463845 14 C 3.742988 4.424579 3.348362 3.091109 3.781917 15 H 4.530000 5.220527 3.864683 3.466339 4.099568 16 H 3.102708 3.597802 2.790486 2.885762 3.086354 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327391 2.124048 2.126179 0.000000 15 H 2.126178 3.100695 2.524079 1.081755 0.000000 16 H 2.124049 2.514440 3.100698 1.083484 1.807671 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): 4.0997567 2.0439848 1.5306250 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 133.4577833331 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715154760522E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.94D-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=4.93D-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=9.12D-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=1.51D-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 0.000109160 0.000018156 -0.000058095 2 1 0.000009387 -0.000002071 -0.000019886 3 1 0.000008594 0.000001143 -0.000003534 4 6 0.000195038 -0.000014770 0.000054445 5 1 0.000016741 0.000002855 0.000021018 6 6 0.000195027 0.000016039 0.000054464 7 1 0.000016769 -0.000002778 0.000021056 8 6 0.000109303 -0.000017368 -0.000058293 9 1 0.000009378 0.000002167 -0.000019942 10 1 0.000008616 -0.000001082 -0.000003547 11 6 -0.000292019 -0.000246517 0.000010073 12 1 -0.000293258 0.000161034 0.000249735 13 1 0.000246009 0.000169113 -0.000254053 14 6 -0.000293029 0.000244545 0.000010129 15 1 0.000246800 -0.000167417 -0.000253673 16 1 -0.000292517 -0.000163048 0.000250103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293258 RMS 0.000148901 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573546875 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 0.837486 -1.502801 0.632653 2 1 0 0.209148 -1.117294 1.423893 3 1 0 0.869201 -2.582039 0.602427 4 6 0 1.507607 -0.729197 -0.225141 5 1 0 2.126532 -1.177648 -1.008533 6 6 0 1.502663 0.739094 -0.224822 7 1 0 2.118433 1.192043 -1.008113 8 6 0 0.827488 1.507795 0.633415 9 1 0 0.201881 1.117723 1.424582 10 1 0 0.851931 2.587236 0.603658 11 6 0 -2.229115 -0.670789 -0.422427 12 1 0 -1.467971 -1.262127 -0.915759 13 1 0 -2.980324 -1.271275 0.071255 14 6 0 -2.233189 0.656596 -0.422842 15 1 0 -2.988069 1.252768 0.070469 16 1 0 -1.475683 1.252288 -0.916535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.080127 1.804426 0.000000 4 C 1.335416 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479594 1.094477 0.000000 6 C 2.490747 2.799576 3.480739 1.468300 2.162710 7 H 3.405161 3.859153 4.289302 2.162710 2.369705 8 C 3.010613 2.810391 4.090164 2.490746 3.405160 9 H 2.810390 2.235030 3.848311 2.799575 3.859152 10 H 4.090165 3.848311 5.169304 3.480739 4.289302 11 C 3.348056 3.090857 3.781900 3.742382 4.424035 12 H 2.787586 2.882305 3.083737 3.100812 3.596692 13 H 3.865804 3.467863 4.101108 4.530256 5.220601 14 C 3.899501 3.538662 4.600518 3.994129 4.765989 15 H 4.748062 4.203708 5.465095 4.922060 5.764574 16 H 3.916790 3.732449 4.744237 3.647509 4.346147 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134462 3.097854 1.081427 0.000000 10 H 2.127312 2.479596 1.080127 1.804425 0.000000 11 C 3.994119 4.765957 3.899212 3.538356 4.600046 12 H 3.647869 4.346697 3.916828 3.732197 4.744277 13 H 4.922034 5.764572 4.747492 4.203003 5.464223 14 C 3.742006 4.423331 3.347829 3.091145 3.781406 15 H 4.529651 5.219521 3.865284 3.468090 4.100085 16 H 3.100383 3.595787 2.787871 2.883255 3.083968 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805960 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514427 3.099684 1.082773 1.805959 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): 4.0998869 2.0448644 1.5310986 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 133.4700002819 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715142212993E-01 A.U. after 9 cycles NFock= 8 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 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 0.000103541 0.000000343 -0.000040347 2 1 0.000001273 -0.000000142 -0.000009297 3 1 0.000009012 0.000000002 -0.000003160 4 6 0.000206380 0.000000465 0.000040943 5 1 0.000025101 0.000000086 0.000009648 6 6 0.000206492 0.000000848 0.000040932 7 1 0.000025133 0.000000064 0.000009657 8 6 0.000103549 0.000000430 -0.000040520 9 1 0.000001250 0.000000168 -0.000009322 10 1 0.000009026 0.000000065 -0.000003176 11 6 -0.000295558 -0.000002234 0.000002236 12 1 0.000005767 0.000001117 0.000051476 13 1 -0.000055749 0.000000810 -0.000051683 14 6 -0.000295326 0.000000241 0.000002677 15 1 -0.000055704 -0.000001203 -0.000051612 16 1 0.000005812 -0.000001062 0.000051548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295558 RMS 0.000079924 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 = 0.0005558251 Magnitude of analytic gradient = 0.0005537313 Magnitude of difference = 0.0000076826 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854695932 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71107 # OF POINTS ALONG THE PATH = 63 # 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 0.843748 -1.502777 0.630554 2 1 0 0.210358 -1.117359 1.417845 3 1 0 0.875687 -2.582030 0.600494 4 6 0 1.519660 -0.729164 -0.222689 5 1 0 2.143827 -1.177604 -1.001963 6 6 0 1.514724 0.739139 -0.222370 7 1 0 2.135756 1.192103 -1.001532 8 6 0 0.833750 1.507818 0.631306 9 1 0 0.203071 1.117809 1.418512 10 1 0 0.858429 2.587275 0.601715 11 6 0 -2.246588 -0.670843 -0.422618 12 1 0 -1.466135 -1.262040 -0.886611 13 1 0 -3.017289 -1.271416 0.041466 14 6 0 -2.250649 0.656532 -0.423007 15 1 0 -3.025011 1.252649 0.040728 16 1 0 -1.473822 1.252224 -0.887338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080144 1.804435 0.000000 4 C 1.335424 2.134553 2.127309 0.000000 5 H 2.112121 3.097967 2.479609 1.094509 0.000000 6 C 2.490758 2.799689 3.480752 1.468311 2.162738 7 H 3.405197 3.859294 4.289328 2.162738 2.369720 8 C 3.010612 2.810483 4.090179 2.490757 3.405196 9 H 2.810483 2.235180 3.848425 2.799688 3.859294 10 H 4.090180 3.848425 5.169334 3.480752 4.289329 11 C 3.369193 3.102139 3.801052 3.772001 4.457375 12 H 2.774041 2.853433 3.072130 3.104790 3.612791 13 H 3.912564 3.512244 4.145538 4.576868 5.266371 14 C 3.917640 3.548518 4.616255 4.021879 4.796943 15 H 4.786184 4.240401 5.498504 4.964977 5.806050 16 H 3.907065 3.710156 4.736596 3.650834 4.359425 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 C 1.335424 2.112121 0.000000 9 H 2.134553 3.097968 1.081460 0.000000 10 H 2.127309 2.479611 1.080144 1.804434 0.000000 11 C 4.021892 4.796941 3.917372 3.548220 4.615812 12 H 3.651226 4.360005 3.907129 3.709923 4.736659 13 H 4.964986 5.806087 4.785662 4.239737 5.497688 14 C 3.771619 4.456689 3.368944 3.102372 3.800552 15 H 4.576254 5.265310 3.912024 3.512405 4.144519 16 H 3.104327 3.611884 2.774256 2.854292 3.072302 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123984 2.126137 0.000000 15 H 2.126135 3.100599 2.524077 1.081685 0.000000 16 H 2.123986 2.514276 3.100601 1.083472 1.807621 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): 4.1095352 2.0175417 1.5144128 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 133.2990753498 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714640422896E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=4.94D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000108678 0.000013962 -0.000042286 2 1 0.000009157 -0.000001489 -0.000014909 3 1 0.000008630 0.000000899 -0.000002609 4 6 0.000176022 -0.000011080 0.000046026 5 1 0.000015145 0.000002142 0.000016462 6 6 0.000176074 0.000012254 0.000046093 7 1 0.000015164 -0.000002083 0.000016535 8 6 0.000108803 -0.000013197 -0.000042498 9 1 0.000009162 0.000001590 -0.000014993 10 1 0.000008655 -0.000000840 -0.000002616 11 6 -0.000273964 -0.000219820 0.000001426 12 1 -0.000272721 0.000143357 0.000210146 13 1 0.000228744 0.000150658 -0.000214550 14 6 -0.000274853 0.000217953 0.000001503 15 1 0.000229404 -0.000149045 -0.000214203 16 1 -0.000272098 -0.000145262 0.000210474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274853 RMS 0.000134059 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.544279282 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 0.843677 -1.502780 0.630611 2 1 0 0.210645 -1.117366 1.418170 3 1 0 0.875586 -2.582035 0.600520 4 6 0 1.519250 -0.729166 -0.222872 5 1 0 2.143092 -1.177606 -1.002382 6 6 0 1.514314 0.739138 -0.222553 7 1 0 2.135021 1.192101 -1.001951 8 6 0 0.833679 1.507821 0.631363 9 1 0 0.203359 1.117818 1.418838 10 1 0 0.858329 2.587279 0.601741 11 6 0 -2.246135 -0.670841 -0.422501 12 1 0 -1.465009 -1.262033 -0.883883 13 1 0 -3.017531 -1.271407 0.038919 14 6 0 -2.250196 0.656534 -0.422890 15 1 0 -3.025253 1.252638 0.038181 16 1 0 -1.472697 1.252224 -0.884610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.080145 1.804426 0.000000 4 C 1.335407 2.134518 2.127299 0.000000 5 H 2.112081 3.097911 2.479574 1.094492 0.000000 6 C 2.490751 2.799667 3.480748 1.468312 2.162730 7 H 3.405174 3.859255 4.289311 2.162730 2.369721 8 C 3.010618 2.810488 4.090187 2.490750 3.405174 9 H 2.810488 2.235196 3.848434 2.799666 3.859254 10 H 4.090187 3.848434 5.169342 3.480748 4.289311 11 C 3.368695 3.102132 3.800576 3.771124 4.456275 12 H 2.771585 2.850999 3.069893 3.102690 3.611034 13 H 3.913127 3.513856 4.146023 4.576564 5.265467 14 C 3.917212 3.548516 4.615865 4.021056 4.795921 15 H 4.786640 4.241736 5.498862 4.964695 5.805226 16 H 3.905321 3.708288 4.735143 3.649047 4.357967 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097912 1.081445 0.000000 10 H 2.127300 2.479575 1.080145 1.804425 0.000000 11 C 4.021069 4.795919 3.916945 3.548218 4.615421 12 H 3.649440 4.358547 3.905385 3.708054 4.735206 13 H 4.964703 5.805262 4.786117 4.241073 5.498046 14 C 3.770742 4.455588 3.368446 3.102367 3.800075 15 H 4.575952 5.264405 3.912587 3.514018 4.145006 16 H 3.102227 3.610126 2.771800 2.851859 3.070063 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806094 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081037 0.000000 16 H 2.123660 2.514269 3.099699 1.082838 1.806094 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): 4.1096688 2.0183230 1.5148325 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 133.3100848057 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714630373144E-01 A.U. after 9 cycles NFock= 8 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 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 0.000105278 0.000000426 -0.000027900 2 1 0.000003206 -0.000000108 -0.000006876 3 1 0.000009048 0.000000013 -0.000002207 4 6 0.000184801 0.000000431 0.000035683 5 1 0.000021477 0.000000065 0.000007814 6 6 0.000184961 0.000000745 0.000035711 7 1 0.000021523 0.000000063 0.000007835 8 6 0.000105291 0.000000361 -0.000028077 9 1 0.000003174 0.000000147 -0.000006911 10 1 0.000009071 0.000000055 -0.000002217 11 6 -0.000277219 -0.000002084 -0.000005326 12 1 0.000000797 0.000000964 0.000044249 13 1 -0.000047620 0.000000748 -0.000045627 14 6 -0.000277038 0.000000205 -0.000004908 15 1 -0.000047584 -0.000001086 -0.000045560 16 1 0.000000833 -0.000000943 0.000044317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277219 RMS 0.000073917 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 = 0.0005135762 Magnitude of analytic gradient = 0.0005121117 Magnitude of difference = 0.0000065020 Angle between gradients (degrees)= 0.7078 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848142913 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.97213 # OF POINTS ALONG THE PATH = 64 # 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 0.850641 -1.502747 0.629051 2 1 0 0.213408 -1.117417 1.413286 3 1 0 0.882713 -2.582016 0.599074 4 6 0 1.531117 -0.729134 -0.220535 5 1 0 2.159360 -1.177571 -0.996542 6 6 0 1.526194 0.739181 -0.220213 7 1 0 2.151331 1.192161 -0.996089 8 6 0 0.840644 1.507840 0.629791 9 1 0 0.206093 1.117901 1.413923 10 1 0 0.865476 2.587313 0.600289 11 6 0 -2.264138 -0.670898 -0.423125 12 1 0 -1.465888 -1.261973 -0.855931 13 1 0 -3.052811 -1.271537 0.009489 14 6 0 -2.268188 0.656468 -0.423487 15 1 0 -3.060512 1.252518 0.008800 16 1 0 -1.473556 1.252169 -0.856610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080162 1.804428 0.000000 4 C 1.335411 2.134594 2.127290 0.000000 5 H 2.112117 3.098002 2.479574 1.094519 0.000000 6 C 2.490756 2.799764 3.480755 1.468323 2.162758 7 H 3.405203 3.859376 4.289330 2.162758 2.369745 8 C 3.010604 2.810563 4.090188 2.490755 3.405202 9 H 2.810563 2.235330 3.848530 2.799764 3.859375 10 H 4.090189 3.848530 5.169359 3.480755 4.289331 11 C 3.391297 3.116090 3.820986 3.801104 4.489193 12 H 2.762146 2.826708 3.061941 3.109612 3.628956 13 H 3.959072 3.558453 4.189667 4.621634 5.309204 14 C 3.936641 3.560720 4.632666 4.049173 4.826518 15 H 4.824243 4.278753 5.531826 5.006256 5.844921 16 H 3.898543 3.689608 4.729904 3.654888 4.372790 6 7 8 9 10 6 C 0.000000 7 H 1.094519 0.000000 8 C 1.335411 2.112118 0.000000 9 H 2.134594 3.098003 1.081466 0.000000 10 H 2.127290 2.479576 1.080162 1.804427 0.000000 11 C 4.049211 4.826556 3.936395 3.560419 4.632256 12 H 3.655313 4.373407 3.898632 3.689384 4.729994 13 H 5.006299 5.845005 4.823764 4.278119 5.531070 14 C 3.800724 4.488540 3.391028 3.116258 3.820489 15 H 4.621021 5.308178 3.958515 3.558540 4.188666 16 H 3.109125 3.628065 2.762296 2.827466 3.062064 11 12 13 14 15 11 C 0.000000 12 H 1.083463 0.000000 13 H 1.081631 1.807586 0.000000 14 C 1.327372 2.123937 2.126101 0.000000 15 H 2.126100 3.100524 2.524067 1.081631 0.000000 16 H 2.123938 2.514153 3.100526 1.083464 1.807586 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): 4.1182596 1.9905858 1.4980165 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 133.1312936046 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714179464657E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=4.95D-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=9.06D-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=1.48D-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 0.000104989 0.000010145 -0.000028669 2 1 0.000008643 -0.000000999 -0.000010585 3 1 0.000008401 0.000000673 -0.000001810 4 6 0.000156115 -0.000007758 0.000037583 5 1 0.000013521 0.000001516 0.000012334 6 6 0.000156234 0.000008824 0.000037699 7 1 0.000013532 -0.000001473 0.000012436 8 6 0.000105103 -0.000009418 -0.000028881 9 1 0.000008658 0.000001099 -0.000010693 10 1 0.000008428 -0.000000615 -0.000001810 11 6 -0.000251662 -0.000198373 -0.000004903 12 1 -0.000254992 0.000129324 0.000178272 13 1 0.000214698 0.000135771 -0.000182500 14 6 -0.000252492 0.000196642 -0.000004826 15 1 0.000215269 -0.000134250 -0.000182200 16 1 -0.000254446 -0.000131108 0.000178551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254992 RMS 0.000121172 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580120033 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 0.850569 -1.502752 0.629096 2 1 0 0.213648 -1.117426 1.413571 3 1 0 0.882614 -2.582022 0.599089 4 6 0 1.530752 -0.729135 -0.220703 5 1 0 2.158714 -1.177572 -0.996921 6 6 0 1.525829 0.739180 -0.220381 7 1 0 2.150682 1.192159 -0.996469 8 6 0 0.840572 1.507844 0.629837 9 1 0 0.206334 1.117911 1.414209 10 1 0 0.865376 2.587318 0.600303 11 6 0 -2.263725 -0.670897 -0.423010 12 1 0 -1.464887 -1.261968 -0.853295 13 1 0 -3.053007 -1.271529 0.007034 14 6 0 -2.267776 0.656469 -0.423373 15 1 0 -3.060709 1.252508 0.006345 16 1 0 -1.472555 1.252170 -0.853973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.080162 1.804422 0.000000 4 C 1.335399 2.134569 2.127282 0.000000 5 H 2.112088 3.097962 2.479547 1.094507 0.000000 6 C 2.490752 2.799751 3.480753 1.468324 2.162752 7 H 3.405188 3.859350 4.289317 2.162752 2.369745 8 C 3.010613 2.810572 4.090198 2.490752 3.405187 9 H 2.810572 2.235349 3.848542 2.799750 3.859349 10 H 4.090198 3.848543 5.169369 3.480753 4.289318 11 C 3.390831 3.116055 3.820541 3.800313 4.488214 12 H 2.759854 2.824368 3.059856 3.107723 3.627428 13 H 3.959587 3.559934 4.190111 4.621353 5.308369 14 C 3.936242 3.560693 4.632301 4.048431 4.825606 15 H 4.824662 4.279986 5.532157 5.005994 5.844160 16 H 3.896921 3.687821 4.728556 3.653280 4.371521 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134570 3.097963 1.081455 0.000000 10 H 2.127283 2.479549 1.080163 1.804421 0.000000 11 C 4.048468 4.825643 3.935995 3.560394 4.631891 12 H 3.653704 4.372137 3.897009 3.687598 4.728644 13 H 5.006036 5.844241 4.824184 4.279354 5.531400 14 C 3.799932 4.487558 3.390563 3.116225 3.820043 15 H 4.620740 5.307341 3.959031 3.560024 4.189110 16 H 3.107234 3.626535 2.760003 2.825127 3.059977 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327372 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514150 3.099712 1.082891 1.806206 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): 4.1183891 1.9912840 1.4983916 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 133.1412635341 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171169005E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000103569 0.000000478 -0.000017452 2 1 0.000004620 -0.000000080 -0.000004777 3 1 0.000008820 0.000000020 -0.000001400 4 6 0.000162515 0.000000392 0.000030120 5 1 0.000018017 0.000000047 0.000006099 6 6 0.000162719 0.000000644 0.000030187 7 1 0.000018075 0.000000059 0.000006132 8 6 0.000103596 0.000000298 -0.000017622 9 1 0.000004581 0.000000128 -0.000004819 10 1 0.000008848 0.000000046 -0.000001405 11 6 -0.000254784 -0.000001925 -0.000010611 12 1 -0.000002459 0.000000840 0.000038077 13 1 -0.000040523 0.000000688 -0.000040241 14 6 -0.000254663 0.000000187 -0.000010243 15 1 -0.000040498 -0.000000979 -0.000040182 16 1 -0.000002434 -0.000000843 0.000038137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254784 RMS 0.000067265 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 = 0.0004670596 Magnitude of analytic gradient = 0.0004660271 Magnitude of difference = 0.0000055989 Angle between gradients (degrees)= 0.6758 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860463247 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23325 # OF POINTS ALONG THE PATH = 65 # 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 0.858146 -1.502711 0.628054 2 1 0 0.217861 -1.117464 1.409839 3 1 0 0.890299 -2.581996 0.598114 4 6 0 1.542351 -0.729104 -0.218519 5 1 0 2.173882 -1.177544 -0.991864 6 6 0 1.537445 0.739223 -0.218190 7 1 0 2.165910 1.192220 -0.991377 8 6 0 0.848152 1.507861 0.628782 9 1 0 0.210507 1.117993 1.410436 10 1 0 0.873090 2.587349 0.599327 11 6 0 -2.282093 -0.670956 -0.424009 12 1 0 -1.467879 -1.261927 -0.826139 13 1 0 -3.086869 -1.271652 -0.022318 14 6 0 -2.286136 0.656403 -0.424347 15 1 0 -3.094558 1.252388 -0.022960 16 1 0 -1.475534 1.252121 -0.826771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080178 1.804418 0.000000 4 C 1.335399 2.134631 2.127268 0.000000 5 H 2.112115 3.098033 2.479536 1.094528 0.000000 6 C 2.490752 2.799834 3.480753 1.468335 2.162780 7 H 3.405210 3.859453 4.289332 2.162780 2.369777 8 C 3.010589 2.810631 4.090188 2.490751 3.405209 9 H 2.810632 2.235470 3.848623 2.799834 3.859453 10 H 4.090189 3.848623 5.169374 3.480753 4.289332 11 C 3.414638 3.132433 3.841989 3.830402 4.520487 12 H 2.753734 2.803960 3.054846 3.116824 3.646507 13 H 4.004937 3.605009 4.233179 4.665033 5.350176 14 C 3.956746 3.575031 4.649989 4.076679 4.855636 15 H 4.861919 4.317549 5.564829 5.046333 5.882160 16 H 3.892516 3.672185 4.725242 3.660991 4.387341 6 7 8 9 10 6 C 0.000000 7 H 1.094528 0.000000 8 C 1.335399 2.112115 0.000000 9 H 2.134632 3.098034 1.081467 0.000000 10 H 2.127269 2.479538 1.080178 1.804417 0.000000 11 C 4.076744 4.855725 3.956519 3.574715 4.649618 12 H 3.661445 4.388003 3.892623 3.671957 4.725359 13 H 5.046411 5.882298 4.861482 4.316929 5.564136 14 C 3.830031 4.519883 3.414355 3.132527 3.841507 15 H 4.664430 5.349203 4.004371 3.605016 4.232209 16 H 3.116325 3.645655 2.753825 2.804607 3.054935 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081599 1.807581 0.000000 14 C 1.327365 2.123905 2.126075 0.000000 15 H 2.126074 3.100477 2.524052 1.081598 0.000000 16 H 2.123906 2.514059 3.100479 1.083467 1.807581 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): 4.1259515 1.9634350 1.4815960 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 132.9568744881 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 -0.000001 0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713769994578E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 0.000098631 0.000006864 -0.000017521 2 1 0.000007951 -0.000000604 -0.000006986 3 1 0.000007943 0.000000472 -0.000001155 4 6 0.000135860 -0.000004953 0.000029514 5 1 0.000011856 0.000000996 0.000008765 6 6 0.000136046 0.000005901 0.000029679 7 1 0.000011869 -0.000000967 0.000008890 8 6 0.000098729 -0.000006188 -0.000017727 9 1 0.000007967 0.000000701 -0.000007111 10 1 0.000007974 -0.000000417 -0.000001147 11 6 -0.000226277 -0.000183888 -0.000008926 12 1 -0.000243408 0.000119971 0.000154317 13 1 0.000207169 0.000125697 -0.000158262 14 6 -0.000227106 0.000182319 -0.000008866 15 1 0.000207694 -0.000124246 -0.000158010 16 1 -0.000242899 -0.000121658 0.000154546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243408 RMS 0.000111074 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575390583 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 0.858071 -1.502717 0.628092 2 1 0 0.218069 -1.117475 1.410103 3 1 0 0.890200 -2.582002 0.598122 4 6 0 1.542012 -0.729105 -0.218679 5 1 0 2.173288 -1.177545 -0.992221 6 6 0 1.537105 0.739222 -0.218350 7 1 0 2.165314 1.192217 -0.991735 8 6 0 0.848076 1.507865 0.628820 9 1 0 0.210717 1.118005 1.410700 10 1 0 0.872990 2.587355 0.599335 11 6 0 -2.281701 -0.670955 -0.423895 12 1 0 -1.466970 -1.261924 -0.823539 13 1 0 -3.087014 -1.271644 -0.024736 14 6 0 -2.285745 0.656404 -0.424234 15 1 0 -3.094702 1.252380 -0.025378 16 1 0 -1.474624 1.252123 -0.824171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804415 0.000000 4 C 1.335392 2.134616 2.127263 0.000000 5 H 2.112095 3.098007 2.479517 1.094521 0.000000 6 C 2.490751 2.799828 3.480753 1.468335 2.162776 7 H 3.405201 3.859438 4.289323 2.162776 2.369775 8 C 3.010599 2.810645 4.090199 2.490750 3.405200 9 H 2.810645 2.235492 3.848640 2.799828 3.859438 10 H 4.090200 3.848640 5.169385 3.480753 4.289323 11 C 3.414187 3.132376 3.841559 3.829657 4.519575 12 H 2.751550 2.801673 3.052863 3.115080 3.645141 13 H 4.005405 3.606397 4.233582 4.664744 5.349360 14 C 3.956358 3.574985 4.649636 4.075979 4.854787 15 H 4.862303 4.318711 5.565131 5.046064 5.881415 16 H 3.890974 3.670447 4.723963 3.659505 4.386205 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134616 3.098008 1.081460 0.000000 10 H 2.127264 2.479519 1.080179 1.804414 0.000000 11 C 4.076043 4.854873 3.956131 3.574670 4.649264 12 H 3.659960 4.386865 3.891082 3.670220 4.724079 13 H 5.046142 5.881551 4.861866 4.318093 5.564438 14 C 3.829286 4.518968 3.413904 3.132472 3.841076 15 H 4.664141 5.348386 4.004841 3.606407 4.232612 16 H 3.114579 3.644285 2.751640 2.802323 3.052950 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327365 2.123634 2.125794 0.000000 15 H 2.125795 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082935 1.806301 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): 4.1260718 1.9640840 1.4819463 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 132.9661822640 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ex1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713762749714E-01 A.U. after 9 cycles NFock= 8 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 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 0.000098965 0.000000488 -0.000009021 2 1 0.000005562 -0.000000060 -0.000003011 3 1 0.000008366 0.000000024 -0.000000748 4 6 0.000140207 0.000000344 0.000024519 5 1 0.000014783 0.000000034 0.000004543 6 6 0.000140461 0.000000552 0.000024634 7 1 0.000014855 0.000000052 0.000004588 8 6 0.000098996 0.000000256 -0.000009183 9 1 0.000005513 0.000000114 -0.000003062 10 1 0.000008402 0.000000038 -0.000000746 11 6 -0.000229435 -0.000001818 -0.000013836 12 1 -0.000004417 0.000000781 0.000033051 13 1 -0.000034247 0.000000673 -0.000035672 14 6 -0.000229378 0.000000243 -0.000013533 15 1 -0.000034231 -0.000000922 -0.000035622 16 1 -0.000004403 -0.000000797 0.000033099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229435 RMS 0.000060175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004176941 Magnitude of analytic gradient = 0.0004169013 Magnitude of difference = 0.0000051537 Angle between gradients (degrees)= 0.6992 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.868064513 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49441 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001468 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 -0.04148 -11.49441 2 -0.04144 -11.23325 3 -0.04140 -10.97213 4 -0.04135 -10.71107 5 -0.04129 -10.45006 6 -0.04123 -10.18903 7 -0.04116 -9.92794 8 -0.04109 -9.66678 9 -0.04102 -9.40555 10 -0.04094 -9.14430 11 -0.04086 -8.88308 12 -0.04078 -8.62190 13 -0.04069 -8.36077 14 -0.04060 -8.09965 15 -0.04049 -7.83851 16 -0.04037 -7.57733 17 -0.04024 -7.31611 18 -0.04008 -7.05486 19 -0.03989 -6.79358 20 -0.03967 -6.53229 21 -0.03941 -6.27099 22 -0.03910 -6.00968 23 -0.03874 -5.74837 24 -0.03832 -5.48705 25 -0.03783 -5.22574 26 -0.03725 -4.96443 27 -0.03657 -4.70312 28 -0.03578 -4.44181 29 -0.03487 -4.18050 30 -0.03382 -3.91918 31 -0.03261 -3.65786 32 -0.03123 -3.39653 33 -0.02966 -3.13521 34 -0.02789 -2.87388 35 -0.02590 -2.61255 36 -0.02369 -2.35122 37 -0.02125 -2.08990 38 -0.01859 -1.82859 39 -0.01571 -1.56729 40 -0.01265 -1.30602 41 -0.00947 -1.04476 42 -0.00629 -0.78354 43 -0.00332 -0.52235 44 -0.00099 -0.26117 45 0.00000 0.00000 46 -0.00131 0.26131 47 -0.00556 0.52259 48 -0.01247 0.78388 49 -0.02125 1.04516 50 -0.03112 1.30644 51 -0.04157 1.56772 52 -0.05220 1.82901 53 -0.06272 2.09030 54 -0.07288 2.35160 55 -0.08242 2.61291 56 -0.09108 2.87421 57 -0.09857 3.13550 58 -0.10460 3.39675 59 -0.10886 3.65770 60 -0.11120 3.91564 61 -0.11226 4.16600 62 -0.11300 4.42664 63 -0.11358 4.68794 64 -0.11401 4.94927 65 -0.11432 5.21061 66 -0.11452 5.47196 67 -0.11462 5.73333 -------------------------------------------------------------------------- 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 0.858071 -1.502717 0.628092 2 1 0 0.218069 -1.117475 1.410103 3 1 0 0.890200 -2.582002 0.598122 4 6 0 1.542012 -0.729105 -0.218679 5 1 0 2.173288 -1.177545 -0.992221 6 6 0 1.537105 0.739222 -0.218350 7 1 0 2.165314 1.192217 -0.991735 8 6 0 0.848076 1.507865 0.628820 9 1 0 0.210717 1.118005 1.410700 10 1 0 0.872990 2.587355 0.599335 11 6 0 -2.281701 -0.670955 -0.423895 12 1 0 -1.466970 -1.261924 -0.823539 13 1 0 -3.087014 -1.271644 -0.024736 14 6 0 -2.285745 0.656404 -0.424234 15 1 0 -3.094702 1.252380 -0.025378 16 1 0 -1.474624 1.252123 -0.824171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804415 0.000000 4 C 1.335392 2.134616 2.127263 0.000000 5 H 2.112095 3.098007 2.479517 1.094521 0.000000 6 C 2.490751 2.799828 3.480753 1.468335 2.162776 7 H 3.405201 3.859438 4.289323 2.162776 2.369775 8 C 3.010599 2.810645 4.090199 2.490750 3.405200 9 H 2.810645 2.235492 3.848640 2.799828 3.859438 10 H 4.090200 3.848640 5.169385 3.480753 4.289323 11 C 3.414187 3.132376 3.841559 3.829657 4.519575 12 H 2.751550 2.801673 3.052863 3.115080 3.645141 13 H 4.005405 3.606397 4.233582 4.664744 5.349360 14 C 3.956358 3.574985 4.649636 4.075979 4.854787 15 H 4.862303 4.318711 5.565131 5.046064 5.881415 16 H 3.890974 3.670447 4.723963 3.659505 4.386205 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134616 3.098008 1.081460 0.000000 10 H 2.127264 2.479519 1.080179 1.804414 0.000000 11 C 4.076043 4.854873 3.956131 3.574670 4.649264 12 H 3.659960 4.386865 3.891082 3.670220 4.724079 13 H 5.046142 5.881551 4.861866 4.318093 5.564438 14 C 3.829286 4.518968 3.413904 3.132472 3.841076 15 H 4.664141 5.348386 4.004841 3.606407 4.232612 16 H 3.114579 3.644285 2.751640 2.802323 3.052950 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327365 2.123634 2.125794 0.000000 15 H 2.125795 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514059 3.099726 1.082935 1.806301 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): 4.1260718 1.9640840 1.4819463 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324456 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114554 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288588 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.859952 0.000000 0.000000 0.000000 14 C 0.000000 4.288574 0.000000 0.000000 15 H 0.000000 0.000000 0.859953 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.324456 2 H 0.154847 3 H 0.147425 4 C -0.114538 5 H 0.137067 6 C -0.114554 7 H 0.137068 8 C -0.324439 9 H 0.154847 10 H 0.147424 11 C -0.288588 12 H 0.148186 13 H 0.140048 14 C -0.288574 15 H 0.140047 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022184 4 C 0.022530 6 C 0.022514 8 C -0.022168 11 C -0.000354 14 C -0.000339 APT charges: 1 1 C -0.324456 2 H 0.154847 3 H 0.147425 4 C -0.114538 5 H 0.137067 6 C -0.114554 7 H 0.137068 8 C -0.324439 9 H 0.154847 10 H 0.147424 11 C -0.288588 12 H 0.148186 13 H 0.140048 14 C -0.288574 15 H 0.140047 16 H 0.148187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022184 4 C 0.022530 6 C 0.022514 8 C -0.022168 11 C -0.000354 14 C -0.000339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329661822640D+02 E-N=-2.239804578978D+02 KE=-2.079567398300D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.009 -0.095 52.733 -15.582 -0.053 24.005 This type of calculation cannot be archived. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:29:58 2017.